simulation of industrial processes for control engineers, elsevier (1999)

stoichiometric coefficient of the ith component in the jth reaction jth nominally constant parameter value of jth nominally constant parameter expected in advance constant used in Antoin

Simulation of Industrial Processes for

Control Engineers

by Philip J Thomas

• Publisher: Elsevier Science & Technology Books

Foreword

by Prof Dr.-Ing Dr h.c mult Paul M Frank, Gerhard-Mercator-Universit~it, Duisburg, Germany

Mathematical modelling and simulation are of funda-

mental importance in automatic control They form

the backbone of the analytical design methodology for

open-loop and closed-loop control systems They rep-

resent the first step that a control engineer has to take

when he has the task of designing a control system

for a given plant Not only is the analytical model an

essential part of the design method, it is also indispens-

able in the analysis of the resulting control concept On

the one hand, it is needed for the analysis of stabil-

ity and robustness of the control system, on the other

hand it is used for the (nowadays exclusively digital)

computer simulation of the plant in order to perform

an online check of the resulting electronic controller

within the closed-loop control systems

Besides this, mathematical modelling and simulation

play an increasing role in computer-aided approaches

for control systems design and optimization Due to

the present tremendous progress in computer tech-

nology, analytical optimization techniques are being

more and more replaced by systematic trial and error

methods and evolutionary algorithms using digital sim-

ulations of the processes There is a clear trend at the

moment towards such computer-assisted approaches

This implies that mathematieal modelling and simula-

tion as a pre-condition will gain increasing importance

This is especially true for the field of automation

and optimization in the chemical and process indus-

tries, because here it is common for the plants and

their models to be rather complex and non-linear, so

that analytical design and optimization techniques fail

or at least are extremely cumbersome Maybe it is

no exaggeration to anticipate that in the future the

mathematical model will belong within the technical

specification of any dynamic device used in a technical

plant

The work of Professor Thomas is a highly important

contribution to the attainment of these objectives in

the field of process engineering On the solid grounds

of his long practical experience and expertise in

the design of process control systems, he uses the

systematic approach to modelling and simulation of

dynamical systems in the process industries, rang-

ing from the detailed understanding of the physical

processes occurring on the plant to the codification

of this understanding into a consistant and complete set of descriptive equations With thoroughness and lucidity, the text explains how to simulate the dynamic behaviour of the major unit processes found in the chemical, oil, gas and power industries Determined attempts have been made to derive the descriptive equations from the balance equations - the first princi-

p l e s - in a clear, step by step, systematic manner, with every stage of the argument included Thus, the book contributes to both the simulation of industrial plants by control engineers and a deep understand- ing of the quantitative relationships that govern the physical processes Reflecting his exceptionally broad expertise in a wide variety of areas in applied con- trol theory, systems theory and engineering, Professor Thomas's treatment of modelling and simulation of industrial processes casts much light on the underlying theory and enables him to extend it in many important directions

The present volume is concerned, in the main, with the fundamental concepts of dynamic simulation- including thermodynamics and balance equations - and their application to the great variety of processes and their components in the process industries This pro- vides indeed a good grounding for all those wishing to apply dynamic simulations for industrial process plant control It serves for both undergraduate engineering students in electrical, mechanical and chemical engi- neering specializing in process control, starting from their second year, and for postgraduate control engi- neering students However, it may also be considered

as a very valuable reference book and practical help

to control and chemical engineers already working in industry The great variety of subsystems and technical devices occurring in plants of chemical and process industry are tackled in full detail and can be used directly to setup digital computer programms There- fore, the book can be highly recommended to practical control engineers in this field

Professor Thomas's treatise is clearly a very impor- tant and comprehensive accomplishment It deepens the understanding of the dynamic behaviour of techni- cal plants and their components and stimulates a more extensive application of modelling and simulation in the field of the process industries

Notation

The wide range of subjects covered by the book causes

occasional problems with duplication of symbols Use

has been made of generally recognized notation wher-

ever possible, and normally the meaning of each sym-

bol is clear enough in its context However, a particular

difficulty arises in any process engineering text from

conflicting demands for the use of the letter v: both

specific volume and velocity have strong claims It has

been decided in this book to use v to denote specific

volume, and to assign to velocity the symbol, c, on

the basis that c has an association with speed for most

scientists and engineers, albeit the speed of light SI

units are assumed

stoichiometric coefficient of the

ith component in the jth

reaction

jth nominally constant

parameter

value of jth nominally constant

parameter expected in advance

constant used in Antoine

equation for vapour pressure

constants used in Margules

correlation for distillation

throat area of nozzle; effective

throat area of valve at a given

vector of constant parameters

vector of optimally chosen

CB

Cc Cij

Cmax

Cmin

C n

Cp Cri Cro Cson

boiloff rate of component j from the liquid in plate i vector of boiloff rates on plate i

n x I input matrix for a linear system

signal produced by controller velocity

stoichiometric coefficient gain of filter for white noise for parameter j

average linear speed of turbine blade

critical velocity - speed of sound at local conditions gain of transfer function, gij

maximum value of controller output signal

minimum value of controller output signal

neutron speed specific heat at constant pressure

velocity of incoming gas relative to turbine blade velocity of outgoing gas relative to turbine blade speed of sound in the fluid specific heat at constant volume vector associated with

distillation plate i conductance constant used in Antoine equation for vapour pressure

= C~/C,,, ratio of valve gas

flow conductance to liquid flow conductance at a given valve opening

= C*g/C,*,, ratio of gas sizing

coefficient to liquid sizing coefficient, both at a given valve opening

m 2

[(scf/US gall) (min/h)/ (psi)l/21

.~

XVll

= CJC~.,, ratio of valve gas

flow conductance to liquid flow

conductance for the valve as

far as the throat only Both

conductances at a given valve

opening

= Cg/Cv,, ratio of gas sizing

coefficient to liquid sizing

coefficient, for the valve as far

as the throat only, both at a

given valve opening

discharge coefficient

valve friction coefficient for

gas at high-pressure ratios

CFcu valve friction coefficient for

gas at high-pressure ratios at

C T total conductance of line plus

valves and fittings

C,, = yCv, liquid flow conduc-

tance at valve opening, y

C,* liquid sizing coefficient at a

given valve opening, equal to

the valve capacity for water

C v liquid flow conductance for

fully open valve

C~, constant of proportionality for

fully open valve, assuming that

the differential pressure and

specific volume are constant

C~t ratio of measured velocity

downstream of nozzle to the

velocity that would have

occurred if the expansion had

been isentropic

C,,, liquid flow conductance at a

given valve opening for the

valve as far as the throat only

Cvr valve conductance to the valve

throat at fully open

[(scf/US gall)

derivative term in controller output signal

diameter constant used in Riedel equation for vapour pressure specific enthalpy drop across the ith stage of a turbine under isentropic conditions

average partial heat of solution

of component j valve size work done against friction in the small element by unit mass

of the working fluid heat flux into the small element per unit mass flow = heat input per unit mass of the working fluid

useful power abstracted from the small element per unit mass flow = useful work done by unit mass of the working fluid error, =difference between measured variable and setpoint error term after modification by limiting

energy expression involved in estimating the pressure ratio across the valve that will lead

to choked gas flow activation energy for reaction sum of the squared flow errors total vapour flow from distillation plate i to plate i + 1 vector of differences between model and plant measured transients

vector of differences between model and plant measured transients with the optimal set

of constant parameters Fanning friction factor function

multiplying factor to account for the additional metal contained in the baffles, assumed to be at the same temperature as the heat exchanger shell

[US gall/ min/ (psi)t/21

kmol/s

fco,,,b combination function,

combining f hpr and f lpr

f e function derived from Fisher

Universal Gas Sizing Equation

f.aow generalized mass-flow function

fhp~ high-pressure-ratio function

ftp,, long-pipe approximation flow

function

flt,~ low-pressure-ratio function

fLa liquid-gas function, used to

approximate gas flow through a

valve by analogy with the

liquid flow case

f,,o~ nozzle flow function

fNV nozzle-valve function used to

model gas flow through the

valve by analogy with nozzle

flow

fNVA approximating function for fNV

fpipe pipeflow function

fPi function relating head to

volume flow at design speed

for a centrifugal pump

demand to volume flow at

design speed for a centrifugal

pump

fl,3 efficiency function, dependent

on volume flow and speed for

a centrifugal pump

fsh,,~k shock correction factor for

blade efficiency

F frictional loss per unit mass of

the working fluid along whole

length of the pipe

FLi liquid feed flow to plate i

of the state, x, and forcing

G specific gravity with respect to

water at 60~

respect to air at same

kd kd~

K~

constant used in converting activity coefficient for component j to a different temperature range vector function dependent on the vector z

transfer function matrix specific enthalpy sum of weighted squared deviations

pump head Lagrange function polytropic head isentropic head vector function

integral term in controller output signal

adjusted value of integral term desaturated integral term general integer index moment of inertia Jacobian state matrix Jacobian matrix for parameter variations in companion model Jacobian input matrix

Jacobian state matrix for companion model controller gain general constant, meaning dependent on local text forward velocity constant multiplication factor for the nuclear reactor

backward velocity constant frequency factor for the reaction

delayed neutron component of multiplication factor

component of multiplication factor associated with delayed neutron group i

prompt neutron component of multiplication factor

= Aa (i)" j /(t~ja.~ + aja2)

vapour pressure function energy loss in velocity heads heat transfer coefficient energy loss in velocity heads due to bend or fitting cavitation coefficient for a rotary valve at a given valve opening

effective thermal conductivity

kgm 2

Pa

W/(m 2 K)

W/m

cavitation coefficient for a

rotary valve at fully open

energy loss in velocity heads

due to contraction at the inlet

energy loss in velocity heads

due to pipe friction

pressure recovery coefficient

for liquid flow through valve at

a given opening

pressure recovery coefficient

for liquid flow through valve at

fully open

total energy loss in velocity

heads

energy loss in velocity heads

due to valve at a given opening

energy loss in velocity heads at

the fully open valve when the

valve size matches the pipe

diameter

dimension of vector of forcing

functions

level

average neutron lifetime

length of component or pipe

effective pipelength

total liquid flow from

distillation plate i to plate i-1

mass

polytropic exponent for

frictionally resisted adiabatic

expansion

polytropic exponent for

frictionally resisted adiabatic

expansion over the convergent

part of the nozzle

polytropic exponent for

frictionally resisted adiabatic

expansion over the convergent

part of the nozzle when the

flow is critical

polytropic exponent for

frictionally resisted adiabatic

expansion over the convergent

part of the nozzle for the

pij

p,

Ptca t, Ptwp

Mach number = ratio of velocity to the local sound velocity

general index dimension of state vector polytropic index of gas expansion

concentration of neutrons

concentration of delayed neutrons

concentration of delayed neutrons in group i number of neutrons in one of the M groups

concentration of prompt neutrons

number of cells rotational speed in revolutions per second

number of molecules in a kilogram-mole, = 6.023 • 10 26 (Avogadro's number • 1000) concentration of fissile nuclei

number of degrees of freedom for a gas

Reynolds number pressure

pressure at the critical point for the fluid (point of indefinite transition between liquid and vapour)

partial pressure of component j

in distillation plate i throat pressure for the nozzle

or valve throat pressure at cavitation vapour pressure at the valve throat temperature

vapour pressure power

proportional term in controller output signal

power demanded by the pump

kmol kmol

m 3 neutrons/

m 3 neutrons/

m 3 neutrons/

modified proportional term

pumping power, i.e useful

power spent in raising the

pressure of the fluid

power supplied to the pump

quality of steam

heat

volumetric flow rate

volume flow in US gallons per

min

volume flow in cubic feet per

hour

critical or choked flow of gas

through the valve

equivalent volume flow in

standard cubic feet per hour

ratio of pressures at stations '1'

and '2'

critical pressure ratio for a gas

reaction rate density, referred

to the volume of the packed

bed

fraction of pressure ratio down

to which an ordered expansion

can occur

ratio of the pressure at valve

inlet to the pressure at the

critical point for the fluid

ratio of valve throat pressure at

a given opening to the vapour

pressure of the fluid at the

valve-inlet temperature

universal gas constant,

value - 8314

remainder term, equal to the

adjusted integral term less the

integral term

exponentially lagged version of

the remainder term

ratio of blade speed to

incoming gas speed

rate of radioactive decay of

precursor group i

valve rangeability, = ratio of

maximum to minimum valve

ft3/h standard ft3/h standard ft3/h

kmol rxn/(m 3 s)

J/(kmolK)

nuclei/

(m 3 s)

J/(kg K) J/(kg K)

T i integral action time or reset time

U = QNo/N, ratio of flow to

T = 520~ of an arbitrary mass of gas that has volume V

at arbitrary conditions P s, Tt molecular weight

polytropic specific work isentropic specific work mass flow

critical flow for a gas cavitating flow for liquid through a rotary valve

Wchoke choking flow of liquid through

a valve (fractional) valve travel, fully shut = 0, fully open = 1 distance

mole fraction of component j

in the liquid phase in distillation plate i steam dryness fraction at the start of the expansion n-dimensional vector of system states

n-dimensional vector of system states driven with variations in the nominally constant parameters

y (fractional) valve opening, fully shut = 0, fully open = 1

in the vapour phase in distillation plate i expansion factor k-dimensional vector of model outputs

t3

V Vscf

W

Wp

Ws

W w,

m3/s

m3/kg

m 3

standard cubic feet

J/kg J/kg kg/s kg/s

kg/s

kg/s

m

xxii Notation

outputs when the model is

driven with variations in the

nominally constant parameters

zuj mole fraction of component j

in the liquid feed to distillation

plate i

dependent on temperature and

pressure Z = l for an ideal gas

at a angle of turbine nozzle,

measured relative to the

direction of turbine wheel

motion

at~ composite term for net heat

input to boiling vessel

at2 angle of gas stream leaving

turbine stage, measured relative

to the direction of turbine

wheel motion

at2 composite term for total heat

capacity of contents of boiling

vessel

at "~- tl 9 combinations of variables for

att,,i~ distillation plate i, sometimes

(n = 1 making particular reference to

to 7) component j

atjd steady deviation from optimal

value of nominally constant

parameter j that causes the

mean squared error to double

atj~ steady deviation from optimal

value of nominally constant

parameter j

= vector of variations to

constants, a

~in angle of approach to turbine blade of the incoming gas jet

y ratio of the specific heats,

Cp/C,., = index for isentropic expansion for a gas

of chemical C is raised in forward reaction

?,' power to which concentration

of chemical C is raised in backward reaction

~,q activity of component j on distillation plate i

8MR increase in the kilogram-moles

to match measured variable i

A c change of speed in the direction

of turbine wheel motion Ahx actual change in specific enthalpy through the nozzle Ah,v, change in specific enthalpy through the nozzle for an isentropic expansion

A p differential pressure

AHj enthalpy of reaction j

Ally internal energy of reaction j

e a measure of the average height of the excrescences on the pipe surface

e/D relative roughness of the pipe surface

function gij(s), associated with output i and parameter j

r/s blade efficiency

degrees degrees

degrees

nuclei kmol

r x n

m

nozzle efficiency for the

expansion taking place in the

moving blades of a reaction

height of the liquid on tray i

measured value of plant

variable, Of,

plant variable

setpoint for plant variable, Op

height of the weir on

nuclear power density averaged

over the core

constant used in pressure ratio

polynomial

degree of reaction in a turbine

stage

reactivity

effective cross-sectional area

for fission of each fissile

frictional shear stress

standard deviation expected in

advance for parameter j

valve stroking time

heat flux per unit length

'phi', = f o r ( c p / T ) d T , the

temperature-dependent

component of specific entropy

heat flux

white noise intensity

state difference vector: X - x

vector of outputs of companion model

rotational speed in radians per second

break frequency defining frequency content of the variation of parameter j undamped natural frequency of tranfer function gij relating the variance of output i to nomi- nally constant parameter, j

Additional subscripts and superscripts

.

1 at upstream station or inlet

2 at downstream station or outlet

cs critical and isentropic

C relating to the distillate side

of the distillation column condenser

neutrons/ (m 2 s)

W/m

rad/s

rad/s

rad/s

ri relative at the inlet

ro relative at the outlet

z due to height difference

^ specified per kilogram-mole

9 in US units

Table of Contents

Foreword, Page xv

Notation, Pages xvii-xxiv

1 - Introduction, Pages 1-4

2 - Fundamental concepts of dynamic simulation, Pages 5-20

3 - Thermodynamics and the conservation equations, Pages 21-31

4 - Steady-state incompressible flow, Pages 32-40

5 - Flow through ideal nozzles, Pages 41-49

6 - Steady-state compressible flow, Pages 50-59

7 - Control valve liquid flow, Pages 60-67

8 - Liquid flow through the installed control valve, Pages 68-73

9 - Control valve gas flow, Pages 74-89

10 - Gas flow through the installed control valve, Pages 90-107

11 - Accumulation of liquids and gases in process vessels, Pages 108-116

12 - Two-phase systems: Boiling, condensing and distillation, Pages 117-134

13 - Chemical reactions, Pages 135-151

14 - Turbine nozzles, Pages 152-171

15 - Steam and gas turbines, Pages 172-189

16 - Steam and gas turbines: Simplified model, Pages 190-203

17 - Turbo pumps and compressors, Pages 204-220

18 - Flow networks, Pages 221-238

19 - Pipeline dynamics, Pages 239-255

20 - Distributed components: Heat exchangers and tubular reactors, Pages 256-267

21 - Nuclear reactors, Pages 268-281

22 - Process controllers and control valve dynamics, Pages 282-295

23 - Linearization, Pages 296-307

24 - Model validation, Pages 308-322

Appendix 1 - Comparative size of energy terms, Pages 323-327

Appendix 2 - Explicit calculation of compressible flow using approximating functions, Pages 328-340

Appendix 3 - Equations for control valve flow in SI units, Pages 341-343

Appendix 4 - Comparison of Fisher Universal Gas Sizing Equation, FUGSE, with the nozzle-based model for control valve gas flow, Pages 344-347

Appendix 5 - Measurement of the internal energy of reaction and the enthalpy

of reaction using calorimeters, Pages 348-350

Appendix 6 - Comparison of efficiency formulae with experimental data for convergent-only and convergent-divergent nozzles, Pages 351-362

Appendix 7 - Approximations used in modelling turbine reaction stages in design conditions, Pages 363-368

Appendix 8 - Fuel pin average temperature and effective heat transfer coefficient, Pages 369-373

Appendix 9 - Conditions for emergence from saturation for P + I controllers with integral desaturation, Pages 374-377

Index, Pages 379-390

1 Introduction

Much of control engineering literature has concen-

trated on the problem of controlling a plant when a

mathematical model of that plant is at hand, at which

time a large number of effective techniques become

available to help design the control system Unfortu-

nately for the control engineer working in the process

industries, the assumption that mathematical models

exist for his plants is seriously flawed in practice

Coming to a plant for the first time, the best the control

engineer can realistically expect is steady-state models

for a subset of the key plant items, perhaps supple-

mented by steady-state, plant-performance data if the

plant has begun operating

The predominantly steady-state nature of most avail-

able models arises from their origin as tools for the

design engineers The design engineer will be concer-

ned almost exclusively with producing a flowsheet for

a single operating point Very properly, he will wish to

optimize the performance of the plant at that point, first

through choosing the right structure for the plant and

then by specifying the right equipment, including the

right sizes of pipe, of pumps, of chemical reactor and

so on This will be a complicated, iterative process and,

to simplify it, the designer will normally assign to the

control engineer the equally difficult job of ensuring

that the plant as designed will remain at the operating

point that has been chosen A result of this division

of labour is that the designer's mathematical model

will be constructed under the assumption that solu-

tion is necessary only at the design point, so that a

steady-state model suffices

While it is desirable for the control engineer to make

an early input to the design process, it is nevertheless

often the case that the major items of plant equip-

ment will have been chosen by the time the control

engineer appears on the scene Even though such a

procedure may make good control more difficult (as,

for example, when vessels sized for steady-state per-

formance are too small to give ideal buffering against

disturbances), the practice has the beneficial effect of

reducing the 'problem space' for the dynamic simu-

lation: the sizes and characteristics of the major plant

vessels and machinery will often be fixed at the time

of writing the program However, unlike the flowsheet

package used by the design engineer, the control engi-

neer's simulation model must calculate conditions not

just once at the designed-for steady-state, but over and

over again as the plant's conditions change with time

in response to disturbances and interactions with con-

nected plant Further, the design engineer's model may

well neglect conditions a long way from the design point, under the implicit but overly optimistic assump- tion that such conditions will not be met in practice Experience shows, however, that plants are often oper- ated a very long way from their design points, either temporarily because of an unexpected plant upset, or

at the direction of plant management, who may wish

to maximize production despite part of the plant being down for maintenance The control scheme will be expected to cope with these eventualities, and so must the control engineer's simulation model

It may be seen from the above that the mod- elling and simulation task facing the control engi- neer is significantly different from that facing the design engineer Some, noting the significant effort implicit in the design model when finalized for flow- sheet conditions, have argued that this steady-state model can be 'dynamicized' so as to transform it into

a dynamic simulation model capable of calculating transient behaviour But such a strategy represents an attempt to move from the particular to the general, since the most general statement of the plant's physics, chemistry and engineering will be dynamic, and the steady state is just one special case The proper start- ing point for the dynamic simulation model lies with the time-dependent laws for the conservation of mass, energy and momentum It is by applying these funda- mental physical principles to the unit processes making

up the plant that the modeller may construct an ele- gant dynamic simulation that will be computationally efficient

The current availability of a number of effective continuous simulation languages means that the con- trol engineer has excellent tools at his disposal to set down his mathematical description into a form that will produce a time-marching simulation Some simu- lation languages offer a number of advanced features

in addition, such as linearization about one or more chosen operating points to produce the canonical con- trol matrices, A, B, C and D, and numerical evaluation

of the frequency responses for stability assessment and control system design But the riches available from the present generation of continuous simulation lan- guages should not deceive the reader into thinking that the control engineer's job has been thereby rendered nugatory Far from it These features will be of use only after the mathematical model has been derived The major task facing the control engineer working in the process industries is the detailed understanding of the physical processes occurring on the plant and the

2 Simulation of Industrial Processes for Control Engineers

codification of this understanding into a consistent and

complete set of descriptive equations

This is the background against which the book

has been written The text sets out to explain how

to simulate the dynamic behaviour of the major unit

processes found in the chemical, oil-and-gas and power

industries A determined attempt has been made to

derive the descriptive equations from first principles in

a clear, step-by-step manner, with every stage of the

argument included The book is designed allow the

control engineer to simulate his industrial plant and

understand quantitatively how it works

The two chapters following introduce the subject

Chapter 2 covers the fundamental principles of dyna-

mic simulation, including the nature of a solution in

principle, model complexity, lumped and distributed

systems, the problem of stiffness and ways to over-

come it Chapter 3 provides the thermodynamic back-

ground required for process simulation and derives the

conservation equations for mass and energy applied to

lumped systems, including the equation for the con-

servation of energy for a rotating component such as

a turbine The chapter goes on to apply the conserva-

tion equations for mass, energy and momentum to the

important case of one-dimensional fluid flow through

a pipe

Chapters 4 through to l0 are devoted to deriving

and explaining the equations for calculating the flow

of fluid between plant components Such flow may

usually be assumed to be in an evolving steady state

because the time constants associated with establishing

flow are usually much smaller than those of the other

plant components being simulated (Situations where

this assumption is untenable are covered in Chapter 19,

which deals with the transient behaviour of long

pipelines.) Chapter 4 deals with steady-state, incom-

pressible flow, deriving the necessary relationships

from the steady-state energy equation The chapter

introduces the Fanning friction factor, as well as pres-

sure drops associated with bends and at pipe entry and

exit Finally an equation is presented to calculate mass

flow from the pipe inlet conditions and outlet pressure,

applicable to liquids and also to gases and vapours

where the total pressure drop is less than about 5%

Moving on to compressible flow, it is first of all

necessary to explain the physics of flow through an

ideal, frictionless nozzle Chapter 5 shows how the

behaviour of such a nozzle may be derived from

the differential form of the equation for energy con-

servation under a variety of constraint conditions:

constant specific volume, isothermal, isentropic and

polytropic The conditions for sonic flow are intro-

duced, and the various flow formulae are compared

Chapter 6 uses the results of the previous chapter in

deriving the equations for frictionally resisted, steady-

state, compressible flow through a pipe under adia-

batic conditions, physically the most likely case on

a process plant Full allowance is made for choked flow The resulting equations are implicit and nonlin- ear, but a simple solution scheme is given, iterating

on the single variable of the pressure just downstream

of the effective nozzle at the pipe's entrance A num- ber of methods are presented to replace the implicit set

of compressible flow equations with simpler, explicit equations without significant loss of accuracy Full details of the explicit approximating functions are given in Appendix 2 for four values of the specific- heat ratio, corresponding to the cases of dry, satu- rated steam, superheated steam, diatomic gas and monatomic gas

Chapter 7 describes liquid flow through a control valve, including flashing and cavitation effects The effect of partial valve openings is covered, as well

as the various forms of valve characteristic: equal percentage, butterfly, linear and quick-opening The control valve on the plant will be preceded and suc- ceeded by finite line conductances, and it is neces- sary to allow for these in calculating the effect of the control valve on flow The situation is complicated for liquid flow by the possibilities of choking and cavi- tation within the valve Chapter 8 presents an explicit procedure for calculating liquid flow from the pipe's upstream and downstream pressures

Chapter 9 describes a model for gas flow through

a control valve based on nozzle concepts, includ- ing sonic effects The long-established Fisher Uni- versal Gas Sizing Equation is also explained, with a detailed derivation given in Appendix 3 and a compari- son with the nozzle-based model given in Appendix 4 Chapter l0 presents three methods for calculating the flow of gas through a line containing a control valve, making full allowance for potential sonic flow both

in the valve and at pipe outlet The first two meth- otis are dependent on the satisfaction of a convergence criterion and so require an indefinite number of itera- tions, but the third, more approximate method allows the number of iterations to be fixed at a low number

in advance

Chapter 11 considers the accumulation of liquids and gases in process vessels, both when the temp- erature is constant and when it varies as a result

of heat exchange The usefulness of kilogram-mole units (kmol) in modelling gas mixtures is explained Chapter 12 treats the more complex case of liquid and vapour mixtures in vapour-liquid equilibrium The new Method of Referred Derivatives is employed

to generate explicit solutions for the behaviour both

of boiling vessels, such as are used in steam plant and refrigeration systems, and for the more com- plex system comprising a multicomponent distillation column The latter set of equations allows for the use

of activity coefficients, and it is proposed that the Margules correlation will give sufficient accuracy for control engineering purposes Chapter 13 explains the

principles underlying chemical reactions, generalizing

these to the case of several concurrent reactions with

large numbers of reagents and products The princi-

ples of time-dependent mass and energy balance are

then extended to the case of chemical reaction so that

the transient behaviour can be calculated Finally the

chapter explains in detail how to simulate both a gas

reaction taking place inside a reaction vessel and a liq-

uid reaction inside a continuously stirred, tank reactor

The next four chapters are devoted to process

machines, starting with turbines An accurate model

of a turbine requires consideration of the ineffi-

ciency introduced by frictional losses in its nozzles

Chapter 14 builds on the introduction to nozzles given

in Chapter 5 to allow for the effect of friction The

chapter also introduces the concept of stagnation pro-

perties of thermodynamic variables to account for the

non-negligible velocities found at the nozzle inlet in

a real turbine The problem of accounting for con-

ditions a long way from the design point is often

neglected by the design engineer, but, as noted pre-

viously, can be one of great significance to the control

engineer, whose control schemes will be expected to

cope with potentially major deviations from the nomi-

nal operating point New results are therefore presented

on explicit methods for calculating the efficiencies of

both convergent-only and convergent-divergent noz-

zles over the full pressure range, not just at the design

point Details of comparisons with experimental data

are given in Appendix 6 Chapter 15 continues the

consideration of off-design conditions, and presents

new, explicit methods of calculating the efficiency of

impulse and reaction blading in a turbine over the full

range possible for the ratio of blade speed to gas/steam

speed The chapter goes on to list the sequence of

steps necessary to calculate the power of the tur-

bine Chapter 16 presents a number of simplifications

that can be made without degrading significantly the

accuracy of the turbine-power calculation, including

neglecting the effect of interstage velocities, utilizing

the concept of a stage efficiency calculated as a function

of the nozzle and blade efficiencies, and, when simu-

lating a steam turbine, using simple analytic functions

to approximate steam table data

Chapter 17 describes the modelling of turbo pumps

and compressors Dimensional analysis is applied to

the pump in order to derive the affinity laws from first

principles The energy equation is used to derive the

differential equation describing the dynamics of pump

speed, and a method of calculating the flow of liquid

being pumped through a pipe is given, which can be

made fully explicit if the head versus flow characteri-

stic is approximated by a polynomial of third order or

lower The chapter goes on to explain the foundations

for the two methods used to calculate the performance

of a rotary compressor: the first, often used in the

USA, is based on polytropic head characteristics, while

Introduction 3

the second, often used by European manufacturers, is based on the pressure ratio characteristics Methods of modelling the flows and pressures associated with a general multistage compressor are given using each of the two performance models

The principles for modelling flow networks with rapidly settling flow are laid out in Chapter 18, which covers both liquid and gas flow networks The chapter begins by setting down explicit equations for com- bining simple parallel and series conductances and then moves on to consider more complex networks where a direct explicit solution is not available Two methods of solution are presented The first is iter- ative, based on the Newton-Raphson method The basis of the method is explained, as are the difficulties caused to the method by the points of inflexion that are inherent in the flow equations near the point of flow reversal The chapter explains how the flow equations may be modified with little loss of accuracy to speed

up the solution The second technique presented is based on the Method of Referred Derivatives, which converts the set of implicit, nonlinear, simultaneous equations into an equivalent set of linear equations which may be solved for the time-derivatives of the original variables, either explicitly or by Gauss elimi- nation Finally, the chapter shows a way of modelling liquid networks containing nodes of significant volume whose temperatures may vary

The next two chapters deal with distributed sys- tems Chapter 19 considers the situation of a long pipeline, when the establishment of flow takes an appreciable time The equations governing the dyna- mics of long liquid and gas pipelines are derived from first principles, based on the conservation of mass and momentum The Method of Characteristics

is explained, including how to interface it to practi- cal boundary conditions such as pumps, in-line valves and pipe junction headers The application of finite differences is also considered, and a practical scheme based on central differencing is outlined, together with recommendations for the spatial and temporal step- lengths Chapter 20 derives the equations for a typical, shell-and-tube heat exchanger from the mass balance and energy balance equations for both liquids and gases A solution sequence using finite differences is presented to calculate the dynamic performance of a counter-current heat exchanger The chapter goes on

to derive the equations governing the behaviour of

a catalyst bed reactor operating on gaseous reagents Chemical kinetics equations from Chapter 13 are com- bined with the equations for conservation of mass and energy in order to produce a fully dynamic model A solution scheme based on finite differences is given Nuclear reactors produce nearly a fifth of the world's electricity, and so must now be accounted a com- mon unit process in the power generation industry Chapter 21 explains the process of nuclear fission and

4 Simulation of Industrial Processes for Control Engineers

emphasizes the importance of delayed neutrons in both

thermal and fast reactors Neutron kinetics equations

are derived from first principles based on a point

model The chapter explains the process of heat trans-

fer to the reactor coolant, and how reactor temperature

effects feed back to the neutron kinetics through the

reactivity temperature coefficients

Chapter 22 provides equations for typical process

controllers and control valve dynamics The controllers

considered are the proportional controller, the propor-

tional plus integral (PI) controller and the proportional

plus integral plus derivative (PID) controller Integral

desaturation is an important feature of PI controllers,

and mathematical models are produced for three dif-

ferent types in industrial use The control valve is

almost always the final actuator in process plan A

simple model for the transient response of the control

valve is given, which makes allowance for limitations

on the maximum velocity of movement In addition,

backlash and velocity deadband methods are presented

to model the nonlinear effect of static friction on the

valve

The last two chapters are concerned with ensuring

that the final simulation model is fit for the purpose

intended Chapter 23 deals with iinearization, which

provides a valuable, diverse technique for checking

that the main simulation model has been programmed

correctly This is most important in the real industrial

world, where the control engineer may be modelling

a particular plant or plant area for the first time The

concept of linearization is relatively easy to set down,

but the difficulties inherent in linearizing the equations

for a complex plant should not be underestimated

Accordingly extensive examples are given, based on

actual plant experience The last chapter, Chapter 24,

deals with model validation: the testing of the model,

preferably as a whole, but at least in part, against

empirical data The earliest control engineering models

tended to be simplified, analytic linearizations of sys-

tem behaviour about an operating point, used more or

less exclusively for the selection of control parameters

Not too much was expected from the dynamic model,

and so the requirement for rigorous model validation,

as opposed to intuitive feel, was small Nowadays,

however, the advent of massive computing power at

a low cost means that more and more is expected of

simulation models, beginning with control parameter

selection, but moving on to trip system evaluation and

safety studies on the one hand and process optimization

on the other Hence the increased importance of formal

model validation Chapter 24 describes the basis of the

formal validation technique known as Model Distor-

tion The chapter concludes the book by explaining

how the technique may be applied to real empirical

data to produce a quantitative validation of the simu- lation model

The text makes a feature of setting down, where appropriate, the sequence in which the modelling equations may be solved Detailed worked examples are also provided throughout the text

Given that literally thousands of equations are pre- sented in total, it is appropriate to comment on the way

in which the algebraic arguments have been built up

It should be observed first of all that every equation represents an enormous compression over the natural language that would have been needed to express the same idea Despite this, I suspect that I am not alone in having noticed and indeed suffered from the custom of

a good many mathematical authors whose habit is to skip lines of equations in their enthusiasm to develop

an idea Excusing themselves with such comments as 'Clearly ', or 'It is obvious that ', they proceed

to omit several vital steps in the argument, forcing the reader to devote several tens of minutes chasing them down before he can get back on track, if at all

No doubt there have been many authors for whom the omitted steps were indeed obvious (at the time of writ- ing, at least), but perhaps there have also been those who, feeling that the steps left out should have been obvious, have hesitated to provide further explanation for fear of hinting at a less than sure intuitive grasp

on their own part I myself have made no attempt to save space by omitting equations, but, on the contrary, have tried my best to put in every step My feeling is that it is difficult enough to convey mathematical ideas without including unofficial 'exercises for the student'

as deliberate pitfalls along the way! Besides, I want

to be able to understand the book myself when I refer

to it in future years But inevitably there will be places where 1 shall have failed, and have left out a stepping stone, or worse, more than one, for which I can only crave the indulgence of the reader

The material contained in the book is based on many years' experience of modelling and simulation in the chemical and power industries It is intended to pro- vide a good grounding for those wishing to program dynamic simulations for industrial process plant It is judged to be appropriate for undergraduate engineering students (electrical, mechanical or chemical) special- izing in process control in their second year or later, and for post-graduate control engineering students It aims also to be of practical help to control and chemi- cal engineers already working in industry The level is suitable for control engineering simulations for indus- trial process plant and simulations aimed at evaluating different plant operational strategies, as well as the programming of real-time plant analysers and operator- training simulators

2 Fundamental concepts of

dynamic simulation

2.1 Introduction

This chapter introduces the basic ideas of dynamic sim-

ulation by considering a very simple unit on a process

plant and showing how a mathematical model of its

dynamic behaviour may be built up This model is used

to illustrate the general simulation problem, and condi-

tions are given for when the simulation problem may

be considered solved in principle The chapter goes

on to show how it is possible to produce different but

equally valid models of the same plant using different

state variables, and how extending the range of phys-

ical phenomena considered leads to an increase in the

complexity and order of the model The implications

of modelling distributed systems are considered, and

ways of introducing partial differential equations into

the simulation are discussed The problems of stiffness

are reviewed and illustrated by reference to the sim-

ple unit process model A number of different ways are

then presented whereby stiff systems may be simulated

without using excessive computing time

2.2 Building up a model of a simple

process-plant unit: tank liquid level

Figure 2.1 shows a tank taking in two inlet flows

and giving out a single outflow Such an arrangement

might form part of an effluent conditioning system

at the back end of a chemical plant, for example

The inlet flows are modulated by valves 1 and 2,

while the outlet flow is modulated by valve 3 A level

controller receives a measurement of level from a

level transducer, compares this with its setpoint, and

then sends out a control signal to adjust the travel

of valve 3 The function of the level controller is to

maintain the liquid level at or near the setpoint despite

any deliberate changes or random fluctuations in the

inlet flows

Let us set down a set of governing equations, start-

ing with the mass balance: the rate of change of mass

in the tank equals the mass inflow minus the mass

outflow or in mathematical symbols:

dm

d t

where m is the mass of liquid in the tank (in kg), W i and W2 are the inlet flows and W3 is the outlet flow (all in kg/s) We need now to derive expressions for the flows cited in equation (2.1)

The outlet mass flow, W3, will depend on the pressure difference across the valve, A p (Pa), on the specific volume of the liquid in the tank, v (m3/kg), and

on the fractional valve opening of valve 3, Y3, defined

as the ratio of the valve's existing flow area to its flow area when fully open Using a general expression for flow through a valve that will be derived later in the book, W3 may be written as:

v

Here Cv3 is the valve's conductance at fully open (m 2)

(see Chapter 7 for a full discussion of the flow through control valves)

For this model, we will assume for simplicity that changes in the differential pressures across inlet valves 1 and 2 are insignificant and that the specific volume of neither inlet stream varies Then the mass flows W i and W2 will depend solely on the fractional valve openings, Yl and Y2:

6 Simulation of Industrial Processes for Control Engineers

t

where Cvl and C~, 2 are constants If the pressures

above the liquid in the tank and at the outflow are

atmospheric, the differential pressure will result solely

from the level of the liquid:

lg

/3

where g is the acceleration due to the Earth's gravity

(9.81 nYs2) Each of the fractional valve openings, yi,

referred to above will depend on both the position

of the valve actuator stem, known as 'valve travel',

and the valve's flow-area vs travel characteristic Let

us assume that for the valves on our particular plant,

the two inlet valves are linear, while the designer has

chosen a square-law characteristic for the outlet valve:

Each valve will be driven by a valve-positioner,

which is a servomechanism designed to drive the

valve travel, x, to its demanded travel, xa This valve

positioner will take a certain time to move the valve,

and we will use the simplest possible model of the

dynamics of the valve plus positioner, namely a first-

order exponential lag:

Here r~ is the time constant associated with the ith

valve positioner, typically of the order of a few sec-

onds

Let us assume that inlet valves, 1 and 2, are in

manual-control mode, and thus may be moved by oper-

ator action on the plant Demanded valve position may

thus be modelled by an imposed 'forcing function' A

typical forcing function suitable for testing a control

system would be a step increase followed later by a

step decrease to the original value

The travel of valve 3 is governed by the action of the

level controller For simplicity, we will suppose that

the level controller has a purely proportional action so

that the demanded valve travel, xa3, is given by

where l is the measured level (m), l, is the level set-

point (m) and k is the level control gain (m -I ) Again,

the level setpoint will be made a forcing function defined externally to the model

The level is found from the cross-sectional area, A,

of the tank, and the specific volume, v, of the liquid and, of course, the mass of liquid contained in the tank:

or (iii) if one inlet stream was very much smaller than the other.)

The thirteen equations derived above contain alge- braic expressions for flows, level, differential pressure, fractional valve openings and demanded valve travel,

as well as expressions for the rate of change of liq- uid mass and for the rate of change of valve travel for each valve Given a knowledge of the constants contained in our equations, we can calculate all these algebraic expressions at any instant in time, once we

k n o w the present values o f the liquid m a s s in the tank

are vital indicators of the condition of the system, and are called the 'state variables' or, more colloquially, the 'states' of the system What prevents the flow of the calculation being circular is that we may integrate numerically the state derivatives with respect to time from any given starting values for the state variables

to find their values at any later time At time to, the liquid mass and the valve travels will be at their initial conditions, assumed known:

X3 = X3,0 q- ~, ~ ) d t (2.18)

We have now derived a model for the tank liquid level

system, and by programming these equations into a

simulation language on a digital computer, we can

examine the behaviour of the system over time In

a typical use of such a model, we would examine the

response of liquid level to a range of forcing functions

imposed on inlet valve demanded travels and on the

setpoint for liquid level We would then adjust the gain

of the level controller to give good control over the

range of liquid levels expected in plant operation

We shall now use the mathematical model just

derived to illustrate some general features of dynamic

simulation

2.3 The general form of the

simulation problem

The variables used in the model of the tank liquid level

system above may be characterized as in the Table 2 I

The most important variables in the system are the

state variables, since it is their evolving behaviour in

time that is the basis of the dynamic response of the

system The importance of their role may be brought

out further by rearranging the equations in Section 2.1

to eliminate all the algebraic equations and leave just

the four state equations, integration of which enables

us to trace the response of the system

Substituting into equation (2.1) for each of the mass

flows, W, from equations (2.2) to (2.4), and fur-

ther substituting for the dependencies contained in

equations (2.5) to (2.8) and in equation (2.13) gives:

d -t = Cvix= + Cv2x2 - Cv3x2 ~ (2.19)

while substituting into equation (2.11) from equa-

tions (2.12) and (2.13) gives

Fundamental concepts of dynamic simulation 7

Hence, using equations (2.9), (2.10), (2.19) and (2.20),

we may write down the equations describing the dynamics of the liquid tank system as:

Equations (2.21) have been written in the order and manner above to bring out the dynamic interdepen- dence of the states that will normally emerge as a feature of models of typical industrial processes While the derivative of one state may depend only on the current value of that state, as in the case of the valve travels, xl and x2, others will depend not only on their own state but also on a number of others This latter sit- uation arises above in the cases of control valve travel, x3, and the liquid mass in the tank, m The dependence may be linear in some cases, but in any normal pro- cess model, there will be a large number of nonlinear dependencies, as exhibited above by the derivative for tank liquid mass, which is dependent on a term mul- tiplying the square of one state by the square-root of another This is an important point to grasp for those more accustomed to thinking of linear, multivariable control systems: such systems are idealizations only of

a nonlinear world

Equation (2.21) also shows how state behaviour depends on the forcing variables, in this case the externally determined setpoint for liquid level, Is, and the demanded valve travels for inlet valve l, Xdl, and inlet valve 2, Xd2

We may write down the basic form for a soluble simulation problem as:

8 Simulation of Industrial Processes for Control Engineers

vector function that depends on the states, x, on

the forcing variables, u, and (sometimes) directly

on time itself, t (The direct dependence on time

can allow for the change in parameters over time

in a known manner, such as the ageing of catalyst

in a catalyst bed It would normally be possible to

include an extra state in the model to account for

the gradual change in such a parameter, but there

may be times when it is easier to insert a direct,

algebraic dependence on time.) The differential of

the vector, x, with respect to time is defined as the

vector of the differentials of the components of x

The fundamental point to be noted is that we may

regard a simulation problem as solved in principle as

soon as

(i) we have a consistent set of initial conditions

for all the state variables, and

(ii) we are able to equate the time differential

of each state variable to a defined expression

involving some or all of the state variables,

some or all of the inputs and time

For example, in the case of the liquid-level system, the

vector of states, x, is 4-dimensional and given by:

The vector of forcing variables, u, is 3-dimensional

and given by:

where the functions f~ are defined by the right-hand

sides of equations (2.21) In this case, f has no explicit

x(t + At) = x(t) + At f(x(t), u(t), t) (2.27) There are a number of proprietary simulation pack- ages available, and many will offer a number of more complex integration algorithms Nevertheless the first- order Euler method can prove a very robust and effi- cient algorithm for many simulation problems, espe- cially those with a large number of discontinuities But whatever the integration routine, the principle is the same: establish the starting condition of the system, i.e the initial values of the system's states, then integrate forward in a time-marching manner to determine their subsequent behaviour, using the algebraic equations to link together the effects of changes in state values on different parts of the system

Very often the simulation program in a commer- cial package is divided up for ease of reference and modification, as well as computational efficiency into sections similar to the categories of Table 2 I"

a section for constants that will be input or evaluated only once;

a section for initial conditions, again evaluated only once;

a section where the algebraic equations needed for derivative evaluation are calculated;

a section where the numerical integration is per- formed;

an output section, where the output form is specified, e.g graphs for some variables, numerical output for others

2.4 The state vector

Once programmed, the dynamic simulation will be used to understand the various processes going on inside a complex plant and to make usable predictions

of the behaviour that will result from any changes or disturbances that may occur on the real plant, rep- resented on the simulation by forcing functions or alterations to the chosen starting conditions A basic first step is to characterize the condition of the plant

at any given instant in time, and it is the state vector that, taken in conjunction with its associated mathe- matical model, allows us to do this The state vector

is an ordered collection of all the state variables For a typical chemical plant, the state vector will consist of

a number of temperatures, pressures, levels and valve positions, and the total number of state variables will

be the 'dimension' or 'order' of the plant For those

who normally associate dimensions with directions in

geometrical space, it might seem strange to describe

a process plant as twenty-dimensional, and one might

imagine that such a plant would be horrendously com-

plicated In fact, as industrial process plants go, such

a plant would be of only moderate complexity

In view of the fundamental importance of the state

vector to the way in which we look at the plant, it

might be supposed that only one set of state variables

could emerge from a valid mathematical description of

the plant, and that the composition of the state vector

would have to be unique In fact, this is not so It will

normally be possible to choose several different ways

of describing a process plant, and each description will

lead to a different set of variables making up the state

vector, and a different associated mathematical model

To demonstrate this, let us consider our example,

the tank liquid level system of Figure 2.1

Trivially, we should get a different set of numbers

if we measured our fourth state, mass, in tonnes rather

than kilograms Slightly less trivially, we should get a

different set of numbers if we chose the fourth state to

be not mass in kilograms, but level in metres Using

level as opposed to mass changes the magnitude and

units of the numbers comprising the state, but does not

alter the completeness of the description In this case,

level and mass are simply, indeed linearly, related by

equation (2.13), repeated below:

m y

A

But the relationship between state variables arising

from different mathematical descriptions of the same

process does not have to be linear Let us assume

that we wish to recast our equations in terms of

valve openings rather than valve travels This is a

simple business for the linear valves l and 2, where

fractional valve openings are identical with fractional

valve travels (equations (2.6) and (2.7)) But the outlet

valve has a square-law characteristic:

Clearly, our state vector should contain the same

information if we substituted valve opening, Y3, instead

of valve travel, x3, but what is the precise effect of the

To recast our model so that level and valve travels

are the new states, we substitute from equations (2.6),

(2.7), (2.8), (2.13) and (2.28) into equation set (2.21),

to achieve a new mathematical description of the

Fundamental concepts of dynamic simulation 9 system dynamics:

dy~

dt

dy2

dt dy3

is equally valid, and the new states have equally sensible, physical meanings

2.5 Model complexity

We changed from one set of state variables to another

in Section 2.4 and, although the meanings and val- ues of the state variables changed, the number of state variables remained the same Intuitively, this is not surprising, since we had introduced no new physical phenomena into our modelling, and the two descrip- tions of the plant were based on different manipula- tions of the same descriptive equations The fact that different mathematical descriptions based on the same set of modelled phenomena give rise to the same num- ber of state variables leads us to look on the dimension

of our model as a measure of its complexity

It will be appreciated that our description of the plant

is, in reality, only an approximation covering as few features as we can get away with, while still capturing the essential behaviour of the plant For instance,

in the example above of the tank liquid level, no mention was made of liquid temperature, entailing an implicit assumption that temperature variations would

be small over the period of interest If it had been necessary to allow for temperature effects, perhaps because of fear of excessive evaporation or because

of environmental temperature limits set for a waste water stream, then liquid temperature would have had

to be included as an additional state variable, and the dimension or order of the plant as we modelled it would go up from 4 to 5 If we had needed to make an allowance for the temperature of the metal in the tank,

10 Simulation of Industrial Processes for Control Engineers

then the additional state variable would have pushed

the order up to 6 Of course, the plant itself would

not have changed, merely our perception of how it

worked

The question of when the model is adequate is a

deep one, and treated at greater length in Chapter 24

on model validation At this stage, it is worth nothing

that the control engineer will normally have a purpose

in mind for his model, usually designing and checking

for stability and control In a large plant, he should

first identify the subsystems that have only a low

degree of interaction with each other and can, to a first

approximation, be regarded as independent He should

then devise a separate mathematical model leading to

a separate simulation of each of the important sub-

systems, including only the physical phenomena that

are in his best judgment likely to cause significant

effects When the study concerns uprating the control

of an existing plant, he should take every opportu-

nity to test his model against data coming from that

plant to test its validity, if a model fails in such a

test against real data, it will need to be modified so

that it can pass the test, usually by introducing addi-

tional physical phenomena, and raising the model's

dimension

The situation when designing a new plant is more

difficult, since it is easy to be lulled into a false sense

of security, assuming that the output from the model is

correct because there is nothing around to contradict it

But, in practice, the new plant is likely to be similar in

many respects to forerunning plants, and the modeller

should in the first instance take the opportunity of

testing a modified version of his model against an

existing plant, applying the rules just set out It is

difficult to conceive that the new plant is really totally

novel (or else how on earth did the designers manage

to persuade the company board to invest their money

in a plant with absolutely no track record?), but if such

is indeed the situation then there will be no previous

plant data against which to validate the model In this

case the best that the modeller can do is perform a

sensitivity study for the parameters about which he

feels most concern, and use the differences in resulting

predictions as error bounds There must always be a

higher level of scepticism about the predictions from

such an unvalidated model

2.6 Distributed systems: partial

differential equations

The assumption implicit in the discussion so far is

that the system to be modelled consists of lumped-

parameter elements and thus may be described ade-

quately using ordinary differential equations in time

This will be true for a large number of process

plant systems to a high degree of accuracy But there are plant components that fit uneasily within this characterization, since they are inherently distributed

in nature It may be possible to model their responses using a simple, lumped-parameter approach if they are relatively unimportant items in a larger system, but sometimes the degree of error introduced will be unacceptable for the system under study Accurate modelling requires that they be described by partial differential equations in time and space Examples are very long pipelines, heat exchangers and catalyst beds, and detailed models are derived for these components

To illustrate these concepts, let us take the example

of a heat exchanger, where the temperature of the fluid within the tube will vary continuously throughout the length of the heat exchanger The describing equations will have the form:

c is the velocity of the fluid inside the tube (m/s),

T, is the temperature of the shell-side fluid (~

kl, k2, k3 are all heat transfer constants (s-I)

In many cases there would be a partial differential equation similar to (2.31) for the shell-side fluid also

An exception occurs when the shell-side fluid consists

of condensing steam, when the shell-side fluid tem- perature can be characterized by a single value and described by an ordinary differential equation For sim- plicity we will consider here this last case

We may divide the heat exchanger along the length

of its tube as shown in Figure 2.2 below so that we may apply a finite-difference approximation to the equations

We use the finite difference approximation for the temperature gradient along the heat exchanger:

Fundamental concepts of dynamic simulation 11

Figure 2.2 Schematic of a heat exchanger divided into N cells

Setting

L

N

where L is the length of the heat exchanger tube (m)

and N is the number of cells, and putting

The formulation of (2.36) and (2.37) shows how the

rate of change of the tube-fluid temperature in a given

cell will vary with time, dependent on two opposing

driving forces:

(1) the heat passing from the hot tube wall to warm

the tube-side fluid, and

(2) the cooling effect of the tube fluid flowing from

the cooler previous cell at velocity, c

Equation (2.38) shows how the corresponding section

of the tube wall is warmed by the steam on the shell-

side, but cooled by the tube-side fluid

Once a value for Ax has been fixed by choosing the

number of cells, N, the equations (2.36), (2.37) and

(2.38) are in the canonical form of (2.22) The cell

temperatures for the tube-side fluid and for the tube

wall may be added to the state vector of the overall

system simulation, as indicated by equation (2.39):

A point to be noted is that the selection of the number

of cells and hence the cell length, Ax, cannot be totally free in any finite difference scheme The Courant condition suggests that the time integration should not attempt to calculate beyond the spatial domain of influence by using a temperature at a distance beyond the range of influence determined by the characteristic velocity of temperature propagation Hence

In practice, Ax will be normally be set in advance

by the modeller by his choice of the number of cells, while the integration routine may well seek to vary the integration timestep The resulting restriction on the integration time interval is:

Ax

c But the modeller may choose to use the method

of characteristics in preference to a finite difference

12 Simulation of Industrial Processes for Control Engineers

scheme, since this method is generally accepted to be

the most accurate way of dealing with hyperbolic par-

tial differential equations such as the heat exchanger

equation (2.3 l) Here we recognize that the left-hand

side of that equation is the total differential of temper-

ature with respect to time:

- - + c - - = ! = - - (2.42)

This differential holds along the characteristic defined

by the velocity, c In effect, we may calculate

the temperature of a packet of fluid moving with the

stream through the heat exchanger But to use this

method, we need to fix the time interval absolutely as

Ax

r

which is a stricter condition than (2.41) The modeller

sets Ax by his choice of N, but the velocity, c, may

need to vary over a large range as the simulation

progresses Accommodating such variations has some

slightly awkward (although soluble) implications for

when we use the method of characteristics to simulate

the heat exchanger on its own

But having the timestep determined completely by

just one plant component out of a very much larger

simulation can lead to 'the tail wagging the dog'

and may bring unacceptable consequences for the

simulation of the plant as a whole, such as instability

or an excessive time taken to run the simulation An

alternative way of dealing with the problem is to

run an independent sub-simulation of the distributed-

parameter component, and cause results to be

exchanged between the main simulation and the sub-

simulation only at specified communication intervals

Running two (or more) concurrent simulations that

communicate at specified time intervals is a perfectly

acceptable way of working It has the practical

advantage, too, that the program for the subsystem

involving the solution of partial differential equations

can be developed and debugged quite separately from

the overall simulation Since any program involving

the solution of partial differential equations is likely to

be fairly complicated, this can be a significant benefit

2.7 The problem of stiffness

It is obviously beneficial for the simulation program

to run as fast as possible, both in terms of cost

and in terms of convenience for the control engineer

who has to interact with it But a major problem

arising with process plants is the wide variety of time

constants inherent in them If the integration timestep

for the system as a whole must be kept short to cope with the shortest time constant, then clearly the overall integration speed will be low This is a real concern, and gives rise to the notion of 'stiffness', which may be quantified using the concept of 'system time constants', discussed below A system is said to

be stiff when it possesses time constants of widely different magnitudes, and the stiffness, S, of a model

is measured by taking the ratio of the largest to the smallest time constant:

~max

Train

All models of realistic physical systems will possess

a range of time constants, and hence a degree of stiffness A system will not be seen as stiff if S < 10, but a system with S > 100 will certainly be regarded

as stiff The boundary between what is and what is not a stiff system lies somewhere in between, perhaps with S = " 30

The time constant is a linear concept, which derives from the solution of a linear differential equation such

as that used to model valve I in Section 2.2:

of the matrix A These determine the time responses

of various parts of the system in an analogous way to

re in the example above

While the time constant is strictly a linear concept, the basic idea can be transferred to nonlinear systems

by linearizing about an operating point Now the time 'constants' will not be constant at all, but will depend,

at any instant of time, on the values of the states

and, in some cases, the plant inputs Nevertheless, for

reasons of custom and familiarity, we continue to use

the term 'time constant' in the context of nonlinear

systems, but with the above caveat in the back of

is an n x 1 vector of state deviations from an

operating point defined by the state vector, x, and

the input vector, u,

fi is an l x I vector of input deviations from the

We evaluate the Jacobian matrices at a particular oper-

ating condition, defined by its states and the system

inputs9 It is important to emphasize that the linearized

equation (2.47) and the Jacobian matrices it contains

are valid only near that operating point

For the multivariable, nonlinear system, the time

constants are the negative reciprocals of the non-zero

eigenvalues of the Jacobian matrix, J, which are the

roots of the equation:

To put some flesh on these theoretical bones, let us

consider again the tank liquid level system Lineariza-

tion of the equation set (2.21) allows us to set down the

Jacobian matrix in terms of the states and the system

Fundamental concepts of dynamic simulation 13

14 Simulation of Industrial Processes for Control Engineers

The solution to this quartic equation can be seen by

inspection to be the two roots:

and the roots of the quadratic contained in the square

brackets, given by:

To evaluate these eigenvalues, we need data at an

operating point, such as the physically feasible data-set

is given in Table 2.2 It will now be shown how easy

it is for stiffness to creep into a simulation

Using these data, we calculate that the eigenval- ues are:

7`1 = - 0 3 3 3 3 7`2 = - 0 1 6 6 6

r., , 2 = 6

(2.60)

r m 3 = 10.53 rs:.j 4 = 178.26

so that the stiffness ratio is nearly 60 A stiffness ratio

in excess of 500 can result if the controller gain, k, is reduced to a very low value

TaMe 2.2 Operating point data for the tank liquid level system

variables (dimensionless) (dimensionless) (m)

It is thus apparent from the simple but quite feasible

example of the tank liquid level system that stiffness

can easily become a significant feature of the simula-

tion of a process plant While stiffness in such a small

simulation as this will not cause a major computational

burden, stiffness in a larger process plant system will

result in a very significant slowing of the integration,

and special measures need to be taken to counter its

influence

2.8 Tackling stiffness in process

simulations: the properties of a stiff

integration algorithm

Explicit integration algorithms have the advantage

that all calculations proceed from known data and

the integration progresses in an entirely straightfor-

ward, time-marching manner Unfortunately, for the

simplest of these, the Euler integration algorithm of

equation (2.27), numerical instability will occur if the

timestep is greater than twice the smallest time con-

stant, so that the we must constrain the timestep to:

This constraint will hold throughout the calculation,

so that the speed of the simulation is limited by the

shortest time constant, even though the rapid dynamics

of the associated part of the model will come very

quickly to have little effect on the solution It might be

hoped that this constraint could be eased by choosing a

more complex, but still explicit, integration algorithm

But this is not the case: the condition for a fourth-order

algorithm such as Runge-Kutta is little better at:

These restrictions cause us to consider implicit algo-

rithms as an alternative

Here a finding of Dahlquist's gives useful guidance

Dahlquist defines an integration algorithm as having

the highly desirable property of 'A-stability' if it is

stable for all step lengths when applied to the linear

differential equation describing an unconditionally sta-

ble physical system

dx

dt

with k strictly positive Only implicit algorithms of

order two or below are A-stable

To illustrate the difference in stability properties

between explicit and implicit integration algorithms,

consider again the equation used to describe valve

dynamics in Section 2.2 Dropping the subscripts from

equation (2.9) for clarity and generality, and setting

the demanded valve travel, Xd, to zero, indicating a

Fundamental concepts of dynamic simulation 15

demand for closure, we have:

From inspection, this is stable for all positive values

of the timestep, At, in-line with Dahlquist

But while the implicit integration algorithm above can be rearranged easily into an explicit form for the single-variable, linear case, the same cannot be said for the multivariable, nonlinear cases that we will normally be dealing with in process modelling If we examine the general simulation case given by equation set (2.22), then applying the implicit, backward Euler algorithm produces the set of equations:

x,+i At f,+l (Xk+l, Ut+t ) x, = 0 (2.70)

which represents a system of n nonlinear simultaneous equations in the n unknowns of the vector x at the (k + 1 )th timestep We will need to solve a similar set

of simultaneous equations at each timestep Thus in order to get the boon of an algorithm with much better stiffness properties, allowing us to take much bigger timesteps, we have had to pay for it by involving ourselves in significantly more computation at each timestep

We will now illustrate the way that equation (2.70) could be solved as part of a stiff integration pack- age The solution relies partly on using the New- ton-Raphson technique for solving nonlinear simul- taneous equations, the principles of which will now be explained We may describe a system of n nonlinear,

simultaneous equations in the n unknowns of the vec-

tor z by the vector equation:

Applying a truncated Taylor's formula in the vicinity

of the jth estimate of the roots, z (j), gives

ag(z<S)) [z(./+,) z(S) ]

g(ztJ+l)) = g(ztJ)) + aZ (2.72)

To obtain the (j + l)th estimate of the roots, namely

z (j+a), we note that these roots should ideally satisfy

equation (2.71) precisely:

Substituting from (2.73) into (2.72) allows us to write

down our next estimate for z, z (j+t), as:

z <j+l) = z <s) _ [Sg(z(j)) -i az g(z(J)) (2.74)

This formula is used to converge iteratively on the true

roots of the equation set

To use this result to solve equation (2.70) for the

values of the states at the (k + l ) t h timestep, xk+l,

we put

g ( X k + l ) = Xk+l A t f k + l ( X k + l , U k + l ) Xk = 0

(2.75) and note that

Since 8~'k+t/~gk+! is simply the Jacobian, J, as defined

in equation (2.48) at the time instant, to + (k + l)At,

we may rewrite (2.76) as:

ag

0Xk+t

Hence we may generate the (j + 1 )th estimate for x,+~

from the jth such estimate by:

x(J+l) k+l = k + l - [ l - A t , ' k + l ] x(j) l ( j ) - I

[~(J) - A t ~J+) I ('k+, Uk+l) X,] -'-(J) (2.78)

X L~k+ I

A starting value for Xk+l will be guessed (and once the

integrations have begun a good value of this vector will

be its value at the last timestep, xk) and equation (2.78)

can be evaluated repeatedly until some criterion of

convergence is satisfied

Note that u/,+l and xk on the right-hand side

are invariant throughout all the iterations at each

timestep The Jacobian is evaluated numerically, and

strictly this should be done at each iteration But this

is a time-consuming procedure, and in practice the

Jacobian is not usually calculated at each iteration, and not even at every timestep Further time is saved

by using sparse matrix techniques to take advantage

of the fact that the Jacobian usually possesses many zero elements (cf equation (2.52) for example) Sparse matrix techniques are similarly used in solving equation (2.78) once the Jacobian has been found Finally, the integration routine will seek to lengthen the timestep to the maximum extent consistent with

a defined accuracy criterion, to take advantage of the strong stability properties of the implicit method

As a result of including an implicit, 'stiff' inte- gration algorithm such as the first-order algorithm described in outline above, a simulation package may speed up markedly the execution speed of the simula- tion as a whole Several different integration routines, some designed for stiff systems and some not, may well be provided in the simulation package, and it will

be for the control engineer to decide which he wishes

to use Often this will be through a process of trial and error, with speed, stability and accuracy as the objectives

2.9 Tackling stiffness in process simulations by modifications to the model

The modeller will not normally wish to tamper with the stiff integration algorithms provided with his mod- elling p a c k a g e - it would almost always be counter- productive for him to repeat programming carded out

by the package designer and already tested to a high degree Nevertheless, the modeller's physical grasp of the problem can allow him to reduce the stiffness of the equations finally presented for numerical integra- tion Considering equation (2.44), repeated below

to the other time constants dominating what he considers to be the essential behaviour of the model, or

(ii) by assuming that the fastest part of the model responds instantaneously, he may decrease the minimum time constant to zero and thus take that time constant out of consideration

It may seem paradoxical but it is nevertheless true that these two opposite courses of action have essentially the same effect on the stiffness ratio, S In the first case, the effect is to raise the value of the smallest

time constant towards the next smallest:

In the second case, the smallest time constant disap-

pears from consideration, so that the new stiffness ratio

is given by the similar formula:

Tmax

Train -I

To gain an understanding of the physical significance

of these two courses of action, let us refer once more

to the tank liquid level system of Section 2.2, working

near the operating point set out in Table 2.2 The

dominant time constant is that associated with liquid

transit time, namely 88.99 s If our principal concern

is merely level control, it will make little difference to

the result of the simulation if we increase the values

of the time constants associated with valves 1 and 2 to

10 s, say But by doing so, we reduce the stiffness ratio

from 29 to 9, a useful gain Equally, it will make little

difference if we artificially reduce the time constants

for valves 1 and 2 to zero The differential equations

of (2.9) and (2.10) are then replaced by the simple

algebraics:

and

The stiffness ratio is reduced to 8, and the simplifica-

tion has brought the additional bonus of reducing the

number of states from 4 to 2

It goes without saying that care is always needed

in applying either method above The modeller needs

to keep in mind at all times the ultimate purpose of

his simulation, and he must be particularly careful if

Fundamental concepts of dynamic simulation 17 the purpose of the simulation should change, when he will need to go back and check whether his artificial manipulation of the time constants is still valid

2.10 Solving nonlinear simultaneous equations in a process model" iterative method

The procedure of replacing one or more differential equations by an algebraic equation is, of course, uni- versal in modelling The assumption being made is that the dynamics of certain parts of the process are so fast that they reach a steady state almost instaneously Such a component may be regarded as continuously

in a steady state that evolves as different conditions are encountered at the component's boundaries For example, we did not attempt to model the settling of the electronic currents in the level controller when we modelled the tank liquid level system: we knew that this process would occur as near instantaneously as would make no difference for our purposes Unfortu- nately there are cases where the perfectly reasonable assumption of zero time constants leads to an implicit set of nonlinear, simultaneous equations A case in point of importance to process modelling is fluid flow

in a network The establishment of liquid flow or of high-pressure gas or steam flow in a network of pipes will normally be very rapid compared with the more gradual changes in levels and pressures induced in con- nected vessels Hence it is usually valid to assume that the flow network is continuously in a steady state But the resulting algebraic equations cannot normally be solved simply, since they are nonlinear simultaneous equations

Consider the system of Figure 2.3, which represents

a flow network with six nodes Liquid flows from

an upstream accumulator, at pressure Pro, to three downstream accumulators, at pressures P3, P5 and P6 The flow passes through a pipeline network with line conductances Ci2, C23, C24, C45 and C46 Let us assume that the network forms part of a larger model,

18 Simulation of Industrial Processes for Control Engineers

the interface to which is provided by the pressures P3

and Ps, assumed to be state variables Further, let us

assume for purposes of illustration that the pressures,

p~ and P6, are externally determined, so that they

should be regarded as inputs Because flow establishes

itself so quickly, pressures p2 and p4 will be modelled

as algebraic variables

Assuming that the liquid stays at the same tempera-

ture, the specific volume, v, will be constant throughout

the network at its inlet value: v = vl, so we may write

the flow equations as

Given that the boundary pressures pl, P3, P5 and P6

are either input variables or state variables (or explic-

itly derivable from the model's states), we have in

equations (2.84) to (2.90) a set of seven nonlinear

simultaneous equations in the seven unknowns: W~,

W23, W24, W4s, W46, p2 and p4 We can in this case

reduce the order of the problem easily by substituting

for the flows into equations (2.89) and (2.90) to give

But we are still left with two nonlinear simultaneous

equations in the two pressure unknowns P2 and P4

It is a characteristic of pumped liquid systems and of

the steam or gas flow networks with turbines and com-

pressors that no explicit solution is generally available

It is clear from the form of equations (2.91) to (2.92)

that no explicit solution can be expected even for

the simple flow network above Instead, an iterative method is needed in order to achieve a solution

A common method of solution is the Newton- Raphson method, already described in connection with

a stiff integration algorithm in Section 2.7, equations (2.71) to (2.74) The equations above are in the form

with, in this particular case,

z(t)=[ p2(t) ]p4(t) x(t) = [ p3(t) ps(t) (2.94)

t

u(t) = [ Pl (t)

L p6(t)

In general, the vector of model states, x, and the vector

of inputs, u, will be held constant throughout each set

to introduce such a routine himself Commercial soft- ware is available if not already provided within the simulation package Further detail on iterative methods for solving implicit equations is given in Chapter 18, Section 18.5, which includes a discussion on how to speed up convergence in flow networks

2.11 Solving nonlinear simultaneous equations in a process model" the Method of Referred Derivatives

An alternative method of solving nonlinear simulta- neous equations within a simulation is based on the properties of equation (2.93) Since the vector func- tion, g, is constant (at zero) throughout all time, it follows that its time differential is also zero at all times:

o r

0g dz 0g dx 0g d u

Oz dt Ox dt Ou dt

where, assuming there are k equations in k uriknowns,

Og/0z is the k x k matrix 9

Ogt Ogl

9 1 4 9 OZl OZ2

dz/dt is the k x l vector given by:

au2 "'" aul

Ogk OSk

(2.103)

Fundamental concepts of dynamic simulation 19

and d u / d t is the l x l vector given by:

"dut "

dt du2

i n p u t s - hence the name Method of Referred Deri- vatives

The derivatives of the state variables are immedi- ately available, since they are calculated in the nor- mal course of the simulation The derivatives of the input vector, u, may be calculated to any required degree of accuracy off-line to the simulation The only restriction on u is that its differentiation must not lead to a discontinuity, so that, for instance,

a step change must be replaced by a steep ramp function (likely to be physically more realistic in any case)

Using the Method of Referred Derivatives, it is pos- sible to integrate the vector dz/dt in the same way as the vector dx/dt Thus this method replaces the need

to solve a set of nonlinear, simultaneous equations at each timestep by the simpler requirement of solving

a set of linear, simultaneous equations, followed by integration of the resultant time-differentials from a feasible initial condition, z(0)

The initial condition may be determined by an iterative solution of equation (2.93) just once at the beginning of the simulation, or, indeed, by a prior, off-line calculation Alternative techniques based on integrating an artificial 'prior transient' are given

in Chapter 18, Sections 18.7 to 18.9, where a more detailed worked example is given

As an example, taken the flow network of Figure 2.3, described by equations (2.91) and (2.92) Differentiating the two equations with respect to time gives:

20 Simulation of Industrial Processes for Control Engineers

Solving equation (2.107) allows integration from the initial conditions (p2(0), p4(0)):

Rearranging into the form of equation (2.98) yields:

Smith, G.D (1965, revi~d 1974) Numerical Solution

of Partial Differential Equations, Oxford University

Press

Thomas, P.J (1997) The Method of Referred Derivatives: a new technique for solving implicit equations in dynamic simulation, Trans lnst.M C, 19, 13- 2 I

Watson, H.D.D and Gourlay, A.R (1976) Implicit integra- tion for CSMP !!! and the problem of stiffness, Simulation,

February, 57-6 I

3 Thermodynamics and the

conservation equations

3.1 Introduction

Every process is subject to the laws of thermodynamics

and to the conservation laws for mass and momentum,

and we can expect every dynamic simulation of an

industrial process to need to invoke one or more of

these laws The interpretation of these laws as they

apply to different types of processes leads to differ-

ent forms for the describing equations This chapter

will begin by reviewing the thermodynamic relations

needed for process simulation, and it will go on to

derive the conservation equations necessary for mod-

elling the major components found in industrial pro-

cesses Finally, the different equations arising from

lumped-parameter and distributed-parameter systems

containing fluids will be brought out

3.2 Thermodynamic variables

The thermodynamic state of unit mass of a homoge-

neous fluid is definite when fixed values are assigned to

any two of the following three variables: pressure, p,

temperature, T, and specific volume, v These variables

will be connected by an equation of state of the form:

In particular, it is useful to emphasize that the ther-

modynamic state is defined completely if the pressure

and the temperature of the fluid under consideration

are known

For a gas or a vapour, we may express the equation

of state with good accuracy by

R

W

where

p is the pressure (Pa),

v is the specific volume (m3/kg),

an ideal gas Z = l,

R is the universal gas constant = 8314 J/(kmol K),

T is the absolute temperature (K),

w is the molecular weight of the gas, and

applies only to the gas or gas mixture in ques-

tion (J/kgK)

21

The compressibility factor, Z, is unity for an ideal gas Real gases show deviations from the ideal, espe- cially when exposed to a large range of pressures and temperatures However, we will often wish to calcu- late gas behaviour over a reasonably restricted range

of pressures and temperatures, in which case it is often possible to assign a constant (non-unity) value to Z Many of the useful results applicable to an ideal gas then carry over to the real gas We shall call the gas 'near-ideal' when it may be characterized over its oper- ating range by equation (3.2) with Z = constant ~ 1.0;

we shall use the term 'semi-ideal' when a good char- acterization requires Z = Z ( T )

Pressure, temperature and specific volume have a claim to be regarded as the most basic of the thermo- dynamic variables because of the ease with which they can be sensed and measured, and hence their familiar- ity to the practising physicist or engineer However, there are a number of other thermodynamic variables necessary for the simulation of industrial processes that will be considered here

The first of these is specific internal energy, u (J/kg) This is the energy possessed by the fluid due

to the random motion of its molecules and to their internal potential and vibrational energies Specific internal energy is strongly dependent on temperature, completely so for an ideal gas, although there may in practice be a small pressure dependency also

The second additional thermodynamic variable to

be considered is entropy, S (J/K) Entropy is a non- obvious variable that was introduced by Clausius in

1854 in connection with his work on the Second Law

of Thermodynamics He considered a reversible cycle converting heat into work, where the heat, Q (J), is supplied and subsequently rejected over a continuous range of temperature, T (K) He deduced that the heat supplied and rejected over the complete cycle and the temperature of the working fluid at the time of the heat transfer obeyed the equation:

As a result, he was led to define a new term, S, through the differential:

He christened this new term 'entropy'

22 Simulation of Industrial Processes for Control Engineers

It should be noted that equation (3.3) applies to a

reversible expansion, but does not depend on a partic-

ular outward nor return path in thermodynamic space

Entropy is thus a function purely of the state and not

the path The term dS is therefore a perfect differential,

and we may integrate (3.4) between thermodynamic

states 1 and 2 to give:

r e l ~

It follows that the change in entropy is the same for any

reversible transition between the same thermodynamic

states Further, it is the change in entropy that is

important, and so an arbitrary, convenient reference

state is selected to which zero entropy is assigned, e.g

0~ and I bar

Specific entropy, s (J/(kg K)), is found by dividing

the entropy of the working fluid by its mass, and

is clearly also a thermodynamic variable dependent

solely on the thermodynamic state, like pressure and

temperature

It is possible, as a general procedure, to form a

new thermodynamic variable dependent solely on the

thermodynamic state by combining any two or more

of the thermodynamic variables above An example of

which we will make extensive use is specific enthalpy

Specific enthalpy, h (J/kg), is formed by amalgamating

specific internal energy with two basic thermodynamic

variables, pressure and specific volume:

This particular grouping arises naturally in the

equations for the conservation of energy, as will be

shown later

As already noted, all the thermodynamic variables

introduced above are dependent purely on the thermo-

dynamic state of the fluid under consideration Since

the thermodynamic state of the fluid may be com-

pletely defined by its pressure and temperature, it

follows that we may regard all other thermodynamic

variables as functions of pressure and temperature

alone Hence we may write:

where the partial differentials, Ov/Op, Ov/OT, Ou/Op

are themselves functions of p and T:

3.3 Specific heats of gases

There are a number of relationships concerning the specific heats of gases that are of significant use to the process modeller The specific heat, c, is defined

as the amount of heat that must be supplied to raise the temperature of unit mass of a substance by one degree:

dq

d T

where dq (J/kg) is the (small) amount of heat that

causes the temperature of unit mass of the substance

to rise by the small amount d T (K) The specific heat,

c, will have the units J/(kg K) Different amounts of heat will be necessary to raise the temperature of the gas, depending on whether and to what extent the gas is allowed to expand during the heating process, and thus there are any number of possible specific heats Two specific heats are particularly important: the specific heat arising when the heating takes place with the gas volume kept constant, c,., and the specific heat arising when the gas is kept at a constant pressure during the heating process, c p These are known as the principal specific heats

It is possible to express the principal specific heats

in terms of the thermodynamic variables we have intro- duced previously The first law of thermodynamics may be written

where the term p d v represents the work done by the

gas in expanding But if the volume is held constant during the heating process, then there will be no expansion, and so all the heat will appear as a change

in internal energy:

Thus the specific heat at constant volume is found by

substituting from (3.11) into (3.9) to give

du

t~

In fact, specific internal energy is dependent solely

on temperature for an ideal gas, and so the constant-

volume subscript, v, may be dropped:

du

d T

For the case when the pressure is kept constant during

the heating process, we begin by noting the definition

of specific enthalpy, namely:

The incremental change in specific enthalpy for a

constant-pressure heating will be

dhlp = d(u + pv)lp = (du + p d v ) l p (3.14)

But applying equation (3.10) to the case of constant-

pressure heating, we have

Hence dqlp = dhlp, so that, from equation (3.9):

But we may demonstrate that specific enthalpy is a

function of temperature only for a near-ideal or semi-

ideal gas by substituting for the term pv from the

equation of state (3.2) into equation (3.6):

Since specific internal energy is a function of tempera-

ture alone, it follows from equation (3.18) that specific

enthalpy will be a function solely of temperature pro-

vided that Z and Rw are either constant or functions of

temperature o n l y - conditions that are met for a near-

ideal and semi-ideal gas Hence equation (3.16) may

be replaced by the simpler:

dh

It may be noted in passing that the specific heat for

a liquid or a solid cannot be determined at constant

volume because each will expand when it is heated

For all practical purposes, the specific heat for a liquid

or a solid has a single value, namely the specific heat

at constant pressure The symbol C p is retained, and

equation (3.18) applies

Thermodynamics and the conservation equations 23 3.3.1 Relationships between the principal specific heats for a near-ideal gas

Differentiating equation (3.17) with respect to temper- ature for a near-ideal gas when Z is constant gives:

N r = 3 for a monatomic gas

= 6 for a polyatomic gas Hence, by (3.20),

The ratio, y, of the principal specific heats of a gas is of importance in expansion and compression processes, since it may be shown that a reversible, adiabatic (isen- tropic) expansion or compression will obey the law:

gas such as superheated steam All these figures are

in good general agreement with the values measured for real gases, although y = 1.3 is normally a more realistic value for superheated steam

3.4 Conservation of mass in a bounded volume

The principle of the conservation of mass will be invoked in just about every process simulation Often

24 Simulation of Industrial Processes for Control Engineers

we will need to consider the behaviour of tanks and

vessels receiving one or more inflows and supplying

one or more outflows The fluid may be gas in a

vessel, liquid in a tank or vapour in a vessel containing

both liquid and vapour Note that in the first case the

volume is fixed by the confines of the tank, but when

two phases are present in the same vessel, the volumes

of each phase will change as the liquid boundary rises

or falls

Figure 3 I depicts a bounded volume, where one or

more of the boundaries is free to move The principle

of conservation of mass requires that

the rate of increase of mass

- the mass inflow - the mass outflow

or, applied to the system of Figure 3.1 and expressed

as a differential equation,

dm

= Wi + W2 + W3 - W4 - W~ (3.27)

d t

where m is the mass in the bounded volume, and W~

are the mass flows

In the general case,

the change of energy in the fixed volume equals the heat

input minus the work output plus the work done on the fixed volume by the incoming fluid minus the work done

by the outgoing fluid plus the energy brought into the fixed volume by the incoming fluid minus the energy

leaving the fixed volume with the outgoing fluid The energy contained in the inlet and outlet streams

will exist in three forms: internal energy, mu, kinetic

energy, i ~ m c , and potential energy relative to a given 2

datum, mgz, where m is the mass under consideration,

c is its velocity and z is its height above the datum

Flgure 3.1 Bounded volume with mass inflows and outflows

Applying the principle of the conservation of energy

to the fixed volume shown in Figure 3.2 during a time

E is the energy contained in the fixed volume (J),

9 is the heat flux into the fixed volume (W),

P is the mechanical power abstracted from the fixed

volume (W),

W~, W z are the inlet and outlet mass flows (kg/s),

u~, u2 are the inlet and outlet specific internal ener-

gies (J/kg),

z~, z2 are the heights above the datum of the inlet

and outlet flows (m),

p,, p., are the pressures of the inlet flow and the

outlet flow (Pa)

Note that W~ ~t vl = SV~, the volume of fluid intro-

duced in time ~t, and similarly W2 ~t "0, = ~ V,,

the volume of fluid leaving in time ~t

Dividing equation (3.29) by 8t and letting 8t * 0

allows us to write the differential equation:

- W 2 u 2 + ~ _

We will now make the assumption that the contents

are well mixed so that we may characterize each of

the variables temperature, specific internal energy and

specific volume by a single, bulk value that holds

throughout the volume In particular, the values at the

outlet are the same as the bulk values:

T 2 = T

'0 2 - - ' 0

Further, we will assume that there is no frictional loss

due to flow from the inlet to the outlet As a result,

the pressure at the outlet and pressure at the mid-point

differ only by the head difference:

P2 "- P + g(z - z 2 ) (3.32)

v

where z is the height above the datum of the centre

of gravity of the fluid, taken as the position where the

pressure is equal to its bulk value, p Hence

Using equation (3.33) and noting also the definition

of specific enthalpy as h = tt 4-pv, we may rewrite (3.30) as:

where m is the mass of the fluid in the fixed volume and c is its bulk velocity But it is shown in Appendix 1 that we may neglect the kinetic energy and poten- tial energy terms in the fixed volume in the normal process-plant and so may simplify equation (3.35) to

Equations (3.38) and (3.39) are two simultaneous

equations in the two unknowns d m / d t and d u / d t

Their convenient form allows us to reframe (3.38) as:

m-~t = dP - P + W i hl + ~c~ + gzl - u

26 Simulation of Industrial Processes for Control Engineers

In many cases the remarks made in Appendix 1 about

the relatively negligible values of kinetic energy and

potential energy in the fixed volume will apply equally

to the incoming and outgoing flows, so that it will then

be possible to neglect these terms on the r i g h t - h a n d

side of equation (3.40), leading to the simpler form:

where p is the average, 'bulk' pressure in the fixed vol-

ume Equation (3.43) may now be integrated numer-

ically with respect to time to solve for the specific

internal energy, u

We will normally wish to see the effect on the tem-

perature of the enclosed volume It is almost always

possible to assume that specific internal energy is a

function of temperature alone, specifically in the fol-

lowing cases:

(i) where the fluid in the fixed volume is a liquid,

since pressure has only a slight effect on the

specific internal energy;

(ii) when the fluid in the fixed volume is an ideal

or near-ideal gas, when the specific internal

energy is a function only of temperature, so

that d u / d T is a constant;

(iii) when the fluid in the fixed volume is a real

gas with temperature more than about twice

its critical value and pressure up to about

five times its critical value; the overwhelm-

ing majority of gases as used in industrial

processes come into either this category or

category (ii) above;

(iv) when the fluid in the fixed volume is in

vapour-liquid equilibrium because of boiling

or condensation In this condition pressure is

a function of temperature, so any dependence

on pressure is automatically a dependence on

temperature

We may thus replace d u / d t by ( d u / d T ) x ( d T / d t ) in

equation (3.43), thus transforming it into a differential

We assumed in Section 3.5 that the vessel had a fixed geometry, so that no power was spent in bulk expansion In the absence of any other power output,

we could set P = 0 in equation (3.43) But if the bounded volume had one or more free surfaces (e.g a inside a piston chamber, or above a liquid in a vessel with a gas over-blanket), then we would need to take account of the work done against the imposed pressure Let us take the case where the top surface in Figure 3.2 moves up a small amount in the time interval St, so that the volume of the fluid increases by an amount d V (m3) Assuming that the pressure above this surface is

p, (Pa), the work done is given by:

A number of rotating components are in common use

in process plants, e.g turbines, compressors, pumps, centrifuges and stirring paddles, and it is important to understand how such pieces of equipment are affected

by the conservation of energy For a rotating compo- nent, the principle of conservation of energy states that the rate of change of rotational energy equals the power

in minus the useful power out and minus the power lost

J is the moment of inertia (kg m2),

to is the rotational speed in radians per second,

N is the rotational speed in revolutions per second