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SPE 6050

Incorporating the Redlich-Kwong Equation of State

D. D. FUS!W-L

J. L. YANOSIK

MEMBERS 3PE-AIME

.1 AMOCO PRODUCTION

TuLSA, OKLA,

cO,

readily with these properties.

Phase equilibria equations that incorporate the The Redlich-Kwong 1 equation of state is used

Qedlich.Kwvng equation of staie are nonlinear and, widely in the petroleum industry for phase equilibria

tl.rere~ore, must be solved by an iterutiue method. calculations. The phase equilibria equations th,~t

The rnetbod of successive substitutions commonly incorporate this equation of state are nonlinear.

is used. This method, however, almost always As a result, they must be solved by an iterative

diverges near the critical region /or bubble point, method, The method of successive substitutions

dew point, and two-phase calculations. iterative commonly is ~sed. This method, however, almost

methods that converge for these calculations are always diverges for bubble point, dew point, and

presented. These iterative methods are tailed two-phase calculations near the critical region.

“minimum variable Newton -Rapbson” (MVNR) This region is extremely important when studying

methods because they try to minimize the number of multiple-contact, miscible oil recovery methods

variubles for which sirnultaneotis iteration is required involving CO z or rich-gas injection because the

and use the Newton- Rapbson method /or the path of the over-all fluid mixture passes through

correc~ion step. Procedures are given /or obtaining this region. The method of successive substitutions

starting values /or the first iteration and several aiso will diverge for some fluid mixtures near their

example pro biems are discussed. saturation (bubble point or dew point) pressure at

conditions removed from the critical region.

INTRODUCTION This paper presents a reliable iterative sequence

Reservoir performance predictions for gas that can be used ‘to predict phase equilibria of

condensate and volatile oil reservoirs require a multiple-contact, miscible oil recovery methods.

knowledge of the vapor-liquid phase equilibria of The method includes sequences for calculation of

the reservoir fluids. A similar knowledge also is the saturation pressure and phase equilibria in the

two-phase region.

requ{red when studying multiple-contact, miscible

oil recovery methods that involve injection of These MVNR methods rely on minimization of

hydrocarbons and/or carbon dioxide. Such knowledge the number of unknowns for which simultaneous

is obtained experimentally or calculated from iteration is required and use the Newton-Raphson

physical properties of the components of the method for the correction step. Minimization is

subject co the constraint that all additional unknowns

reservoir fluid system. Calculation is desirable

can be calculated by using simple linear equations

because experimental determination is both laborious

and expensive. or, at most, an iteration method applied to one

A common basis for calculation of vapor-liquid equation in one unknown.

phase equilibria is the single-stage separation unit. .MVNRis compared with the method of successive

This unit represents a PVT cell in which a fluid substitutions for a two-phase fluid mixture at

mixture of known over-all composition is equilibrated various pressures for a fixed temperature. MVNR

also is compared with the method of successive

at the temperature and pressure of interest. Liquid

s~bscitutions for saturation-envelope calculations

and vapor compositions and moles of liquid and

near the critical region.

vapor per mole of fluid mixture are determined.

Reliable estimates of other fluid properties (such

DESCRIPTION OF PHYSICAL SYSTEM

Original manuscript received in Society of Petrolsum &rg[neers The singIe-stage separation unit is the basis for

office Aug. 2, 1976. Paper arxeptzd for puhllcation July 12,

1977. Revised manuscript received March 22, 1978. Paper (SPE the phase equilibria calculations discussed in this

6050) first presented at the SPE-AIME 51x Annual Fall study. This unit represents a PVT cell in which a

Technicaf Conference and %hlbftiorr, heId in New Orlearm,

Oct. 3-6, 1976. fluid mixture of known over-all composition is

0037 -9999 /78/000S-6050$00. 2S equilibrated at the temperature and pressure of

@ 1978 Society of Petroleum Engineers of AIME interest. Liquid and vapor compositions and moles

JUNE, 197S 173

,

of liquid and moles of vapor per mole of fluid which shows that Zi moles of component i, when

mixture are determined, equilibrated, will be distributed as Lx i moles of

Fluid mixtures considered areeither single-phase component i in the Iiquid phase and Vyi moles of

and saturated or two-phase (liquid md vapor) at component i in the vapor phase. From Eqs, 1 and 2,

the system temperature and pressure. Fig, I presents ~i, Yi ~ and Zi are mole fractions and, by definition,

,

a simplified phase diagram for a given fluid

mixture as a function of temperature and pressure.

The bubble-point and dew-point loci are shown and

their intersection is the critical region. The curve

() ;Z ~ , must be unity,

i=l

These equations also require a restrictive equation

on the liquid phase compositions of

described by these loci is called the saturation

envelope, The region encompassed by the srtturacion

envelope is the two-phase region, Phase equilibria

of fluid mixtures that are within the envelope ~cil

!Xi=l’” ”””””.””.’(sa)

are described by the equations for a single. stage

separation unit, The saturation pressure equations or a restrictive equation on the vapor phase

that are simplifications of the single-stage, compositions,

separation equations describe che phase equilibria

of fluid mixtures on the saturation envelope.

The single-stage, separation and saturation- ~yi=l . . . . . . . . . ..o(3b)

pressure equations are presented and then folIowed ia~

by pzeseneat~on of MVNR for calculation of phase Both Eqs. 3a and 3b cannot be used because, given

equilibria described by these equations. one, the second may be derived hy combining the

given equarion with Eqs. 1 and 2,

SINGLE-STAGE SEPARATION EQUATIONS The component fugacity in each phase is

introduced co develop a criterion for thermodynamic

The single-stage separation unit can be described

equilibria. Physically, the fugacity of a component

with four types of equations, an ouer.all material

in one, phase, with respect to the fugacity of that

balance, component material balances, a restrictive

component in a second phase, is a measure of the

equation on the phase compositions, and tbermody.

potential for transfer of that cc,mponent between

namic phase equilibria equations. The overall

phases. The phase with the lower component

material balance can be written as

fugacity accepts the component from the second

L+v= l, . . . . . . . . . . . ..(1) phase. Equal fugacic;es of a component in the two

phases results in a zero net transfer. A zero transfer

wht :e L is the moles of liquid per mole of fluid for all components implies a fluid system that is in

mixture and V is the moles of vapor per mole of thermodynamic equilib~ium. Therefore, the thermody-

fluid mixture. The component material balance for namic phase equilibria equation can be expressed

each component within the fluid mixture can be by

writren as

=f ~v;~~i:n..........(4

LXi + VYi = Zi ; l~i:n, . . . .“ . .(2) f iL

The component fugacity is a function of the partial

molal volume of the component. Because the partial

molal volume is difficult to establish experimentally,

it is necessary to relate the partial molal volume

and the component figacity to easily determined

quantities — for example, temperattire, pressure,

VAPOR phase composition, and the components in the fluid

system. This is accomplished with a combination of

the thermodynamic definition of fugacity and an

equation of state — in this case, the Redlich-Kwcmg

equation of state as presented by Zudkevitch and

Joffe.2 Expressed in terms of the liquid phase

compressibility factor, this equation of state is

z~-z~+zL[~-BL(BL+l)l

TEMPERATURE,

‘f and the equation of state, expressed in terms of

FIG. 1 — EXAMPLE PHASE DIAGRAM. the vapor-phase compressibility factor, is

3 n f

Zv-z:+zv [~” Bv(Bv+Vl iT. ,

—.. . . . . . . . . (11)

P~ = 1

i-l $iv

-%Bv=O” ””r”

”””’””””(6)

where the component fugacity ~oefficient in the

The derivations of Eqs. 5 and 6 incorporate the vapor phsse is defined as

actual gas law, pv = ZRT, which is valid f,>r the

liquid and vapor phases. f J tr

Following the work of Zudkevitch and Joffe, the

component fugacity in the liquid phase now ca c be

espressed as The thermodynamic phase-equilibria equcztion

~xi exp tbiL {zL-l) ] ; ~<i<n , (Eq. 4) states that, for all components, the fugacity

of each compnent in the liquid phase is equal to

‘iL = B1, Ui -- the fugacity Qf that compment in the vapor phase

(ZL - BL) 1 + ~~ when equilibrium is attained. Using these equations

[] wi:h Eqs. 11 and 12 shows that the vapor-phase

{

. . . . . . . ...*. .* .**. ● ✎ .(7) compositions must equal ucity at equilibrium for

the system pressure, p, to equal the saturation

Similarly, the component fugacity in the vapor phase

pressure, p ~. During the iteration sequence for

is given by the relation

calculation of the saturation pressure, however, the

vapor-phase compositions are not forced to equal

PYi eXP [biv (Zv-l) ]

— ; Ici<n , unity. In general, the sum of these compositions is

‘iv ‘c

(Zv - Bv; l+r

●

BV‘i - – less than unity if the estimated pressure is low,

and greater than unity if the pressure is high.

[1 v Consequently, the restrictive equation on the vapor-

. . . . . . . . ...* . . . . . . ● ✎ .(8) phase compositions is not incluti.?d in the set of

saturation pressure equations.

The equation parameters are defined in Appendix A

and the Nomenclature. These are Ilmctions of SATURATED VAPOR

pressure, temperature, phase composition, and the A saturated vapor exists for a given temperature

component parameters, Q gi and ~bi. The componei~t at the pressure at which an infinitesimal amount of

parameters are assumed independent of ccxnposition liquid first appears. This pressure is referred to as

and pressure. MVNR methods presented in this the dew-puint pressure. Using logic similar to that

paper can be adapted readily to any equation of for developing the saturated liquid equations,

state. equtitions can be developed for a saturated vapor.

A saturated fluid state may be described To introduce MVNR methods, consider the

mathematically by Eqs. 4 through 8, a saturation single-stage separation equations, “Eqs. 1 through

pressure equation, and simplifications of the 4, 7, and 8. These’ equations constitute a set of

over-all and component material balances. (4n + 2) equations that are to be solved

simultaneously to determine 1., V, and n liquid-phase

SATURATED” LIQUID

compositions, xi, ~ vapor-phase compositions) yi>

A saturated liquid exists; for a given temperature, z liquid-phase fugacities, /iL, and Y vapor-phase

at the pressure at which an infinitesimal amount of

fugacities, /iV . The solution must be iterative

vapor first appears. This presstire is referred to as

because the equations are nonlinear.

the bubble-point pressure. Based on this definition,

There are numerous methods for organizing the

the over-all material balance for a saturated liquid iterative sequence. At one extreme, it would be

is simply

possible to correct all (4n + 2) unknowns at each

L=l~o-.....”o..**** .(9) iteration. A more efficient method? however, is

called minimum variable Newton-Raphson (MVNR),

and the component material balances are which reduces the size of the correction step by

eliminating as many unknowns as possible from the

‘i ‘zi; l~i:n”.”.*””””’ ’10) correction steps This is done by dividing the

The restrictive on the liquid-phase

equiztion unknown variables into two groups. The first group

compositions is redundant because, by definition, contains the iteration (independent) variables that

the fluid mixture compositions, zi, add up to unity. are the unknowns to be corrected. The second group

The saturation (bubble-point) pressure is related to contains the dependent variables. One equation

the component /ugacities in the liquid phase and must be used to define each dependent variable,

the component fugacity coe//icier2ts in the vapor and the collection of these equations is referred to

phase by as the de/ining equations. The remaining equations

(:qual in number to the number of iteration variables)

JUNE, 1~ 175

.

sequence for MVNR then will be a four-step process. Dew. Point Vapor, The saturation pressure

The four steps are (1) select the iteration variables equations for a dew-point fluid also constitute a set

and assume values for these variables- (2) use the of (3n + 1) equations that are to be solved simul-

de/ining” equations to calcuIate the dependent taneously to determine the dew-point pressure, p~;

variables, (3) use the error equations to calculate ~ lifuid-phase compositions, xi; n liquid-phase

the error, and (4) use the Newton-Raphson method fugacities, /iL; and ~ vapor-phase figacities, /iV.

to correct the iteration variables. This process is Similar to MVNR for bubble-point liquids, the

repeated until the error calculated in Step 3 is less number of iteration variables is n + 1; the pressure

than a small error tolerance, f, which corresponds is p, and ~ liquid-phase compositions is xi. MVNR

to a converged solution. using this set of iteration variables is called the

The methods have been defined as a four-step the p-,Y iteration.

process. The development of MVNR is presented Initial Estimates of Iteration Variubles. Initial

step-by-step for two-phase calculations and for estimates of p and yi for the p-Y iteration and of p

saturation. pressure determination. and xi for the p-X iteration are required. Our

experience has shown that component K values

SELECTION OF ITERATION VARIABLES

calculated by the empirical relationq

~

Tzuo.Phase Fluids exp{5.37(1-t-wi) (l-l/Tri) ]

Ki m ; I<i<nf

Two sets of iteration variables that satisfy the --

MVNR criteria are (1) L and (n - 1) liquid-phase ‘ri

. . . . . . . . . . . . . . . . . . ,0 (13)

compositions, xi, and (2) V and (rz - 1) vapor-phase

cornoositions, yi. MVNR that uses the first set will can be used co flash the over-all fluid mixture at

be referred to as the L-X iteration, and MVNR that the system temperature and an estimated saturation

uses the second set will be ieferred to as rhe V-Y pressure. The flash calculations result in liquid

iteration. The L-X iteration is used for a fluid and vapor compositions. Depending on the iteration

system that is predominai~tly vapr and the V-Y used (p.X or p. Y), the appropriate phase composi-

iteration is wed for a fluid system that is tions are used as initial estimates of the iteration

predominantly liquid. The section entitled “Example variables, xi or yi. The other phase composition is

Problems” demonstrates the necessity and equal to the composition of the fluid mixture (Eq.

mechanics for using two iterations — that is, L-X lo).

and V-Y iterations.

Initial estimates of the iteration variables are DEFINING EQUATIONS

required. Generally, the phase distribution as a The second step of MVNR is to. solve the defining

function of pressure between the saturation pressure, equations for the dependent variables.

p~, and a given pressure, p, must be calculated.

Therefore, the procedure is to calculate the V.Y Ilcrf/tiun Steps

saturation pressure followed by two-phase

calculations for the given pressurb iange. Assuming 1. Values for Ihe iteration variables V, yz,

the saturation pressure is known, the following Y3,..., Yn, are available.

method is used to obtain initial estimates for the 2. The total hydrocarbon mole bc{lcinc-e (Eq. I) is

L-X and V-Y iterations. For the first two-phase used to calculate L,

calculation using an L-X iteration (dew-point fluid), 3. The restrictive eqz~ution on the vapor-phase

the initial values are f- = O and the n-1 liquid-phase compositions (Eq. 3b) is used to calculate the

compositions, xi, determined by the dew-point composition of the first component in the vapor

calculation. For the V-Y iteration (bubble-point phase, yl.

fluid), the initial values of the iteration variables 4. The component rnoie balcince (Eq. 2) is used n

areV=Oandtherz- 1 vapor-phase compositions, times to calculate xl, X2, . . . . %n.

yj, determined by the bubble-point calculation. For 5. The hydrocarbon-phase compressibility factors,

each successive pressure, the initial estimates of ZL and ZV, are calculated by solving the Redlich-

the iteration variables are the values of these Kwong equation of state (Eqs. 5 and 6).

variables calculated at the previous pressure. 6. Eq. 7 is used n times to calculate the

component fugacities, /if’, in the liquid phase. Eq.

Saturation Pressure 8 is used n times to calculate the component

fugacities, /iv, in the vapor phase.

Bubblepoint Liquid. Eqs. 4, 7, 8, and 11

constitute a set of (% + 1) equations that are to be L-X It erat ion

~olved simultaneously to determine the bubble-point

pressure, p ~, n vapor-phase compositions, Yj, z The steps outlined for the I’-Y iteration are

liquid-~hase f@acities, /iL, and ~. vapor-phase applicable to the L-X iteration if I!., V, ~i} and yi

fugacities, /iv. The number of iteration variables are interchanged. In addition, Eq. 3b is replaced

required by MVNR is n + 1; the pressure is p; and g with Eq, 3a.

vapor-phase compositions is yi. MVNR using this

set of iteration variables is called the p-Y

176 - SOCIETY OF PETROLEUM ENGINEERS JOURNAL

●

Steps 5 and 6 of the V-Y iteration outline the Consider the V-Y iteration for a two-phase fluid

defining equations for these iterations. Fewer that is predominantly vapor. If ~ is defined as a

defining equations are required by these iterations

thpn required by the L-X and V-Y iterations because vector, (v, yz, y3t. ..s Yn ) T and ~ as the error

of the lesser total number of unknowns. vector, (+1, 42$ s.. ~ q5n)T, then a linear correction

algorithm can be written as

ERROR DETERMINATION

The error equations are the equations remaining Jq{*q+l -~qJ = -~,...... .(17)

after selection of the defining equations.

where the superscript q indicates the quantity is

LoX and V-Y Iterations evaluated using known values from iteration. q. This

set of simultaneous linear equations is solved for

A review of Paragraphs 1 and 2 in Section 3

(V-Y and L.X iteration~~, and Eqs. 1 through 8 the elements of ~q+l, which are the values of the

shows that Eq. 4 has not been included as a defining iteration variables used in ,the next iteration.

equation. There are n of these equations and there Qua&atic convergence of Eq, 17 near the solution

are n iteration variables. is obtained when 9 is the Jacobian matrix, defined

~~ error equations, which represent the residual as the matrix in which each element is the partial

ei the thermodynamic phase equilibria equation (Eq. derivative of one of the errors with respect to one

4) can be written as iteration variable when all other iteration variables

are constant,

-f ~V ; lc_i.~n . . . . .(14) The elements of $ for the V-Y integration are

q = ‘iL

defined by the following equations.

These equations are evaluated. If the Euclidean

norm of the @i’S, Ni

—;l<i<n, . . . . . . ..(l8)

Ji3. ‘w --

n.

wi

— * l<i<n, 2~:n . . . . “(I9)

Jij, “ay ~ ’--

is less than the error tolerance, the iterative

sequence ends. If not, the iteration variables are The analytical expressions for the derivatives in

corrected by the methods outlined in Section D. Eqs. 18 and 19 can be obtained by differentiating

the defining equations (Eqs. 1, 2, and 3) with

p-Y and p-X Iterations respect to the iteration variables (see Appendix B).

The resulting equations then are used during the

For the p-Y iteration, there are n + 1 iteration

implicit differentiation of the error equations. The

variables. Eq. 14 represents n error equations, and

elements of g are

the remaining error equation is the residual of Eq.

11, which :an be written as

jil.~.-~

w~ n afiL

‘x);

—(Yj-j

1

j=2 axj

(15)

‘n+l = ‘s -P’”””””

i=l ‘J’iv l<~<no.....a.(zfj)

——

iteration is

THE CORRECTION STEP

can be developed by differentiating Eqs. 7 and b

The purpose of the correction step is to obtain with respect to xi md yj ~ respectively.

improved estimates of the iteration variables that, The elements of the Jacobian matrix, g, for

in turn, will reduce the residuals calculated by the L-X, p-Y, and p-X iterations are given in Appendix

appropriate error equations. The correction step c.

reduces to a matrix problem with an order directly

proportional to the number of components, n, for the EXAMPLE PROBLEMS

L-X and V-Y iterations and proportional to n + 1

for the p-X and p-Y iterations. C02 -HYDROCARBON SYSTEM

JUNE. 1978 In

.

. ,

multiple-contact, miscible oil recovery methods TABLE 1- ‘WCLI DEAN NORMS FOR Ml XTURE A

with either CC)2 or rich-gas injection requires an USING MVNR

understandir. g of the transition zone that exists Iteration Numl ?! Euclidean Norm

1 1.45

commonly is accepted that near-critical fluid

2 0.2S3

mixtures exist within a small region of this 3 0,110

transition zor,e. The experimental program required 4 0,0851

to obtain phase-equilibria data for this region is 5 0.0360

6 0.0022

laborious and ~!xpensive. The alternate approach is

7 8 x 10-8

to minimize tile experimental program and tidjust

the parameters of .m equation state so that it can

TABLE 2- RESERVOIR OIL COMPOSITION

be used for the phase-equilibria calculations.

Component Mole Fraction

The first problem considers the calculation of

the saturation envelope for the C02-nC4 -CIO fluid N2 0,00808

c, 0.E899

system at 1,600 psia and 1600F using the Redlich- C02 0,01601

Kwong equation of state. Comparison of the cfJ 0.12114

envelopes calculated by MVNR methods with the c~ o.075a8

method of successive substitutions is made. Icd 0.01076

Fig. 2 p,.sents the saturation envelope as nC4 0.03065

calculated by the method of successive substitu- ic~ 0.00840

IC5 0,01074

tions. The saturated (bubble-point) liquid and the c~ 0.01272

saturated (dew-point) vapor curves should continue 180 BP* 0.01718

to close on each other as the over-all mixture 230 BP 0.01764

becomes richer in nC4 and the intersection should 280 BP 0.01418

be the critical mixture at these conditions, Instead, 330 BP 0.01115

380 BP 0.07065

the curves move away from each other near the

critical region. This implies that in this region, *BP represents bollln~”po!nt fractions of the C7+.

successive slabstitutions fails to converge. The The results clearly demonstrate that phase

investigation of this behavior was the principal equilibria as calculated by the equation of state

reason for developing MVNR methods. are physically realistic, which lends confidence to

Fig. 3 presents the saturation envelope for this adjusting the parameters so that the equation of

simple fluid system at 1,600 psi and 1600F as state matches experimental data.

calculated by MVNR methods. For comparison, the

calculated saturation curves presqnted in Fig. 2 MULTICOMPONENT RESERVOIR OIL

also are included in Fig. 3.’ The saturation curves Saturation-pressure and phase-equilibria calcula-

calculated by MVNR merhods continue to close on tions in the two-phase region using MVNR are

each other as the over-all mixture becomes richer demonstrated in the second example problem.

in nC4. In other words, MVNR converged for Reservoir fluid composition is given in Table 2 and

near-critical mixtures. The Euclidean norms for the temperature is 235°F,

Point A of Fig. 3 are given in Table 1. These Fig. 4 presents the calculated phase distribution

norms show that MVNR converged quadratically between the calculated saturation pressure (4,952

near the solution. psia) and 4,SOO psia. The program required 10

/A’\

---EQUILIBRIUM TIE LINES C*2

—SUCCESSIVE

SUBSTITUTIONS

‘MVNR SATURATED VAPOR

-“-- TIE LINES

SATURATED VAPOR

Q

9

7S%c% C02

1s%co* 75%C*2 25%clD

2S%C10 25%C4 75 - :: C4

f

‘SATURATED LIQUID

FIG. 2 - CALCULATED PHASE EQUILIBRIA BY FIG, 3 - COMPARISON OF SOLUTION METHODS AND

SUCCESSIVE SUBSTITUTION, ccl ~ - n~, - c ~~ CALCULATED PHASE-EQUILIBRIA FOR CO~ - nC, -

FLUID SYSTEM AT 1,600 PSIA AND 160%. C ~o FLUID SYSTEM AT 1,600 PSIA AND 160%.

m SOCIETY OF PETSOLEUM ENGINEERS JOURNAL

.

iterations to calculate the saturation pressure. The MVNR Methods. ” For two-phase fluids, either the

Euclidean norm as a function of the iteration number L-X or V-Y iteration is used. The LoX iteration is

is presented in Table, 3. Quadratic convergence used for a fluid that is predominantly vapor (L < V),

was obtained near the soIuticm. Two-phase calcula- while the V-Y iteration is used for a fluid mixture

tions for the results presented in Fig. 4 each that is predominantly liquid (L > V). Therefore, the

required four or five iterations. The Euclidean norm V-Y iteration was used :s calculate the results in

as a function of iteration number for the calcular.ions Fig, 4. To demonstrate the effect of improper

at 4,950 psia is presented in Table 3, Quadratic selection of iteration variabIes, the phase equilibria

convergence was obtained near the solution. MV1-R in Fig. 4 was calculated using only the L ..Y iteration.

methods required a total of 52 iterations to calculate (The calculations began at 4,500 psia, not at the

the saturation pressure and the ph~se equilibria at saturation pressure.) The results were identical

10 pressures (Fig. 4). to those in Fig. 4, up to and including 4,850 psia.

The method of successive substitwions also was The L-X iteration required two additional iterations

used to calculate the phase equilibria presented in ac 4,900 psia, but did converge. At 4,950 psia, the

Fig. 4. The program allowed 100 iterations per L-X iteration diverged, The decision to switch

solution. At all pressures, the Euclidean norm iteration variables based on the “predominant

exceeded the sFecified tolerance of 10+ after 100 phase” is arbitrary as demonstrated by these

iterations. However, the calculated mole fraction of results because L was much larger than V before

liquid, L, as a function of pressure, agreed within convergence occurred. However, this method o:

0.001 of the values calculated by MVNR methods. selecting iteration variabIes is successful.

Table 3 presents the Euciidean norm for the first 10

iterations of the method of suc~.essive substitutions CONCLUSIONS

at 4,gs0 psia and the error nonm after 100 iterations.

Note that the norm was reduced to only 0,07. The Iteration sequences, referred to as minimum

method of successive substitutions required a total variable Newton-Raphson (MVNR) methods, were

of 1,000 iterations to calculate the phase equilibria deveIoped for calculating the phase e(,uilibria in

p~esented in Fig. 4, This did not include a the two-phase region and the saturation pressure of

saturation-pressure calculation. a multicomponenc fluid mixture. The phase-equilibria

For this example, MVNR methods required equations used for these calculations incorporate

approximately 10 ‘5 CPU second/component/iteration the RedIich-Kwong equation of state. This study

and the total CPU time, compared with the t;me presents results for a multicomponent fluid mixture

required by the method of successive substitutions, that demon strate the foIlowing conclusions.

was reduced by a factor of seven. MVNR methods 1. MVNR methods can be used to calculate phase

actually performed more calculations because the equilibria of C02 and rich-gas, multiple-contact,

saturation pressure and the two-phase calculations miscible oil recovery methods because these

were calculated. This clearly demonstrates the methods converge for near-critical fIuid mixtures.

computational advantage of MVNR methods. The method of successive substitutions diverges

The convergence of MVNR methods depends on for these mixtures.

the proper choice of iteration variables as 2. MVNR methods exhibit quadratic convergence

discussed in the section entitled,. c‘Description of for phase-equilibria calculations in the two-phase

region. The success of these calculations depends

on the proper selection of iteration variables, A

successful selection procedure is given.

3. MVNR methods converge quadratically for

49W-

TABLE 3- EUCLIDEAN NCRMS, RESERVOIR

OIL PHASE-EQUILIBRIA CALCULATIONS

= Method of SUCCeSelve

~ 4m — —. MVN R Methods substitutions

. Iteramtg Saturation Two-Phsse Two-Phase

a —. pressure at

— 4,950 psla

st 4,950 psla

2 o 240.6 3.28 3.3

~ 4700- .. *

1 4s.3 0,90 3.0s

& 2 5.67 0,13 2.91

3 1,71 0,0025 2,76

4 1.32 6. X 10-7 2.62

4600“ 5 0.81 2.48

6 0,43 2.36

7 0.136 2.24

8 0.0126 2,14

451Xl 1 9 9. x 10+’ 2,03

.5 .6 .7 .8 ,9 1.0 10 4. x 10-9 1.94

. .

L, MOU FRACTION LIQUID .

FIG. 4 — LIQUID MOLE FRACTION VS PRESSURE/ .

RESERVOIR-OIL SYSTEM. 100 0:07

.

●

4. MVNRmcthods are more economical, basedon function of the reduced temperature and

computer cost, than the method of successive Pitzer acentric factor for a component

substitutions.

SUBSCRIPTS

NOMENCLATURE i = component number

j = component number

a = temperature, pressure, and composition-

dependent component parameter L = liquid phase

dependent phase parameter V = vapor phase

b = temperature, pressure, and composicion- SUPERSCRIPTS

dependent component parameter

9 = iteration number

B= temperature, pressure, and composition-

T = transpose of a vector

dependent phase parameter

Cii = interaction parameter for component i with REFERENCES

component j

1. Redlich, O. and Kwong, J.’ “N. S.: Cbern, Reu, 44

/iL = fugacity of component i in the liquid (1949) 233.

phase, psia

2, Zudkevitch, David and Joffe, Joseph: “Correlation

ijv = fugacity of component i in the vapor and Prediction of Vapor-Liquid Equilibria with the

psia Redlich-Kwong Equation of State,’$ AICM? JOFW,

(Jan. 1970) Vol. 16, No. 1, 112-119.

elements of Jacobian correction matrix, ~

3. Soave, Giorgio: “Equilibriu.n Constante from a

L Jacobian comection matrix Modified Redlich-Kwong Equation of State, ~’ Chem.

Ki = equilibrium ratio, Ki = yi/%i Rng, Sci. (1972) VOX.27, 1197-1203.

L= mole fraction of liquid phase, mol liquid/ 4. Bruno, j. A., Yanosik, J, L., and Tierney, J. W.:

~~Diatillat~on calculations with Nonideal Mixtures,”

mol fluid Extractive and Aziotropic Distillation, Advances in

n = number of components in the fluid system Chemistry Series 11S, ACS, Washington, D. C, (1972),

,5. WUeon, Grant, M.: 8’A Modified Redlich-Kwong

P = pressure, psia --

Equation of State, Application to General Physical

P, = reduced pressuse Data Calculat~ons,*$ paper No. lSC presented at the

R. gas constant AIChE 65th National Meeti(tg, Cleveland, Ohio, May

4-7, 1969.

Z= iteration variable vector

T= system temperature, OR

APPENDIX A

T, = reduced temperature

‘i = expontnt in Eq. 7, AL (hiL - biL)/BL REDLICH-KWONG EQUATION OF STATE

v = phase molar volume

v. mole fraction of vapor phqse, mol vapor/ The Redlich*Kwong equation of state (Eqs. 5

mol fluid and 6) and the parameters for this equation are

presented as follows.

Wi = exponent in Jlq. 8, A v (2aiv - biv) /Bv

The liquid phase,

‘i = mole fraction of component i in the liquid

phase, mol i/mol liquid ~-

23 z: + zL[~ - BL(BL + 1)1

Yj = mole fraction of component i in the vapor

phase, mol i/mol vapor -~BL=~, . . . . . . . . . .. (A-l)

‘i = mole fraction of component i in the fiuid,

mol i/mol fluid Vapor phase,

z. phase compressibility facror

aij = temperature a’ci pressure-dependent com- z: - z: + zv[~ - BV(BV + 1)1

ponent paramtter

pi = temperature and p:essure-dependent

“%%= 0’”””””””””””(A-2)

com-

onent parameter

8..al = Kronecher 8 function; ~ij = O for i #j, and parameters are

8jj=lfOri=j

;=

= error tolerance for the Euclidean norm

error equation for MVNR ~ =-- ! !

i-l j=l

Xpjuij’ “ “ “ “ “ “ “(A-3)

+= error vector for MVNR

$“ componint fugacit y coefficient

a= Pitzet acentric factor

~= ! !

ifsll j=l

yp’j~ij’ “ “ “ “ “ “ “(A-4)

la SOCIETY OF PETROLEUM ENGINEERS JOURNAL

and

aY~

=-l; 2~~n . . . . . . . .. (B-3)

F

j

Differentiating the component material balances

with respect to the independent liquid-phase

compositions gives

axi

‘Is ; zli,j~n . . . . (B-4)

~ --.1 ij

‘v =?

i-l

YiBi’”” ”””””””(A-*) gives

f3io, ., . . . . . . . .. (A-9)

biL = ~ APPENDIX C

(A-1O)

ITERATIONS

biv=l$” ””’”’o ”””””””.

L-X ITERATION

ai j = aji Wi n afiv

1 — (Yj-xj ) ;

1/2 ~il”~=-ij=2aYj

= (1 -

. . . . . . . ..*.*

Cij)

{1‘aipri

~

.. ‘ri

““”””*

‘aj

~2.5

rj

‘rj

“ (A-n)

I<i<n

——. . .. ”””

.(C-l)

QP~

= —..

bir . . . . . . .. .(A-12)

‘i T

ri .

of these parameters with P-Y ITERATION .,

position so derivatives

respect tO %j and yj are zero. The component

parameters Qai and Qbi are independent of pressure wi = - afiv

— Ici, j&n, . . (C-3)

and composition so derivatives of these parameters

with respect to xjt y~$ or P are Zero. The cOmPOnent

~i,j = E j ay’–

j

●

—

~i, ni-1 = ~ = ap ~p – –

APPENDIX B

. . . . . . . . . . . . . . .**.~*~ . (c-4)

DERIVATIVES OF DEFINING EQUATIONS

From the overall mat erial balance, a$n+l

~n+l, j = ayj

~=-1 . . . . . . . . . . . . ..(B-l)

w

Because y2, y3, . . . , yn are iteration variables, the

restrictiveequation on the liquid-phase composition

is used to obtain derivatives of Yi with respect tO

Yj as

ayi - ~ . (B-2)

~ ij ; 2~i’j~n’ “ “ “ “ “ “

-.

1s1

JUNE, 1978

.

. ●

,,. ,

:. .,, .:

. !’

,. .81$*+1

~n+l,n+l = 3p

f

PY~ ‘iL afiv

— .8fiL + ~L.- .—

..9+ f ‘%vpx~ af~L

f iv

. . . . . . . . . . .

ap P ‘iv

. . . . . . . . .

8P

(c%)

‘j L

. . . .,.

II —-

. . . . . . . . .

f:L axj

● . .

●

‘

l~~n

. (c-9)

*

P-X, ITERATION

1’ a$ni-l

w~ afiL

‘n+l, ni-l = ~p

l~i,j~n, . . (C-7)

ji,j = q” 3X4

ji,n+l=~=~-

Wi afiL afiv

—

3P

; I<i<rl

. .

,

=1-

n

l—-—

i=l fiv

II

(

PXi

. . . . . . . . . . . . . . .

afiV

ap

+ ‘iv

P

✎

fiv

‘iL

afiL

T

. . . (c-lo)

“.

}

. . . . . . . . . . . . . . . . . . . . (C-8)

***

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