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Successive substitution methodology

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METHOD FOR CALCULATION OF SATURATION

PRESSURE OF MULTICOMPONENT FLUIDS

Riccarton, Edinburgh EH14 4AS, (U. K.)

(Received July IO, 1991; accepted in final form October 28, 1991)

ABSTRACT

An accelerated successive substitution (ASS) method for bubble and dew point

pressure calculations has been developed. The method iterates on a single variable,

pressure, which represents a considerable simplification over multivariable

schemes. The proposed ASS method has been compared with other commonly used

methods to predict the saturation pressures of a number of fluids. The results

indicate that the ASS method is more rapid and robust than the other evaluated

methods.

INTRODUCTION

performed by using a single equation of state (EOS) to model both phases. The

calculations of bubble or dew point pressures of multicomponent mixtures involve

a set of nonlinear equations that must be solved iteratively. The conventional

successive substitution (CSS) method which iterates on a single variable is

commonly used at low or moderate pressures, but it exhibits divergence or poor

convergent rate at high pressures (Prausnitz, et al, 1980). Another relatively

simple method, Newton-Raphson, is more rapid than the CSS method, but its

convergence strongly depends on the initial values (Anderson and Prausnitz,l980).

Newton type methods (Fussell et al, 1978 and Guehria et al, 1990) have been

extensively used to solve the nonlinear equations for equalizing the fugacities of

both vapor and liquid phases, they can be time consuming for multicomponent

mixtures as a complicated Jacobian matrix and its inverse have to be computed or

updated at almost every iteration. Furthermore, the radius of the Newton type

methods is relatively small when compared to that of the CSS method, hence a good

initial guess is required before the convergence can be achieved.

points in the retrograde region, particularly around circondentherms or

circondenhars (Nghiem and Li 1985; Michelsen, 1985), and also have focussed on

16

improving the successive substitution method for flash calculations (Risnes et al,

1981; Mehra et alJ983; Michelsen, 1985; Rijkers and Heidemann, 1986). In this

paper, we propose an accelerated successive substitution (ASS) method for

improving the convergence of saturation nressure calculation. The method has

been compared with CSS and Newton type methods for a number of

multicomponent mixtures and its rapid and robust convergence has been

demonstrated.

The equilibrium state of a closed system is that state for which the total Gibbs free

energy is minimum with respect to all possible changes at the given temperature

(T) and pressure (P). This criterion provides a general method for determination

of equilibrium states. For a vapor-liquid system, this criterion leads to the

requirement that the fugacity of each component must be the same in both phases,

i.e.

f; = f; (i = 1,2,--.,N)

(1)

where fi is the fugacity of component i which can be calculated by EOS, the

superscripts V and L express vapor and liquid phases respectively, N is the total

number of components.

phases, the number of degree of freedom is equal to N according to the phase rule.

Although saturation point problems with other combinations of variables can be

envisaged, those of interest in petroleum engineering usually fall into two classes:

II. Dew point Pressure: Find P,xt,x2 ,..., xN at given T,y,,y, ,..., yN

where yi and xi are the mole fractions of component i in the vapor and liquid

phases respectively.

For the bubble point, the equilibrium criterion in equation (1) must be satisfied, as

well as the following equation,

Kixi = 1

(2)

where xi is equal to the mole fraction of component i in the mixture when the first

bubble of vapor phase appears.

17

~xi=~yi/Ki=l

i=l i=l (3)

where yi is the mole fraction of component i in the mixture when the first drop of

liquid phase appears.

The above nonlinear equations can be solved iteratively by obtaining the fugacity of

each component using an initial pressure and initial guesses of the equilibrium

ratios, Ki , defined as:

Ki=Yi

xi (4)

(5)

the fugacities and fugacity coefficients.

ITERATIVE PROCEDURE

According to equations (2) and (3), we may set up the following forms for

iteration,

N N

S = C Kixi (for buble point), S=l/xyi /Ki (fordewpoint)

(6)

i=l i=l

used in calculating the bubble or dew point pressure (Prausnitz et al, 1980),

where P is the pressure, and the superscript r expresses the iteration time.

The above method, however, is usually very slow at high pressures. Now we

propose an accelerated successive substitution (ASS) method to speed up the

convergence rate.

18

(8)

(9)

Now in order to accelerate the iterative process we may replace the remaining part

of the series in equation (9) by a geometric series,

(10)

(11)

If the iterative process is to be convergent, q must be less than unity as S should

approaches unity when m + 00.

p = p(r)S(rF (12)

The convergence of this iterative process therefore entirely depends on the form of

the sequence function.

In practice, it was found that the required solution is achieved when a tolerance

equal to 1.0x10-6 for the average absolute difference of vapor and liquid fugacities,

as an objective function, is used.

reservoir fluids (Danesh et al 1991), the modified Patel-Teja EOS by Valderrama

(1990) (VPT) was found to be superior to others. It was, therefore, selected for

this study, although the method can be used with any EOS. The binary interaction

parameters of the VPT EOS were assigned to be zero except for the systems

containing CO2. Initial equilibrium ratios were calculated by the Wilson

correlation (1968).

19

TABLE 1

Component. 1 2 3 4 5 6 7 8 9 10

$2 2.20 1.40 24.41 0.12 0.57

0.91 4.00 3.82

31.60 94.30 76.90 68.70 46.78 74.18 75.44 77.82 75.95 76.32

Ethvlene 0.02

C2- 38.80 2.70 7.90 3.33 8.77 5.32 2.79 2.28 2.00 1.91

Propylene 0.02

C3 22.30 0.74 5.20 1.44 7.44 4.67 2.52 2.06 1.80 1.72

ic4 0.30 1.12 0.92 0.80 0.76

nC4 4.30 0.49 0.40 4.01 2.58 1.40 1.14 0.10 0.94

Cyc pent 0.06 0.05 0.04 0.04

iC5 0.16 0.84 0.69 0.60 0.57

Neopentane 0.92 0.80 0.76

nC5 0.80 0.10 4.00 0.10 2.56 0.97 0.56 0.46 0.40 0.37

Benzene 0.18 0.17

2-Met Pent 1.12 0.92 0.80 0.76

nC6 0.27 0.11 1.77 0.68 0.84 0.69 0.60 0.57

Met cyc Pent 2.25 0.87 0.09 0.08 0.08

Cyc Hex 2.20 0.86 0.21 0.18 0.17

nC7 0.06 0.46 0.18 1.23 1.01 0.88 0.84

Met Cycl Hex 2.36 0.94

Met Hex 0.12 0.23 0.20 0.19

Eth Cyc Pent 0.34 0.30 0.29

Toluene 0.72 0.28 0.18 0.19

nC8 0.08 1.02 0.41 1.20 0.98 0.86 0.82

Eth Cyc Hex 0.37 0.20 0.31

Eth benzene 0.15

o-Xylene 1.79 0.72 0.14 0.13

m-Xylene 0.10

p-Xylen 0.04

nC9 1.66 0.66 1.17 0.96 0.84 0.80

nG0 2.80 2.73 1.11 1.12 0.92 0.80 0.76

nCl1 2.37 0.961 1.09 0.89 0.78 0.74

nCl2 2.04 0.83 1.06 0.87 0.76 0.72

nCl3 1.77 0.73 1.01 0.82 0.72 0.69

nCl4 1.53 0.63 0.98 0.80 0.70 0.67

nC15 1.34 0.56 0.92 0.76 0.66 0.63

la6 3.20 1.15 0.48 0.89 0.73 0.64 0.61

nC17 0.99 0.42 0.87 0.71 0.62 0.59

nC18 0.87 0.36 0.84 0.69 0.60 0.57

nCl9 0.75 0.32 0.56 0.46 0.40 0.38

nC20 0.65 0.27 0.28 0.23 0.20 0.19

No. of Comp. 6 7 6 12 25 25 25 30 35 40

Temperature,K 310.0 200.0 310.9 190.0 373.2 373.2 360.0 360.0 360.0 360.0

Crit. Temp., K 313.7 201.1 188.9

Pressure,MPa 7.88c 5.58c 6.67c 2o.3b 32.8b

Source VI 111 [31 Ul PI VI 131 131 131 r31

b: bubble point d c: crltlcal polnt

Source: [l] Peng a$ i$r.ttt (1977); [2] Danesh et al (1991); [3] Xu (1990)

20

In this study, we compared the performance of the ASS with the Newton-Raphson

method for solving one equation with one unknown and two Newton type methods

(Dennis and Schnabel, 1983), a Newton-Quassi method and a Broyden method

which replaces the Jacobian matrix by an approximated matrix, for solving a set of

equations with multivariables. The Broyden method was modified in this work by

calculating the Jacobian matrix after every 5 iterations as this improved the

convergence of the method when solving a large number of non-linear equations.

The above methods were used to calculate the bubble or dew point pressures of a

number of fluids near and remote from critical points as given in Table 1. All

cases were run on a VAX-8700 computer.

Figure 1 for fluid 5. The number of components were increased above 25 by

adding 0.1% mole fraction of alkenes to the pertinent carbon number groups, and

decreased by lumping the components using a grouping method proposed by

Danesh et al (1990). Note that the CPU times of the.ASS and CSS methods increase

gradually with the number of components, but the CPU time of the Newton type

methods increase sharply with the number of components, especially for mixtures

with a large number of components.

80

60

I

0

0 10 20 30 10

Number of Components

Table 2 also gives a comparison of various methods for CPU time on calculating

bubble and dew point pressures. The number of iterations in the Newton type

methods were much less than that in the SS methods in all the cases because the

order of the Newton type methods is higher than that of the SS methods. The

Newton type methods were also more rapid than the successive substitution

methods in the case of the systems with a few components. But for mixtures with

21

many components, the SS methods were faster than the Newton type methods, and

increasing markedly with increase of number of components, as the Newton type

methods now need to compute a more complicated Jacobian matrix and its inverse.

Table 2

Pressure(Mpa)

Fluid Initial Cal. CSS ASS Newton- Newton- Broyden CSS ASS Newton- Newton- Broyden

No.

i: 30.00

6.00 32.56

6.62 201

990 400

97 +8 4i si 0.77

1.10 0.33

0.51 0.+12 3.+9 +

6 20.00 33.68 55 49 41 1.50 1.21 9.42

7 20.00 36.28 89 56 6’5 :; 2: 2.35 2.34 2.+56 11.88 5.52

8 30.00 34.18 66 55 70 6.78 2.52 3.83 15.98

9 30.00 36.20 70 50 + 9 ;‘6 3.66 3.02 + 66.89 48fi2

10 30.00 36.01 80 62 + + + 6.24 5.01 + + +

N.B.:* Dew Point Pressures + Divergence

Table 2 also indicates that the SS methods were more robust in converging to a

solution. Fluid 6 is near its critical point at lOO.O“C. Figure 2 shows the effect of

temperature on the CPU time for fluid 6 using various methods. It demonstrates

that the CPU time increases when the critical point is approached. The Broyden’s

method failed to converge at high temperatures. The increase in the computational

50

---Q-- css

- ASS

40 -‘-‘Q--- Newton-Raphson

--‘+- Quasi-Newton

__- *--* BrOyaen

1 30

d

E

%

ks 2o

10

i 2; 4’0 6; . 6b . 100

’ - 1 0

Temperature, deg C

22

time was much higher for the Newton-Quassi method with the least change for the

ASS method.

Figure 3 shows the effect of the initially guessed saturation pressure on the

computational time. It indicates that the initial value does not influence

significantly the convergence rate of SS methods, whilst the Newton-Quassi method

shows a sharp increase in the CPU time when the initial pressure is much higher

that the converged value.

20 ,

--o-- css

. - ASS

---m- Newton-Raphson t’

15 - _._. *_.-

P Newton-Quasi ;

6 _--t-m. I

Broaden

H

i

d

E Bubble Point i’

.g 10 /

2 @O.-y ._,._.‘._.*...i

v y’

I

40 60

PressureJLtPa

CONCLUSIONS

A simple and rapid new accelerated successive substitution method has been

proposed for calculating the bubble or dew point pressure of m&component fluids

by iterating on a single variable pressure. The proposed method has been

compared against the most commonly used methods for various fluids leading to

the following conclusions:

Newton type methods for multicomponent mixtures. The ASS method was

superior to others, followed by the Newton-Raphson, CSS, Broyden and

Newton-Quasi methods.

2. The ASS method is quite robust in converging to the solution, even at near

critical conditions.

23

3. The proposed method is relatively insensitive to the initial value used in the

iteration.

NOMENCLATURE

f fugacity

K equilibrium ratio

N number of components in a mixture

P pressure

T temperature

S iteration function

X liquid mole fraction

Y vapor mole fraction

+ fugacity coefficient

Superscripts

L liquid

V vapor

r iteration time

Subscripts

i component label

REFERENCES

Anderson, T. F. and Prausnitz, J. M., 1980. Computational Methods for High-Pressure Phase

Equilibria and Other Fluid-Phase Properties Using a Partition Function. 2. Mixture. Ind. Eng.

Chem. Process Des. Dev., 19,9-14.

Danesh, A., Xu, D.-H. and Todd, A. C., 1990. A Grouping Method to Optimize Gil Description for

Compositional Simulation of Gas Injection Processes, presented at the 65th Annual Technical

Conference and Exhibition of the Society of Petroleum Engineers held in New Orleans, LA,

September 23-26, SPE paper 20745,307-316.

Danesh, A., Xu, D.-H. and Todd, A. C., 1991. Comparison Study of Cubic Equations of State for

Predicting Phase Behaviour and Volumetric Properties of Injection Gas-Reservoir Gil Systems.

Fluid Phase Equilibria, 63,259-278.

Dennis Jr, J. E., and Schnabel, R. B., 1983. Numerical Methods for Unconstrained Optimization

and Nonlinear Equation, Prentice-Hall ,Inc., Englewood Cliffs, New Jersey 07632.

Fussell, D. D. and Yanosik, J. L., 1978. An Iterative Sequence for Phase-Equilibria Calculations

Incorporating the Redlich-Kwong Equation of State, SPE J (June), 173-182.

Guehria, F. M, Thompson, L. G. and Reynolds, A. C., 1990. A Robust Algorithm for Determining

Hydrocarbon PVT Properties Using A Generalized EOS. The International Technical Meeting

Jointly Hosted by the Petroleum Society of CIM and the Society of Petroleum Engineers in

Calgary, Paper No. CIM/SPE 90-100, June 10-13.

24

Nghiem, L. X and Li, Y.-K., 1985. Application of the Tangent Plane Criterion to Saturation

Pressure and Temperature Computations, Fluid Phase Equilibria, 21,39&t.

Peng, D.-Y. and Robinson, R. B., 1977. A Rigorous Method for Predicting the Critical Properties

of Multicomponent Systems from an Equation of State, AIChE I., 23(2), 137-144.

Mehra, R. K., Heidemann, R. A., and Aziz, K., 1983. An Accelerated Successive Substitution

Algorithm, Canadian J. Chem. Eng., 16,590-596 (August).

Michelsen, M. L., 1985. Saturation Point Calculations, Fluid Phase Equilibria, 23. 181-192.

Wilson, G., 1968. A Modified Rechlich-Kwong Equation of State, Application to General Physical

Data Calculations, Paper 150 presented at the 1968 AIChE National Meeting, Cleveland, OH,

May 4-7.

Rijkers, M.P.W. and Heidemann, R. A., 1985. Convergence Behavior of Single-Stage Flash

Calculations, Equations of State Theories and Applications, ACS Symposium Series 300,476

493.

Prausnitz, J. M., Anderson, T., Grens, E., Eckert, C., Hsieh and O’Connell, J. 1980. Computer

Calculations for Multicomponent Vapor-Liquid and Liquid-Liquid Equilibria, Englewood Cliffs,

Prentice-Hall, Inc.

Risnes, R., Dalen, V. and Jensen, J. I., 1981. Phase Equilibrium Calculations in the Near-Critical

Region. Edhanced Oil Recovery edited by F. John Fayers, Proceedings of the third European

Symposium on Enhanced Oil Recovery held in Bournemouth, U.K., September 21-23, p329-

350.

Valderrama, J. O., 1990. A Generalized Patel-Teja Equation of State for Polar and Non-Polar Fluids

and Their Mixtures. J. Chem. Eng. Japan, 23, 87-91.

Xu, D.-H., 1990. Phase Behaviour Modelling of Hydrocarbon Systems for Compositional

Reservoir Simulation of Gas Injection Processes. PhD Thesis, Heriot-Watt University.

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