2nd Mercosur Congress on Chemical Engineering 4th Mercosur Congress on Process Systems Engineering

CHEMICAL PROCESS SIMULATION USING MS EXCEL

C. A. Henao1*, J. A. Velsquez 1
1

Facultad de Ingeniera Qumicas Universidad Pontificia Bolivariana

Abstract. Nowadays there are commercial applications such as HYSYS and ASPEN PLUS that allows
the user to simulate chemical plants in a very realistic way. Generally speaking, these applications are very expensive and do not indicate exactly the simplifications upon which the simulation models are based. However, using a low cost tool as MS Excel , it is possible to build and solve simulation models that duplicate the results obtained using commercial simulators. In order to develop practical simulations in Excel , engineers must use detailed mathematical models of unit operations, computer code for the calculation of thermodynamic properties, and a computational tool designed to solve the highly nonlinear equation systems involved in such models . This work presents the mathematical models of the most common unit operations used in Chemical Engineering, the Excel add-in TermoPTVPR designed to calculate thermodynamic properties using the Patel-Teja-Valderrama (PTV) EOS, and the Excel add-in HomoSolver designed for the solution of non linear algebraic equation systems using homotopy continuation methods. With some examples it is show how the integration of these elements in an Excel workbook can provide simulation results equivalent to those obtained through commercial simulators.

Keywords: Models, Simulation, Excel.

1. Introduction
Presently, there are some free computer programs designed to construct and solve simulation models. Among them, Ascend IV (Piela et al., 1985) is a powerful mathematical modeling software with some thermodynamics and distillation libraries; however, its interface is not very user friendly, an aspect that causes some problems to the beginner. Chemical process simulation involves the integration of three basic elements: Mathematical models of unit operations, Thermodynamic properties calculation methods, Numerical methods for the solution of non-linear equations systems.

Many papers present mathematical models for particular units in particular conditions, but it is difficult to find works grouping general models that shear the same style and notation. Additionally, even though there are many theoretical presentations (Sandler 1999, Prausnitz 1999), there are only a few low cost tools for the calculation of thermodynamic properties of mixtures. Among them, BibPhy-ProSim and ProdePropertiesProde are two examples that allow thermodynamic properties calculations using Excel. Finally, some commercial tools such as MATLAB and MAPLE allow the solution of general equations systems; however, these packages are relatively expensive and use traditional numerical methods that can be inadequate for the solution of the highly non-linear equations involved in the simulation of chemical processes (Seader et al., 1990).
*

To whom all correspondence should be addressed. Address: Universidad Pontifcia Bolivariana A.A. 56006, Medelln, Colombia. e-mail: cahenao@upb.edu.co:

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Due to its low cost and highly acceptance in industry and academy, MS Excel is and ideal platform for the construction and solution of mathematical models (Mathias 2004). The present work presents how the three elements descried above can be integrated in MS Excel, offering a practical method that allow the simulation of unit operations and complete processes at a fraction of the cost of commercial process simulators. In order to reach this objective, the authors have developed two MS Excel Add-Ins: TermoPTVPR (Henao et al, 2004b) and HomoSolver (Henao et al, 2005a).

2. Mathematical Models
The models presented here consider systems of NC components. The mass balances are posed using component molar flows (Fi) instead of products between total molar flows (F) and molar fractions (xi). This simplifies the mass balances and helps the numerical methods to converge during the numerical solution. However, the energy balances involve total molar flows and some other calculations involve molar fractions. Thus, it is necessary to include equations like (1) for every stream in every model.

F = i =1 Fi
NC

, x i = Fi / F Con i = 1 NC ,...,

(1)

Additionally, thermodynamics establishes relations between thermodynamic the properties of a stream (h, s, v) and its conditions (T, P, x1,...,xNC). In other words, when a thermodynamic model is used in a simulation, there are equations like (2) for every stream in every model.

v = f (T , P, x 1 ,..., x NC ) , h = f (T , P, x 1 ,..., x NC ) , s = f (T , P, x 1,..., x NC ) , fi = f (T , P, x 1,..., x NC ) (2)

Equations (1) and (2) have to be considered in a model during the estimation of its degrees of freedom.

2.1. Reactors Simulation of continuous reactors is generally based on two ideal configurations: Continuous Stirred Tank Reactors (CSTR) and Plug Flow Reactors (PFR). Besides, due to the equivalence between a PFR and a series of CSTR, the mathematical model of a CSTR is the only one presented here. Regarding the Figure 1 and supposing a homogeneous reaction media in steady state, the following equations can be posed (Henao et al, 2004c): Mass Balances

Fi ]O = Fi ]I + VRxn a ij r j
j =1

NR

con i = 1 NC ,...,

(3) (4)

Fi ]FTO = Fi ]FTI

con i = 1,..., NC

Energy Balances

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FO hO = FI hI + Q VRxn (h j r j )
NR j =1

(5) (6)

FFTI hFTI Q = FFTO hFTO

Additional Expressions

r j = f (C1]O ,..., C NC ]O ,TO ) con

j = 1,..., NR

(7) (8) (9) (10)

C i ]O = Fi ]O /(FO v O ) con i = 1 NC ,...,

PO = PI PR PFTO = PFTI PFT

Q = U A TLM

X i = (Fi ]I Fi ]O )

T TO , TLM = ((TFTO TO ) (TFTI TO )) Ln FTO T T O FTI Fi ]I con i = 1 NC ,...,

(11) (12)

Degrees of Freedom (DOF): An analysis of the model indicates DOF=2.NC+9.

TFTO PFTO FFTO xi]FTO Fi]FTO T=TO P= PO xi =xi]O VRxn Q

TI PI FI xi]I Fi]I

TFTI PFTI FFTI xi]FTI Fi]FTI

TO PO FO xi]O Fi]O

Fig. 1. Non adiabatic CSTR

2.2. Separation Towers Simulation of distillation, absorption and liquid-liquid extraction can be based on a general model for the stage wise separation system presented in Figure 2, In this figure 1 indicates light phase streams (vapor o light liquid) and 2 indicates heavy phase streams (liquid or heavy liquid). Supposing steady state and thermodynamic equilibrium between phases in each stage, the following equations can be posed (Henao et al, 2005a): Mass Balances

Fi ]F ( n ) + Fi ] 2( n 1) + Fi ]1( n +1)

(Fi ] 2( n ) + Fi ] 2 X ( n ) ) (Fi ]1( n ) + Fi ]1X ( n ) ) = 0

Con i = 1,..., NC , n = 1,..., N

(13)

Energy Balances 3

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FF ( n ) hF ( n ) + F 2( n 1) h 2( n 1) + F1( n +1) h1( n +1) + Q( n ) (F1( n ) h1( n ) + F1X ( n ) h1X ( n ) ) = 0
Additional Expressions

(F 2( n ) h 2( n ) + F 2 X ( n ) h 2 X ( n ) )

Con n = 1,..., N

(14)

T 2( n ) = T 1( n ) = T( n )

con

n = 1,..., N

(15) (16) (17)

n = 1,..., N

P 2( n ) = P1( n ) = P( n ) con n = 1,..., N ) ) f i ] 2( n ) = f i ]1( n ) con i = 1..NC , n = 1,..., N

T 2( n ) = T 2 X ( n ) , T 1( n ) = T 1X ( n ) Con

(18) (19) (20)

P 2( n ) = P 2 X ( n ) S 2 X (n ) = Fi ] 2 X ( n ) Fi ] 2( n )

, P1( n ) = P1X ( n ) , S 1 X ( n ) =

Con n = 1..N Con i = 1..NC , n = 1,..., N

Fi ]1X ( n ) Fi ]1( n )

Degrees of Freedom (DOF): An analysis of the model indicates DOF=N.(NC+6).

1(1) 1X(1)
F(1) 1 Q (1)

1(2) 1X(2)
F(2) 2

2X(1) 2(1)
Q (2)

1(3) 2(2) 1(N-1) 1X(N-1)

F(N-1) N-1

2X(2)

2(N-2)
Q (N-1)

1(N) 1X(N)
F(N) N

2X(N-1) 2(N-1)
Q (N)

2X(N) 2(N)

Fig. 2. General stage wise separation system.

2.3. Heat exchangers Simulation of heat exchangers (counter flow or parallel flow) is based on the general configuration presented in Figure 3. In this figure, H indicates hot streams and C indicates cold streams. Supposing steady state and linear temperature profiles (T Vs. h) for every stream in every stage, the following equations can be posed (Henao et al, 2005b): 4

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Mass Balances

Fi ]C (n ) = Fi ]C (n 1)

con i = 1,..., NC , n = 1,..., N

(21) (22)

Fi ]H (n ) = Fi ]H (n +1)
Energy Balances

con i = 1,..., NC , n = 1,..., N

(F ( ) h ( ) ) = (F ( (F ( ) h ( ) ) = (F (
C n C n H n H n

C n 1) H n +1)

hC (n 1) ) + Q (n )

hH (n +1) ) Q (n ) = con n = 1, ..., N

con n = 1, ..., N

(23) (24)

Additional Expressions

PC (n ) = PC (n 1) PC (n ) , PC (n ) = A(n ) PH (n ) = PH (n +1) PH (n ) , PH (n ) = A(n )

PC con n = 1,..., N AEx P H con n = 1,..., N AEx

(25) (26)

Q( n ) = U ( n ) A( n ) TLM ( n ) TLM ( n )

, A( n ) = AEX

(T = Ln ((T

H ( n +1)

TC ( n ) ) (TH ( n ) TC ( n 1) )

, Q Ex = Q( n )
n =1

Con

n = 1,..., N
(27)

H ( n +1)

TC ( n ) ) (TH ( n ) TC ( n 1) ))

Degrees of Freedom (DOF): An analysis of the model indicates DOF=2.NC+N+7.

HO = H(1) 1

H(2) 2

H(3)

H(n) n

H(n+1)

H(N) N

H(N+1) = HI

A(1) Q(1) CI = C(0) C(1)

A(2) Q(2) C(2) C(n-1)

A(n) Q(n) C(n) C(N-1)

A(N) Q(N) C(N) = CO

Fig. 3. General counter flow heat exchanger.

3. Thermodynamic Properties Calculation

The use of Excel as a low cost platform for chemical process simulation requires a tool that allows a direct and efficient calculation of thermodynamic properties such as molar volume molar (v), molar enthalpy (h), molar entropy (s) and partial fugacity ( f i ). The thermodynamic model based on the Patel-Teja-Valderrama equation of state (Valderrama 1990) with Panagiotopoulos-Reid mixing rules (Panagiotopoulos et al, 1985) allows the calculation of properties for ideal and non-ideal mixtures. However, due to the complexity of the equations involved, a practical use of such model requires a computer code. The add-in TermoPTVPR defines a series of functions which can be used to calculate the mentioned properties providing some pure substance

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parameters (Tc, Pc, Vc, , kij, ect.) and the conditions of the mixture (T, P, x1,...,xNC). The equations behind this add-in and a complete list of such functions are presented elsewhere (Henao et al, 2004b).

4. Solution of Nonlinear Equations Systems

The use of Excel as a low cost platform for chemical process simulation also requires a tool designed to solve the highly nonlinear equations involved. Classical numerical methods such us Newtons method have been widely used for the solution of general equations systems; however, convergence of such methods highly depends on initial values. On the contrary, homotopy continuation methods allow, at least in theory, to solve a general equations system using almost any set of initial values. There are papers (Seader et al, 1990, Shacham 1978, Vickery et al, 1988, Wayburn et al, 1984, Wayburn et al, 1987) that highlight the power of homotopy continuation methods for the solution of the equations involved in chemical process simulation. The use of such methods is not new and some computer codes have been developed (Watson et al, 1987); however, none of them has been developed as an Excel add-in A general equations system can be presented as:

[f1 (x1, x 2 ,..., x N )

f 2 (x 1, x 2 ,..., x N ) L f n (x 1, x 2 ,..., x N )] = 0

(28)

In order to pose such a system in an Excel workbook, two sets of cells have to be used. The first set is composed by N cells associated to the unknown variables of the problem. This cells store the values of the unknown variables during the numerical solution of the model, changing from the initial values (x1[0], x2[0],,xn[0] supplied by the user) to the final solution. The second set is composed by N cells that stores formulas for fi(x1, x2,,xn) involving the addresses of the cells in the first set. To solve the system, the values of the cells associated to the unknowns have to be modified until the values of the cells associated to fi(x1, x2,,xn) becomes cero. At this point the cells associated to the unknown variables store the solution of the problem. HomoSolver is an Excel add-in that automatically performs the solution procedure mentioned above. The details behind HomoSolver are presenter elsewhere (Henao et al, 2004a).

5. Example
Production of styrene (C8H8) from Ethyl Benzene (C8H10) involves the following vapor phase catalyzed reactions:

C 8 H 10 C 8 H 8 + H 2
C 8 H 10 C 6 H 6 + C 2 H 4

kJ , h1 = 117591 kmol

C 8 H 10 + H 2 C 7 H 8 + CH 4

[ ] , Rxn 1 h = 105497.8 [ ] , Rxn 2 , h = -54680 [ ] , Rxn 3

2 kJ kmol 3 kJ kmol

Considering the properties of the fixed bed catalyst, the kinetics can be presented as (Snyder et al, 1994): 6

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Ao1 = 10595315.1
Ea1

kmol

h m 3 bed kPa

, Ea1 = 90834.82

[ ]
kJ kmol

r1 = Ao1 e R T PC8 H10 PC8 H 8 PH 2 K Eq

Ln (K Eq ) = a +

b + c Ln (T ) + d T , a = -15.4 T b = -13068.5 , c = 3.81 , d = -0.00183

(29)

Ea 2

r2 = Ao2 e R T PC8 H10

Ea 3

, Ao2 = 6.485e12 , Ao3

r3 = Ao3 e R T PC8 H10 PH 2

] = 15516468.29[
kmol h m 3 bed kPa

kJ , Ea2 = 207860 kmol kmol

[ ]

(30)

h m 3 bed kPa 2

kJ , Ea3 = 91458.4 kmol

[ ]

(31)

It is requested to calculate the component molar flow profiles for an adiabatic PFR involved in the described reaction process and fed by a stream with the following characteristics:

T [K ] = 800

P [kPa ] = 2400 , F2 [kmol ] = 0 h

, F1 [kmol ] = 12.38 , F3 [kmol ] = 0 , F5 [kmol ] = 0 , F7 [kmol ] = 0 h h h h

, F4 [kmol ] = 0 , F6 [kmol ] = 0 , F8 [kmol ] = 179 .6 h h h

Subscripts 1, 2, 3, 4, 5, 6, 7, 8, are associated to Ethyl Benzene (C8H10), Styrene (C8H8), Hydrogen (H2), Benzene (C6H6), Ethylene (C6H6), Toluene (C6H6), Methane (CH4) and Water (H2O), respectively. Consider the PFR can be simulated as a series of 20 CSTR, each one having 0.5 m of packed catalyst and a pressure drop of 0.5 kPa.

Table 1. Parameters used by TermoPTVPR for the calculation of thermodynamic properties.

Compounds 1 2 3 4 5 6 7 8 E-benzene Styrene Hydrogen Benzene Ethylene Toluene Methane H2O

TC
[K] 617,098 636 33,44 562,098 282,359 591,799 190,699 647,299

PC
[kPa] 3607,12 3840 1315,5 4924,39 5031,79 4100,04 4640,68 22120

vC
[m3/kmol] 0,374 0,351999 0,0515 0,25999 1,29E-01 0,316 9,90E-02 0,0571 kij

3,01E-01 2,97E-01 -1,20E-01 2,15E-01 8,50E-02 2,60E-01 1,15E-02 3,44E-01

Ab
[kJ/kmol.K]

Bb
[kJ/kmol.K]

Cb [K] 1877,539 1966,773 3014,924 1835,891 2232,833 1886,711 2478,979 2913,810

113,50 113,66 28,52 70,00 42,36 91,29 35,63 33,73

263,36 235,03 3,99 182,84 78,99 223,89 59,16 14,59

1 2 3 4 5 6 7 8

1 0,00000 0,00066 -4,55574 -0,00014 -0,00090 0,00113 -0,03639 1,67664

2 0,00030 0,00000 -13,70195 -0,00175 -0,01511 0,00067 -0,06485 0,87135

3 -2,69287 -11,57713 0,00000 -4,82326 -0,80195 -2,90559 -0,14120 -47,77559

4 -0,00145 -0,00305 -6,67540 0,00000 0,00240 -0,00304 -0,00155 1,67664

5 0,00058 -0,01258 -0,87012 0,00197 0,00000 -0,00472 0,01394 0,02629

6 0,00254 0,00220 -3,79868 -0,00054 -0,00539 0,00000 0,01048 1,68358

7 -0,01584 -0,06232 -0,25031 0,01006 0,01240 0,02467 0,00000 -0,03815

8 -0,01752 -0,00489 -61,57371 -0,01752 0,01851 -0,01543 -0,09759 0,00000

To solve this problem, equations (3), (6), (9), (29), (30), (31) are used to simulate each stage as an adiabatic CSTR (Q=0). Besides, some additional equations have to be included to relate partial pressures in equations (29), (30), (31) to total pressures and mol fractions inside each stage. Table 1 presents the parameters used by TermoPTVPR in the calculation of thermodynamic properties. Table 2 shows the Excel format used to simulate the first CSTR in the series; the rest of them can be simulated by analogous formats. In this case, Subscript (n) is associated to the outlet stream.

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Table 2. Excel format for the simulation of the first CSTR in the series that constitute a PFR.
SEGMENT 1 (n=1) Stream (n-1) (In) T (n-1)(K) 800,0 P(n-1) (kPa) 2400,0000 F(n-1) (kmol/h) 192,0 F1](n-1) (kmolh) 1,238E+01 F2](n-1) (kmolh) 0,000E+00 F3](n-1) (kmolh) 0,000E+00 F4](n-1) (kmolh) 0,000E+00 F5](n-1) (kmolh) 0,000E+00 F6](n-1) (kmolh) 0,000E+00 F7](n-1) (kmolh) 0,000E+00 F8](n-1) (kmolh) 1,796E+02 x1](n-1) 0,0645 x2](n-1) 0,0000 x3](n-1) 0,0000 x4](n-1) 0,0000 x5](n-1) 0,0000 x6](n-1) 0,0000 x7](n-1) 0,0000 x8](n-1) 0,9355 h(n-1) (GJ/kmol) 0,0233 R (kJ/kmol.K) 8,314 VARIABLES AND UNKNOWNS Stream (n) (out) T (n)(K) 779,3 (**) P(n) (kPa) 2399,5000 F(n) (kmol/h) 194,5 F1](n) (kmolh) 9,080E+00(**) F2](n) (kmolh) 8,023E-01 (**) F3](n) (kmolh) 2,522E-04 (**) F4](n) (kmolh) 1,700E+00(**) F5](n) (kmolh) 1,700E+00(**) F6](n) (kmolh) 8,020E-01 (**) F7](n) (kmolh) 8,020E-01 (**) F8](n) (kmolh) 1,796E+02(**) x1](n) x2](n) x3](n) x4](n) x5](n) x6](n) x7](n) x8](n) h(n) (GJ/kmol) (*) FUNCTIONS fi(X) F1](n-1)+VR(n).(-r1(n)-r2(n)-r3(n))-F1](n) F2](n-1)+VR(n).r1(n)-F2](n) F3](n-1)+VR(n).(r1(n)-r3(n))-F3](n) Component Balances F4](n-1)+VR(n).r2(n)-F4](n) F5](n-1)+VR(n).r2(n)-F5](n) F6](n-1)+VR(n).r3(n)-F6](n) F7](n-1)+VR(n).r3(n)-F7](n) F8](n-1)-F8](n) Energy B. F(n-1).h(n-1)+Q(n)-VR(n).(r1(n).HRxn1+r2(n).HRxn2+r3(n).HRxn3)-F(n).h(n) //F(X)// UNKNOWNS xi -1,655E-10 1,471E-10 1,466E-10 1,783E-11 1,783E-11 5,299E-13 5,299E-13 0,000E+00 1,510E-08 1,50974E-08 7,793E+02 9,080E+00 8,023E-01 2,522E-04 1,700E+00 1,700E+00 8,020E-01 8,020E-01 1,796E+02 0,0467 0,0041 0,0000 0,0087 0,0087 0,0041 0,0041 0,9234 0,0218 CSTR a1 -1,536E+01 (*) a2 -1,307E+04 (*) a3 3,808E+00 (*) a4 -1,826E-03 (*) KEq1 (kPa) 2,761E-04 AO1 (kmol/(m3_bed.kPa 4,238E+06 (*) AO2 (kmol/(m3_bed.kPa 2,594E+12 (*) AO3 (kmol/(m3_bed.kPa 6,207E+06 (*) Ea1 (kJ/kmol) 9,083E+04 (*) Ea2 (kJ/kmol) 2,079E+05 (*) Ea3 (kJ/kmol) 9,146E+04 (*) r1(n) (kmol/(m3_bed.h)) 1,605E+00 r2(n) (kmol/(m3_bed.h)) 3,400E+00 r3(n) (kmol/(m3_bed.h)) 1,604E+00 HRxn1 (GJ/kmol) 0,117591 (*) HRxn2 (GJ/kmol) 0,105498 (*) HRxn3 (GJ/kmol) -0,054680 (*) (*) 0,50 VR(n) (m3) (*) P(n) (kPa) 0,50 (*) Q(n) (GJ/h) 0,000

(*) (*) (*) (*) (*) (*) (*) (*) (*) (*)

13 11 Component Molar Flows (kmol/h) 9 7 5 3 1 -1 0 5 10 Segment Number 15 20

E. Benzene (Excel) Styrene (Excel) Benzene (Excel) E. Benzene (HYSYS) Styrene (HYSYS) Benzene (HYSYS)

Fig. 4. Component molar flow profiles.

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The cells marked as (*) are associated to specified values, the cells marked as (**) are associated to unknown variables and the rest of the cells includes formulas that relate them to other cells. The (*) cells within the section Variables and Unknowns include formulas relating them to the cells in the section Unknowns. This is necessary because Homosolver needs all the Unknown cells to be adjacent (Henao et al, 2004a). The format presented in Table 2 does not include all fi(X) functions associated to the equations of the model. Particularly, equations (9), (29), (30) y (31) are not included in the section Functions fi(X), but they are used to calculate Keq]1, r1(n), r2(n), r3(n), P(n), F(n-1), F(n), xi(n-1), xi(n) from the specified values and the main unknowns in the model (T(n), F1(n),, FNC(n)). In this way the model is simplified, helping the numerical solution. The component molar flow profiles calculated by Excel and HYSYS are presented in Figure 4. The results are almost identical. Additional tests have shown the deviations are caused by the difference in the thermodynamic models used. In this case, Excel uses the EOS PTVPR and HYSYS uses the EOS PRSV.

Notation
A Ab Ao aij Bb C Cb Ea F f h Keq kij N : Exchange area [m] : Bure equation parameter [kJ/(kmol.K)] : Frequency factor. : Stoichiometric coefficient of species i in reaction j [kmoli]. : Bure equation parameter [kJ/(kmol.K)] : Molar concentration [kmol/m3] : Bure equation parameter [K] : Activation energy [kJ/kmol] : Molar flow [kmol/h] : Fugacity [kmol/h] : Molar enthalpy [kJ/kmol] : Equilibrium constant. : Binary e interaction coefficient. : Number of PFR segments. : Number of separation unit stages. : Number of heat exchanger segments. : Total number of components. : Total number of reactions. : Pressure or partial pressure [kPa] : Heat flow [kJ/h] : Ideal gas constant = 8.314 [kJ/(kmol.K)] : Molar flow ratio. : Velocity of reaction j. [1/(h.m)] [1/(h.mlecho)] : Temperature [K] : Heat transfer global coefficient [kJ/(h.m.K)] : Molar volume [m/kmol] : Volume [m] : Mol fraction : Conversion

NC NR P Q R S rj T U v V x X Greek letters

P h TLM

: Pressure drop [kPa] : Heat of reaction [kJ/kmol]. : Log mean temperature difference [K]. 9

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1 1X 2 2X
Subscripts
C

: Light phase (liquid or vapor) : Light phase side draw (liquid or vapor) : Heavy phase (liquid or heavy liquid) : Heavy phase side draw (liquid or heavy liquid) : Acentricity

Ex H F FTI FTO I i j (n)

O R FT Rxn LM

: Critical property. : Cold stream. : Heat exchanger. : Hot stream. : Feed stream. : Intel thermal fluid stream. : Outlet thermal fluid stream. : Inlet stream. : Component i. : Reaction j . : nth segment or nthstage. : nth segment outlet stream or nthstage outlet stream. : Outlet stream. : Reactor. : Thermal fluid. : Reaction medium. : log mean.

References
Bure, M. M., (1986). A nonlinear equation describing the molar heat capacity of gases as a function of temperature. Int. Chem. Eng., 26, 160. Elliott, J. R., Lira, C. T. (1999). Introductory Chemical Engineering Thermodynamics. Prentice Hall, Upper Sadle River. Henao, C. A., Velsquez, J. A. (2004a). Simulacin de Procesos Qumicos Empleando MS Excel (I) -Aplicacin de Mtodos Homotpicos. Ingeniera Qumica (Uruguay). 3, 16. Henao, C. A., Velsquez, J. A. (2004b). Simulacin de Procesos Qumicos Empleando MS Excel (II) -Aplicacin de la Eos Patel-Teja-Valderrama. Sent for review Ingeniera Qumica (Uruguay). Henao, C. A., Velsquez, J. A. (2004c). Simulacin de Procesos Qumicos Empleando Ms Excel (III) - Simulacin de Reactores. Sent for review Ingeniera Qumica (Uruguay). Henao, C. A., Velsquez, J. A. (2005a). Simulacin de Procesos Qumicos Empleando Ms Excel (IV) - Simulacin de Torres. Sent for review Ingeniera Qumica (Uruguay). Henao, C. A., Velsquez, J. A. (2005b). Simulacin de Procesos Qumicos Empleando Ms Excel (V) - Simulacin de Intercambiadores de Calor. Sent for review Ingeniera Qumica (Uruguay). Mathias, P. M. (2004). Applied Thermodynamics in Chemical Technology: Current Practice and Future Challenges. Fluid Phase Eq., In Press. Panagiotopoulos, A. Z., Reid, R. C. (1985). A New Mixing Rule for Cubic Equation of State for Highly Polar, Asymmetric System. Presented at the 189th American Chemical Society Meeting Miami Beach FL. April 29-Mayo 3. Piela, P. C., Epperly, T. G., Westerberg, K. M. and Westerberg, A. W. (1991). ASCEND: an Object-oriented Computer Environment for Modeling and Analysis: The modeling language. Comput. Chem. Eng., 15, 53.

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2nd Mercosur Congress on Chemical Engineering 4th Mercosur Congress on Process Systems Engineering
Prausnitz, J. M. (1999). Molecular Thermodynamics of Fluid-Phase Equilibria, 3rd Edition. Prentice-Hall, Upper Saddle River Sandler, S. I. (1999). Chemical and Engineering Thermodynamics. 3rd Edition. Jhon Wiley, New York. Seader, J. D., Kuno, M., Lin, W. J., Johnson, S. A., Unsworth, K. and Wiskin, J. W. (1990). Mapped Continuation Methods for Computing all Solutions to General Systems of Non-Linear Equations. Comput. Chem. Eng., 14, 71. Shacham, M. (1978). Solution of Steady State Reactor Models Using the Continuation Method and Feasible Starting Point. Comput. Chem. Eng., 2, 197. Snyder J., Subramanian B. 1994. Novel Reverse Flow Strategy for Ethyl benzene Dehydrogenation in a Packed-Bed Reactor. Chem Eng. Sci.. 49, 5584. Valderrama, J. O. 1990. A Generalized Patel-Teja Equation of State for Polar and Nonpolar Fluids and Mixtures. Journal of Chemical Engineering Japan. 23, 87. Vickery, D. J., Ferrari, J. J., Taylor, R. (1988). An Efficient Continuation Method for the Solution of Difficult Equilibrium Stage Separation Process Problems. Comput. Chem. Eng., 12, 99. Watson, L. T., et al. (1987). Algorithm 652, HOMOPACK: a suite of codes for globally convergent homotopy algorithms Trans. Math. Software, 13, 281 Wayburn, T. L., Seader, J. D., (1984). . Solution of Systems of Interlinked Distillation Columns by Differential HomotopyContinuation Methods. In Proceedings of the Second International Conference on Foundations of Computer-aided Process Design. CAChE. Univ. of Michigan, Ann Arbor, Mich. Wayburn, T. L., Seader, J. D., (1987). . Homotopy Continuation Methods for Computer-Aided Process Design. Computers and Chemical Engineering. Comput. Chem. Eng., 11, 7.

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