Vapor-phase chemical equilibrium for the hydrogenation of benzene to cyclohexane from reaction-ensemble molecular simulation

被引:15
作者
Carrero-Mantilla, J [1 ]
Llano-Restrepo, M [1 ]
机构
[1] Univ Valle, Sch Chem Engn, Cali, Colombia
关键词
chemical equilibrium; reaction ensemble; molecular simulation; benzene; hydrogen; cyclohexane;
D O I
10.1016/j.fluid.2004.02.009
中图分类号
O414.1 [热力学];
学科分类号
摘要
The reaction-ensemble Monte-Carlo (REMC) molecular simulation method was used to study the vapor-phase chemical equilibrium for the reaction of hydrogenation of benzene to cyclohexane. A one-center modified Buckingham exponential-6 (1CMBE6) effective pair potential model (that had already been used to predict thermodynamic properties and liquid-liquid equilibria of helium + hydrogen mixtures) was used for hydrogen. Six-center modified Buckingham exponential-6 (6CMBE6) effective pair potential models (that had already been used to reproduce the saturated liquid and vapor densities, vapor pressures, second virial coefficients, and critical parameters of the six-membered ring molecules), were used for benzene and cyclohexane. No binary adjustable parameters were needed to compute the unlike-pair Buckingham exponential-6 interactions in the ternary system. Simulation results were obtained for the effect of some operating variables such as temperature (from 500 to 650 K), pressure (from 1 to 30 bar), and hydrogen to benzene feed mole ratio (from 1.5:1 to 6:1) on the reaction conversion, molar composition, and mass density of the ternary system at equilibrium. These results were found to be in excellent agreement with calculations using the predictive Soave-Redlich-Kwong (PSRK) group contribution equation of state. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:181 / 193
页数:13
相关论文
共 48 条
[1]  
ABRAHAM OC, 1991, HYDROCARB PROCESS, V70, P95
[2]  
Allen M. P., 2009, Computer Simulation of Liquids
[3]  
[Anonymous], 1956, ICIS Chemical Insdustry News & Chemical Market Intelligence, Patent No. 2755317
[4]   Further validation of a set of quadrupolar potential models for ethylene and propylene from the prediction of some binary mixture vapor-liquid equilibria by Gibbs-ensemble molecular simulation [J].
Carrero-Mantilla, J ;
Llano-Restrepo, M .
MOLECULAR SIMULATION, 2003, 29 (09) :549-554
[5]   Vapor-liquid equilibria of the binary mixtures nitrogen plus methane, nitrogen plus ethane and nitrogen plus carbon dioxide, and the ternary mixture nitrogen plus methane plus ethane from Gibbs-ensemble molecular simulation [J].
Carrero-Mantilla, J ;
Llano-Restrepo, M .
FLUID PHASE EQUILIBRIA, 2003, 208 (1-2) :155-169
[6]  
*CHEMST INC, CHEMCAD VERS 5 3
[7]   Modification of PSRK mixing rules and results for vapor-liquid equilibria, enthalpy of mixing and activity coefficients at infinite dilution [J].
Chen, J ;
Fischer, K ;
Gmehling, J .
FLUID PHASE EQUILIBRIA, 2002, 200 (02) :411-429
[8]  
CRAIG RG, 1970, CHEM ENG-NEW YORK, V77, P108
[9]  
CUMMINGS PT, 1997, WORKSH FUT DIR MOL M
[10]  
Dachos N., 1997, HDB PETROLEUM REFINI, V2nd