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7695273 
Journal Article 
Vapour-liquid equilibria of the OPLS (Optimized Potentials for Liquid Simulations) model for binary systems of alkanes and alkanes plus alcohols 
Serbanovic, SP; Mijajlovic, ML; Radovic, IR; Djordjevic, BD; Kijevcanin, ML; Djordjevic, EM; Tasic, AZ; , 
2005 
1 
Journal of the Serbian Chemical Society
ISSN: 0352-5139
EISSN: 1820-7421 
SERBIAN CHEMICAL SOC 
BELGRADE 
70 
3 
527-539 
English 
WOS:000228758300015 
The NpT - Gibbs ensemble Monte Carlo computer simulation method was applied to predict the vapour-liquid equlibrium (VLE) behavior of the binary systems ethane + pentane at 277.55 K and 310.95 K, ethane + hexane at 298.15 K, propane + methanol at 313.15 K and propane + ethanol at 325.15 K and 425.15 K. The optimised potentials for the liquid simulating (OPLS) model were used to describe the interactions of alkanes and alcohols. The simulated VLE predictions are compared with experimental data available for the pressure and phase composition of the analyzed binary systems. The agreement between the experimental data and the simulation results is found to be generally good, although slightly better for system in which both components were nonpolar. 
Alcohols; Alkanes; Gibbs ensemble; Molecular simulation; Monte Carlo; OPLS model; Vapour-liquid equilibria