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Prediction of Vapor Liquid Coexistence Data for p-Cymene Using Equation of State Methods and Monte Carlo Simulations

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Title Prediction of Vapor Liquid Coexistence Data for p-Cymene Using Equation of State Methods and Monte Carlo Simulations
 
Creator HARINI, M
ADHIKARI, J
RANI, KY
 
Subject UNITED-ATOM DESCRIPTION
PURE-COMPONENT PROPERTIES
PHASE-EQUILIBRIA
FORCE-FIELD
TRANSFERABLE POTENTIALS
ENSEMBLE
ALKANES
ETHERS
 
Description A naturally occurring aromatic organic compound, p-cymene, finds applications as reaction intermediate, solvent in production of pharmaceuticals, fragrances, and fine chemicals. The experimental vapor liquid equilibria (VLE) data p-cymene, is available at pressures up to 537.4 kPa. In this study, the thermodynamic properties of p-cymene are determined using structure property correlations combined with equations of state (EoS) and molecular simulation techniques. Two molecular simulation techniques, Gibbs ensemble Monte Carlo (GEMC) and grand canoncial transition matrix Monte Carlo (GC-TMMC) have been employed for prediction of VLE. The estimates of properties, including vapor pressures, heats of vaporization, coexistence densities, and critical properties have been compared withavailable experimental data. The thermodynamic properties predicted by molecular simulations and also that obtained from Peng-robinson (PR) and volume translated Peng-Robinson (VTPR) EoS are generally, in broad agreement with the experimental data. Furter, GEMC results for coexistence densities and saturation vapor pressures are compared with that from GC-TMMC technique.
 
Publisher AMER CHEMICAL SOC
 
Date 2014-12-29T05:44:21Z
2014-12-29T05:44:21Z
2014
 
Type Article
 
Identifier JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59(10)2987-2994
0021-9568
http://dx.doi.org/10.1021/je5001022
http://dspace.library.iitb.ac.in/jspui/handle/100/17225
 
Language English