Accurate Vapour-Liquid Equilibrium Calculations for Complex Systems Using the Reaction Gibbs Ensemble Monte Carlo Simulation Method.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F01%3A27013101" target="_blank" >RIV/67985858:_____/01:27013101 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Accurate Vapour-Liquid Equilibrium Calculations for Complex Systems Using the Reaction Gibbs Ensemble Monte Carlo Simulation Method.
Original language description
The reaction Gibbs ensemble Monte Carlo computer simulation method is used to predict the vapourůliquid equilibrium (VLE) behaviour of binary mixtures involving water, methanol, ethanol, carbon dioxide, and ethane. The substances are modelled as multi-site LennardůJones plus Coulombic potentials with standard mixing rules for unlike site interactions. No adjustable binary-interaction parameters and no mixture experimental properties are used in the calculations; only readily-available pure-component vapour-pressure data are required. The simulated VLE predictions are compared with experimental results and with those of two typical semi-empirical macroscopic-level approaches. The agreement of the simulation results with the experimental data is generally good and also comparable with and in some cases better than those of the macroscopic-level empirical approaches.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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