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Vapor-Liquid Equilibria of Alternative Refrigerants and Their Binaries by Molecular Simulations Employing the Reaction Gibbs Ensemble Monte Carlo Method
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SYSNO ASEP 0104862 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Vapor-Liquid Equilibria of Alternative Refrigerants and Their Binaries by Molecular Simulations Employing the Reaction Gibbs Ensemble Monte Carlo Method Title Rovnováha kapalina-pára alternativních chladiv a jejich směsí pomocí molekulárních simulací užitím Monte Carlo metody v reakčním Gibbsově souboru Author(s) Budinský, R. (CZ)
Vacek, V. (CZ)
Lísal, Martin (UCHP-M) RID, ORCID, SAISource Title Fluid Phase Equilibria. - : Elsevier - ISSN 0378-3812
222-223, - (2004), s. 213-220Number of pages 8 s. Language eng - English Country NL - Netherlands Keywords refrigerant ; simulation ; phase equilibria Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA4072301 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4072921 - UCHP-M Annotation Alternative refrigerants HFC125 (CHF2CF3) and HFC 134a (CF3CH2F) are modeled as a dipolar two-center LennardůJones fluid and alternative refrigerant HFC32 (CH2F2) is modeled as a dipolar LennardůJones fluid. We calculate vaporůliquid equilibria of these refrigerants by GibbsůDuhem integration and vaporůliquid equilibria of two binaries (HFC 125 + HFC 134a and HFC 134a + HFC 32) by the reaction Gibbs ensemble Monte Carlo method. Potential parameters of the model are fitted to the critical temperature and vaporůliquid equilibrium data. The predictions are very good, and of comparable accuracy to those obtained using the Wilson and the UNIFAC thermodynamic-based approaches, even though such approaches use experimental mixture information. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2005
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