Prediction of the vapour-liquid coexistence curve of alkanols by molecular simulation
作者:
MonicaE. van Leeuwen,
期刊:
Molecular Physics
(Taylor Available online 1996)
卷期:
Volume 87,
issue 1
页码: 87-101
ISSN:0026-8976
年代: 1996
DOI:10.1080/00268979600100031
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A site-site intermolecular potential for the prediction of vapour-liquid coexistence curves for the homologous series of alkanols is tested for applicability by means of Gibbs-ensemble Monte Carlo simulations. For lower alkanols up to propanol, a literature parameter set (fitted to describe liquid densities at ambient temperature) performs quite satisfactorily. Mere extrapolation to higher alkanols, however, does not yield satisfactory results. A more sensible route to derive site parameter values for higher alkanols is found in combining parameter sets for alkanes and methanol, which are optimized for coexistence property predictions.
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