首页   按字顺浏览 期刊浏览 卷期浏览 Prediction of the vapour-liquid coexistence curve of alkanols by molecular simulation
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.

 

点击下载:  PDF (888KB)



返 回