Simulation of water clusters in vapour, alkanes and polyethylenes

被引：7

作者：

Bolton, Kim ^{[1
]}

Johansson, Erik ^{[1
]}

Jonsson, Lennart ^{[1
]}

Ahlstrom, Peter ^{[1
]}

机构：

[1] Univ Boras, Sch Engn, SE-50190 Boras, Sweden

来源：

MOLECULAR SIMULATION | 2009年 / 35卷 / 10-11期

关键词：

Gibbs Ensemble Monte Carlo; water; hydrocarbons; polyethylene; MONTE-CARLO-SIMULATION; PHASE COEXISTENCE PROPERTIES; POINT-CHARGE MODEL; MOLECULAR-DYNAMICS; ELECTRIC-FIELD; ATOMISTIC SIMULATION; SUPERCRITICAL WATER; POTENTIAL FUNCTIONS; EQUILIBRIA; TEMPERATURE;

D O I：

10.1080/08927020902787804

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Gibbs Ensemble Monte Carlo (GEMC) technique has been used to study the clustering of water in vapour, alkanes and polyethylene, where the water clusters are in equilibrium with liquid phase water. The effect of an external electric field and ionic impurities on the clustering of water in the hydrocarbons (alkanes and polyethylene) has also been studied. The simulations of water clustering in polyethylene were made more efficient by using a connectivity altering osmotic Gibbs ensemble method. It was found that trends in the size distribution of water clusters in the hydrocarbons are similar to those found in the pure vapour, but that fewer and smaller clusters are formed as the length of the hydrocarbon chain increased. Also, large external electric fields decrease the solubility of water in hydrocarbons, whereas the presence of ionic species dramatically increases the solubility.

引用

页码：888 / 896

页数：9

共 82 条

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