Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation

被引：9

作者：

Li, Qibin ^{[1
]}

Liu, Chao ^{[1
]}

Zhang, Zhi ^{[2
]}

机构：

[1] Chongqing Univ, Coll Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Minist Educ, Chongqing 400030, Peoples R China

[2] Southwest Petr Univ, State Key Lab Oil & Gas Reservoir Geol & Exploita, Chengdu 610500, Peoples R China

来源：

ASIAN JOURNAL OF CHEMISTRY | 2014年 / 26卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Solubility; Sulfur; Hydrogen sulfide; Solvation shell; Molecular dynamics simulation; CARBON-DIOXIDE; NATURAL-GAS; LIQUID-PHASE; SOUR GAS; WATER; DEPOSITION; MIXTURES;

D O I：

10.14233/ajchem.2014.15843

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel approach is presented to calculate the solubility of sulfur in hydrogen sulfide by molecular dynamics simulation. The dissolved sulfur in hydrogen sulfide is judged by the help of model of solvation shell. The tendency of simulation result matches well with the experimental data. The simulation shows that there are more element sulfur around neighbor and less sulfur locating on the solvation shell of hydrogen sulfide leads to a low solubility. An improved potential model and larger simulation system is necessary to extend this method to predict solubility of sulfur in natural gas system.

引用

页码：1041 / 1043

页数：3

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