Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations

被引：251

作者：

Shah, JK ^{[1
]}

Brennecke, JF ^{[1
]}

Maginn, EJ ^{[1
]}

机构：

[1] Univ Notre Dame, Dept Chem Engn, Notre Dame, IN 46556 USA

来源：

GREEN CHEMISTRY | 2002年 / 4卷 / 02期

关键词：

D O I：

10.1039/b110725a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report results from the first molecular simulation study of 1-n-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6], a widely studied ionic liquid. Monte Carlo simulation are carried out in the isothermal-isobaric (NPT) ensemble to calculate the molar volume, cohesive energy density, isothermal compressibility, cubic expansion coefficient and liquid structure as a function of temperature and pressure. A unit atom forcefield is developed using a combination of ab initio calculation and literature parameter values. Calculated molar volumes are within 5% of experimental values, and a reasonable agreement is obtained between calculated and experimental values of the isothermal compressibility and cubic expansion coefficient. PF6 anions are found to preferentially cluster in two favorable regions near the cation.

引用

页码：112 / 118

页数：7

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