Interfacial Properties of Double Salt Ionic Liquids: A Molecular Dynamics Study

被引：24

作者：

Garcia, Gregorio ^{[1
]}

Atilhan, Mert ^{[2
]}

Aparicio, Santiago ^{[1
]}

机构：

[1] Univ Burgos, Dept Chem, Burgos 09001, Spain

[2] Qatar Univ, Dept Chem Engn, Doha, Qatar

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 51期

关键词：

CARBON-DIOXIDE; BINARY-MIXTURES; CONFORMATIONAL ISOMERISM; CHEMICAL ABSORPTION; VAPOR INTERFACE; SURFACE-TENSION; GAS SOLUBILITY; CO2; CAPTURE; SIMULATIONS; PREDICTION;

D O I：

10.1021/acs.jpcc.5b09070

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 behavior of ionic liquids containing more than one cation or anion, double salt ionic liquids, at the interfaces with vacuum and relevant acid gases (CO2 and SO2) was studied using classic molecular dynamics simulations. The [1-butyl-3-methylimidazolium][Cl](1-x)[Tf2N](x) double salt ionic liquids were considered in which the effect of ionic molar ratio was investigated in the entire composition range. Molecular dynamics simulations using large model systems and simulation times of 200 ns allowed a detailed characterization of the structuring at the investigated interfaces, showing the possibility of tuning the interfacial behavior through the ratios of involved ions in double salt ionic liquids, which opens a new option for controlling relevant industrial processes involving ionic liquids, such as acid gas capture.

引用

页码：28405 / 28416

页数：12

共 66 条

[1] Evaluation of Gas Solubility Prediction in Ionic Liquids using COSMOthermX [J].