Significant Cation Effects in Carbon DioxideIonic Liquid Systems

被引：70

作者：

Holloczki, Oldamur ^{[1
]}

Kelemen, Zsolt ^{[2
]}

Koenczoel, Laszlo ^{[2
]}

Szieberth, Denes ^{[2
]}

Nyulaszi, Laszlo ^{[2
]}

Stark, Annegret ^{[3
]}

Kirchner, Barbara ^{[1
]}

机构：

[1] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany

[2] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, H-1111 Budapest, Hungary

[3] Univ Leipzig, Inst Tech Chem, D-04103 Leipzig, Germany

来源：

CHEMPHYSCHEM | 2013年 / 14卷 / 02期

关键词：

ab initio calculations; carbon dioxide; dispersion interactions; ionic liquids; molecular dynamics; INITIO MOLECULAR-DYNAMICS; TEMPERATURE IONIC LIQUID; DENSITY-FUNCTIONAL THEORY; AB-INITIO; 1-BUTYL-3-METHYLIMIDAZOLIUM ACETATE; 1-ETHYL-3-METHYLIMIDAZOLIUM ACETATE; ELECTRONIC-STRUCTURE; PHASE-BEHAVIOR; CO2; CAPTURE; SOLUBILITY;

D O I：

10.1002/cphc.201200970

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：

Carbon dioxideionic liquid systems are of great current interest, and significant efforts have been made lately to understand the intermolecular interactions in these systems. In general, all the experimental and theoretical studies have concluded so far that the main solutesolvent interaction takes effect through the anion, and the cation has no, or only a secondary role in solvation. In this theoretical approach it is shown that this view is unfounded, and evidence is provided that, similarly to the benzeneCO2 system, dispersion interactions are present between the solute and the cation. Therefore, this defines a novel site for tailoring solvents to tune CO2 solubility.

引用

页码：315 / 320

页数：6

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