Empirical description and prediction of ionic liquids' properties with augmented volume-based thermodynamics

被引：31

作者：

Beichel, Witali ^{[1
,2
]}

Preiss, Ulrich P. ^{[3
]}

Verevkin, Sergey P. ^{[4
]}

Koslowski, Thorsten ^{[5
]}

Krossing, Ingo ^{[1
,2
]}

机构：

[1] Univ Freiburg, FMF, D-79104 Freiburg, Germany

[2] Univ Freiburg, Inst Anorgan & Ananlyt Chemie, D-79104 Freiburg, Germany

[3] ICAMS, D-44780 Bochum, Germany

[4] Univ Rostock, Dept Phys Chem, D-18059 Rostock, Germany

[5] Univ Freiburg, Inst Phys Chemie, D-79104 Freiburg, Germany

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2014年 / 192卷

关键词：

Ionic liquids; Prediction of properties; Augmented volume-based thermodynamics; PHASE-TRANSITION THERMODYNAMICS; IN-SILICO PREDICTION; MELTING-POINTS; PHYSICAL-PROPERTIES; LATTICE ENERGIES; TEMPERATURE; ENTROPY; DENSITIES; CATALYSIS; SOLVENTS;

D O I：

10.1016/j.molliq.2013.07.006

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 "augmented volume-based thermodynamics" (aVBT) approach was successfully applied to the description and prediction of ionic liquids' properties in the context of "computer-aided synthesis". It is based on a combination of quantum chemical calculations and empirical relationships. The main descriptor of VBT is the molecular volume. Volume and surface are property determining quantities for which no experimental input is required. Upon inclusion of DFT calculated properties of the individual ions as an augmentation, the quality and scope can be greatly widened. This article summarizes our achievements within this field during the last six years as part of the DFG priority program SPP 1191. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：3 / 8

页数：6

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