What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

被引：45

作者：

Koeddermann, Thorsten ^{[1
,2
]}

Fumino, Koichi ^{[1
]}

Ludwig, Ralf ^{[1
,3
]}

Lopes, Jose N. Canongia ^{[4
]}

Padua, Agilio A. H. ^{[5
]}

机构：

[1] Univ Rostock, Inst Chem, Chem Phys Abt, D-18051 Rostock, Germany

[2] Fraunhofer Inst Schloss Birlinghoven, D-53754 St Augustin, Germany

[3] Univ Rostock, Leibniz Inst Katalyse, D-18059 Rostock, Germany

[4] Inst Super Tecn, Ctr Quim Estrutural, P-1049001 Lisbon, Portugal

[5] Univ Blaise Pascal, CNRS, Lab Thermodynam Solut & Polymeres, Clermont Ferrand, France

来源：

CHEMPHYSCHEM | 2009年 / 10卷 / 08期

关键词：

IR spectroscopy; force fields; hydrogen bonds; ionic liquids; molecular dynamics; SHEAR VISCOSITY; TEMPERATURE; WATER; VAPORIZATION; ENTHALPIES;

D O I：

10.1002/cphc.200900144

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：

[No abstract available]

引用

页码：1181 / 1186

页数：6

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