期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 120, 期 9, 页码 2362-2371出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b11070
关键词
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资金
- MSMT [20/2015]
- COST action EXIL [CM1206-30667]
- Projects of Large Infrastructure for Research, Development, and Innovations [LM2010005]
- CERIT-SC under the program Centre CERIT Scientific Cloud part of the Operational Program Research and Development for Innovations [CZ.1.05/3.2.00/08.0144]
This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required.
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