期刊
ACCOUNTS OF CHEMICAL RESEARCH
卷 40, 期 11, 页码 1138-1145出版社
AMER CHEMICAL SOC
DOI: 10.1021/ar700065s
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/D029538/1] Funding Source: researchfish
We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion-ion and solute-solvent interactions. We find interesting local alignments of cations at the gas-liquid and solid-liquid interfaces, which give a potential drop through the surface. if the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivitv of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.
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