期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 115, 期 9, 页码 2067-2074出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp1113202
关键词
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资金
- Fundacio para a Ciencia e a Tecnologia, Portugal [PTDC/QUI/66199/2006, PTDC/QUI-QUI/101794/2008]
- FCT [SFRH/BPD/43346/2008]
- Fundação para a Ciência e a Tecnologia [PTDC/QUI/66199/2006, PTDC/QUI-QUI/101794/2008] Funding Source: FCT
Several structural features of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate were analyzed in the entire concentration range using molecular dynamics simulation results. Different analysis tools developed in-house were applied to describe the size and connectivity of different water and ion aggregates as a function of the solution concentration. Four concentration ranges-x(H2O) < 0.5, 0.5 < x(H2O) < 0.8, 0.8 < x(H2O) < 0.95, and x(H2O) > 0.95-with four distinct structural regimes isolated water molecules, chain like water aggregates, bicontinuous system, and isolated ions or small ion clusters - were identified and discussed, including two different percolation limits: that of water in the ionic liquid network (around x(H2O) = 0.8) and that of the ionic liquid in water (around x(H2O) = 0.95).
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