Alkyl chain size effects on liquid phase properties of 1-alkyl-3-methylimidazolium tetrachloroaluminate ionic liquids--a microscopic point of view from computational chemistry.

Abstract

Microscopic insights for effects of the alkyl chain length on macroscopic physical properties of 1-alkyl-3-methylimidazolium ionic liquids are provided from molecular dynamics computer simulation and quantum mechanical calculations. In particular, the liquid densities, internal energies, and hydrogen bonding behavior of the ions were studied. The effect of… (More)
DOI: 10.1021/jp9014146

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