Transport properties of room-temperature ionic liquids from classical molecular dynamics.

Oliviero Andreussi, Nicola Marzari

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics calculations are reported. Here, in particular, bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g., system-size effects or the choice of the interaction potential, is analyzed in detail.

Original languageEnglish
Pages (from-to)44508
Number of pages1
JournalJournal of Chemical Physics
Volume137
Issue number4
DOIs
StatePublished - 28 Jul 2012

Fingerprint

Dive into the research topics of 'Transport properties of room-temperature ionic liquids from classical molecular dynamics.'. Together they form a unique fingerprint.

Cite this