Journal article
Computer simulation of a "green chemistry" room-temperature ionic solvent
Journal of Physical Chemistry B, Vol.106(46), pp.12017-12021
2002
DOI: 10.1021/jp021392u
Abstract
In the interests of making chemistry more environmentally friendly, room-temperature ionic liquids are currently being investigated as alternative solvents in industry and academia. In this paper, we present molecular dynamics simulations of 1-buthyl-3 methylimidazolium hexafluorophosphate ([bmim][PF6]). We compute radial distribution functions, average density, and mean-square displacements for the individual ions. With this information, diffusion coefficients are calculated and conductivities are estimated using the Nernst−Einstein relation. The time history of the mean-square displacement of the ions appears to indicate that the system exhibits complex dynamics with at least two different time scales for diffusion. We model this behavior using a generalized Langevin approach. Results compare well with experimental data reported in the literature.
Details
- Title: Subtitle
- Computer simulation of a "green chemistry" room-temperature ionic solvent
- Creators
- C. J MargulisH. A SternB. J Berne
- Resource Type
- Journal article
- Publication Details
- Journal of Physical Chemistry B, Vol.106(46), pp.12017-12021
- DOI
- 10.1021/jp021392u
- ISSN
- 1089-5647
- eISSN
- 1520-5207
- Language
- English
- Date published
- 2002
- Academic Unit
- Chemistry
- Record Identifier
- 9983985858902771
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