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Cited by 260

The DOI matches its Crossref record; 21 of the 21 references it cites were found in a registry or an index.

Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent

Margulis, C. J., Stern, H. A., Berne, B. J.·2002·The Journal of Physical Chemistry B
DOI 10.1021/jp021392u
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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][PF 6 ]). 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.

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Metadata

Authors
Margulis, C. J., Stern, H. A., & Berne, B. J.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2002-10-26
Volume
106
Issue
46
Pages
12017-12021
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp021392u
OpenAlex
W2076472373
Cited by
260
References
21
FWCI
6.84
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.