The DOI matches its Crossref record.
Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent
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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Ionic liquids: solvent properties and organic reactivity
Chiappe, C., & Pieraccini, D. (2005) · Journal of Physical Organic Chemistry · doi:10.1002/poc.863 · Cited by 1,169
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
Doherty, B., Zhong, X., Gathiaka, S., Li, B., & Acevedo, O. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00520 · Cited by 594
Physico-chemical processes in imidazolium ionic liquids
Dupont, J., & Suarez, P. A. Z. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b602046a · Cited by 417
Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations
Wang, Y., Jiang, W., Yan, T., & Voth, G. A. (2007) · Accounts of Chemical Research · doi:10.1021/ar700160p · Cited by 331
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
- OpenAlex
- W2076472373
- Cited by
- 260
- References
- 0
- FWCI
- 6.84
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent. https://app.cochat.ai/papers/10.1021/jp021392u
- The paper
- Margulis, C. J., Stern, H. A., & Berne, B. J. (2002). Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp021392u
Data sources
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.
