Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 313

The DOI matches its Crossref record; 49 of the 49 references it cites were found in a registry or an index.

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

Zhao, Wei, Leroy, Frédéric, Heggen, Berit, Zahn, Stefan, Kirchner, Barbara, Balasubramanian, Sundaram, Müller-Plathe, Florian·2009·Journal of the American Chemical Society
DOI 10.1021/ja906337p
Open this paper in CoChat — free account

Abstract

Molecular dynamics simulations with an all-atom model were carried out to study the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate, [bmim][PF(6)]. Analysis was carried out to characterize a number of structural and dynamic properties. It is found that the hydrogen bonds are weaker than expected, as indicated by their short lifetimes, which is due to the fast rotational motion of anions. Transport properties such as ion diffusion coefficients and ionic conductivity were also measured on the basis of long trajectories, and good agreement was obtained with experimental results. The phenomenon that electrical conductivity of ionic liquids deviates from the Nernst-Einstein relation was well reproduced in our work. On the basis of our analysis, we suggest that this deviation results from the correlated motion of cations and anions over time scales up to nanoseconds. In contrast, we find no evidence for long-lived ion-pairs migrating together.

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.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1021/ja906337p

Cites

49 of 49 references verified0 citation errors · 0 not checkable

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.

A few free checks a day · papers already verified open instantly · results are public

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

Cites

Metadata

Authors
Zhao, W., Leroy, F., Heggen, B., Zahn, S., Kirchner, B., Balasubramanian, S., & Müller-Plathe, F.
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
2009-10-14
Volume
131
Issue
43
Pages
15825-15833
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja906337p
OpenAlex
W2076240952
Cited by
313
References
49
FWCI
8.12
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

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.