The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Modeling Ionic Liquids Using a Systematic All-Atom Force Field
Abstract
A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation−anion.
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
Cites
Air and water stable 1-ethyl-3-methylimidazolium based ionic liquids
Wilkes, J. S., & Zaworotko, M. J. (1992) · Journal of the Chemical Society, Chemical Communications · doi:10.1039/c39920000965 · Cited by 1,883
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Pârvulescu, V. I., & Hardacre, C. (2007) · Chemical Reviews · doi:10.1021/cr050948h · Cited by 2,377
Ionic liquids and catalysis: Recent progress from knowledge to applications
Olivier-Bourbigou, H., Magna, L., & Morvan, D. (2010) · Applied Catalysis A: General · doi:10.1016/j.apcata.2009.10.008 · Cited by 1,639
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
Borodin, O. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp905220k · Cited by 667
A foundation model for atomistic materials chemistry
Batatia, I., Benner, P., Chiang, Y., Elena, A. M., Kovács, D. P., Riebesell, J., Advincula, X. R., Asta, M., Avaylon, M., Baldwin, W. J., et al. (2024) · arXiv · doi:10.48550/arxiv.2401.00096 · Cited by 604
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
Nielson, K. D., van Duin, A. C. T., Oxgaard, J., Deng, W.-Q., & Goddard, W. A. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp046244d · Cited by 454
Gutowski, K. E., & Maginn, E. J. (2008) · Journal of the American Chemical Society · doi:10.1021/ja804654b · Cited by 419
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
Köddermann, T., Paschek, D., & Ludwig, R. (2007) · ChemPhysChem · doi:10.1002/cphc.200700552 · Cited by 411
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
Zhao, W., Leroy, F., Heggen, B., Zahn, S., Kirchner, B., Balasubramanian, S., & Müller-Plathe, F. (2009) · Journal of the American Chemical Society · doi:10.1021/ja906337p · Cited by 313
Cremer, T., Kolbeck, C., Lovelock, K. R. J., Paape, N., Wölfel, R., Schulz, P. S., Wasserscheid, P., Weber, H., Thar, J., Kirchner, B., et al. (2010) · Chemistry – A European Journal · doi:10.1002/chem.201001032 · Cited by 305
Microscopic Simulations of Electrochemical Double-Layer Capacitors
Jeanmairet, G., Rotenberg, B., & Salanne, M. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00925 · Cited by 303
Screening of ionic liquids to capture CO2 by COSMO‐RS and experiments
Zhang, X., Liu, Z., & Wang, W. (2008) · AIChE Journal · doi:10.1002/aic.11573 · Cited by 294
Tsuzuki, S., Shinoda, W., Saito, H., Mikami, M., Tokuda, H., & Watanabe, M. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp811128b · Cited by 262
Electrotunable friction with ionic liquid lubricants
Bresme, F., Kornyshev, A. A., Perkin, S., & Urbakh, M. (2022) · Nature Materials · doi:10.1038/s41563-022-01273-7 · Cited by 105
Metadata
- Authors
- Canongia Lopes, J. N., Deschamps, J., & Pádua, A. A. H.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-01-16
- Volume
- 108
- Issue
- 6
- Pages
- 2038-2047
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1976828803
- Cited by
- 1,429
- References
- 1
- FWCI
- 13.36
- 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.
