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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.
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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
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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
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
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