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Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids
Abstract
Atomistic simulations have emerged in recent years as an important compliment to experiment for understanding how the properties of ionic liquids are controlled by their underlying chemical structure. The ability to obtain reliable thermodynamic and transport properties from a simulation depends both on the quality of the force field and on the use of a proper simulation method. Properties such as densities and heat capacities may be obtained readily using standard techniques. With more effort and advanced simulation methods, solid-liquid and vapor-liquid phase equilibria may also be determined. Transport properties can also be computed, but the notoriously slow dynamics of many ionic liquid systems means that great care must be taken to ensure that the simulations are accurate.
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Citations
Cited by
Structure and Nanostructure in Ionic Liquids
Hayes, R., Warr, G. G., & Atkin, R. (2015) · Chemical Reviews · doi:10.1021/cr500411q · Cited by 2,293
State-of-the-Art of CO2Capture with Ionic Liquids
Ramdin, M., de Loos, T. W., & Vlugt, T. J. H. (2012) · Industrial & Engineering Chemistry Research · doi:10.1021/ie3003705 · Cited by 1,073
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
Zhang, S., Zhang, J., Zhang, Y., & Deng, Y. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00509 · Cited by 659
Chemically Tunable Ionic Liquids with Aprotic Heterocyclic Anion (AHA) for CO2 Capture
Seo, S., Quiroz-Guzman, M., DeSilva, M. A., Lee, T. B., Huang, Y., Goodrich, B. F., Schneider, W. F., & Brennecke, J. F. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp502279w · Cited by 265
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
Modelling cellulose solubilities in ionic liquids using COSMO-RS
Kahlen, J., Masuch, K., & Leonhard, K. (2010) · Green Chemistry · doi:10.1039/c0gc00200c · Cited by 130
Metadata
- Authors
- Maginn, E. J.
- Venue
- Accounts of Chemical Research
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-10-23
- Volume
- 40
- Issue
- 11
- Pages
- 1200-1207
- ISSN
- 0001-4842 (ISSN-L)
- 1520-4898
- OpenAlex
- W2035943359
- Cited by
- 245
- References
- 0
- FWCI
- 7.41
- Type
- journal article
- Language
- en
- Open access
- closed
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