The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
Abstract
The transport properties and solvation dynamics of model 1,3-dialkylimidazolium chloride melt at 425K is studied using molecular-dynamics simulations. Long trajectories of a large system have been generated and quantities such as the self-diffusion coefficient of ions, shear viscosity, and ionic conductivity have been calculated. Interestingly, the diffusion of the heavier cation is found to be faster than the anion, in agreement with experiment. The interaction model is found to predict a higher viscosity and lower electrical conductivity compared to experimental estimates. Analysis of the latter calculations points to correlated ion motions in this melt. The solvation time correlation function for dipolar and ionic probes studied using equilibrium simulations exhibits three time components, which include an ultrafast (subpicosecond) part as well as one with a time constant of around 150ps. The ultrafast solvent relaxation is ascribed to the rattling of anions in their cage, while the slow component could be related to the reorientation of the cations as well as to ion diffusion.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Influence of chloride, water, and organic solvents on the physical properties of ionic liquids
Seddon, K. R., Stark, A., & Torres, M.-J. (2000) · Pure and Applied Chemistry · doi:10.1351/pac200072122275 · Cited by 2,293
Cited by
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
Castner, E. W., & Wishart, J. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3373178 · Cited by 398
Metadata
- Authors
- Bhargava, B. L., & Balasubramanian, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-10-08
- Volume
- 123
- Issue
- 14
- Pages
- 144505-144505
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2019657774
- Cited by
- 169
- References
- 2
- FWCI
- 6.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bhargava, B. L., & Balasubramanian, S. (2005). Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride. The Journal of Chemical Physics. https://doi.org/10.1063/1.2041487
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