Sunda, Anurag Prakash ; Mondal, Anirban ; Balasubramanian, Sundaram (2015) Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity Physical Chemistry Chemical Physics, 17 (6). pp. 4625-4633. ISSN 1463-9076
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Official URL: http://doi.org/10.1039/C4CP05353B
Related URL: http://dx.doi.org/10.1039/C4CP05353B
Abstract
A refined set of potential parameters for 1-alkyl-3-methylimidazolium based room temperature ionic liquids with anions such as acetate, dicyanamide and thiocyanate has been obtained. Site charges of ions were derived through the density-derived electrostatic and charge partitioning (DDEC/c3) method utilising periodic density functional theory calculations of these liquids. Intermolecular structure and dynamics, in particular, the collective quantities predicted by the refined force field match experimental results quantitatively.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to ResearchGate GmbH. |
| ID Code: | 129099 |
| Deposited On: | 08 Nov 2022 09:06 |
| Last Modified: | 08 Nov 2022 09:06 |
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