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A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions
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| dc.contributor.author | Mondal, Anirban
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| dc.contributor.author | Balasubramanian, Sundaram
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| dc.date.accessioned | 2016-10-17T10:53:58Z | |
| dc.date.available | 2016-10-17T10:53:58Z | |
| dc.date.issued | 2015 | |
| dc.identifier.citation | Journal of Physical Chemistry B | en_US |
| dc.identifier.citation | 119 | en_US |
| dc.identifier.citation | 34 | en_US |
| dc.identifier.citation | Mondal, A.; Balasubramanian, S., A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions. Journal of Physical Chemistry B 2015, 119 (34), 11041-11051. | en_US |
| dc.identifier.issn | 1520-6106 | |
| dc.identifier.uri | https://libjncir.jncasr.ac.in/xmlui/10572/1863 | |
| dc.description | Restricted access | en_US |
| dc.description.abstract | A refined set of potential parameters for I-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 utilizing 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. | en_US |
| dc.description.uri | http://dx.doi.org/10.1021/acs.jpcb.5b02272 | en_US |
| dc.language.iso | English | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.rights | ?American Chemical Society, 2015 | en_US |
| dc.subject | Physical Chemistry | en_US |
| dc.subject | Molecular-Dynamics Simulations | en_US |
| dc.subject | Elastic Neutron-Scattering | en_US |
| dc.subject | Force-Field | en_US |
| dc.subject | Transport-Properties | en_US |
| dc.subject | Physical-Properties | en_US |
| dc.subject | Intermolecular Dynamics | en_US |
| dc.subject | Nonperiodic Materials | en_US |
| dc.subject | Poly(Ethylene Oxide) | en_US |
| dc.subject | Molten-Salts | en_US |
| dc.subject | Co2 Capture | en_US |
| dc.title | A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions | en_US |
| dc.type | Article | en_US |
