Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/1863
Title: A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions
Authors: Mondal, Anirban
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Molecular-Dynamics Simulations
Elastic Neutron-Scattering
Force-Field
Transport-Properties
Physical-Properties
Intermolecular Dynamics
Nonperiodic Materials
Poly(Ethylene Oxide)
Molten-Salts
Co2 Capture
Issue Date: 2015
Publisher: American Chemical Society
Citation: Journal of Physical Chemistry B
119
34
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.
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.
Description: Restricted access
URI: http://hdl.handle.net/10572/1863
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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