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|Title:||A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions|
|Publisher:||American Chemical Society|
|Citation:||Journal of Physical Chemistry B|
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.|
|Appears in Collections:||Research Articles (Balasubramanian Sundaram)|
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