Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2363
Title: A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids
Authors: Mondal, Anirban
Balasubramanian, Sundaram
Keywords: Thermodynamics
Chemistry
Chemical Engineering
Refined Force-Field
Physical-Properties
Molten-Salts
Physicochemical Properties
Nonperiodic Materials
Computer-Simulation
Pressure-Dependence
Shear Viscosity
Co2 Capture
1-Butyl-3-Methylimidazolium
Issue Date: 2014
Publisher: American Chemical Society
Citation: Mondal, A; Balasubramanian, S, A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids. Journal of Chemical And Engineering Data 2014, 59 (10) 3061-3068, http://dx.doi.org/10.1021/je500132u
Journal of Chemical And Engineering Data
59
10
Abstract: Transport properties of five room-temperature ionic liquids based on the 1-butyl-3-methylimidazolium cation with any of the following anions, [PF6](-), [BF4](-), [CF3SO3](-), [NTf2](-), and [NO3](-), were determined from classical molecular dynamics simulations. The force field employed fractional ion charges whose magnitude were determined using condensed phase quantum calculations. Integrals of appropriate equilibrium time correlation functions within the GreenKubo approach were employed to predict shear viscosity and electrical conductivity of these liquids. Computed shear viscosity values reproduce experimental data with remarkable accuracy. Electrical conductivity calculated for [BMIM][PF6] and [BMIM][BF4] showed impressive agreement with experiment while for [BMIM][CF3SO3] and [BMIM][NTf2] the agreement is fair. The current approach shows considerable promise in the prediction of collective transport quantities of room temperature ionic liquids from molecular simulations.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2363
ISSN: 0021-9568
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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