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Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field

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dc.contributor.author Mondal, Anirban
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2017-02-21T06:58:35Z
dc.date.available 2017-02-21T06:58:35Z
dc.date.issued 2014
dc.identifier.citation Mondal, A; Balasubramanian, S, Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field. Journal of Physical Chemistry B 2014, 118 (12) 3409-3422, http://dx.doi.org/10.1021/jp500296x en_US
dc.identifier.citation Journal of Physical Chemistry B en_US
dc.identifier.citation 118 en_US
dc.identifier.citation 12 en_US
dc.identifier.issn 1520-6106
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2370
dc.description Restricted Access en_US
dc.description.abstract Quantitative prediction of physical properties of room temperature ionic liquids through nonpolarizable force field based molecular dynamics simulations is a challenging task. The challenge lies in the fact that mean ion charges in the condensed phase can be less than unity due to polarization and charge transfer effects whose magnitude cannot be fully captured through quantum chemical calculations conducted in the gas phase. The present work employed the density-derived electrostatic and chemical (DDEC/c3) charge partitioning method to calculate site charges of ions using electronic charge densities obtained from periodic density functional theory (DFT) calculations of their crystalline phases. The total ion charges obtained thus range between -0.6e for chloride and -0.8e for the PF6 ion. The mean value of the ion charges obtained from DFT calculations of an ionic liquid closely matches that obtained from the corresponding crystal thus confirming the suitability of using crystal site charges in simulations of liquids. These partial charges were deployed within the well-established force field developed by Lopes et al., and consequently, parameters of its nonbonded and torsional interactions were refined to ensure that they reproduced quantum potential energy scans for ion pairs in the gas phase. The refined force field was employed in simulations of seven ionic liquids with six different anions. Nearly quantitative agreement with experimental measurements was obtained for the density, surface tension, enthalpy of vaporization, and ion diffusion coefficients. en_US
dc.description.uri http://dx.doi.org/10.1021/jp500296x en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights @American Chemical Society, 2014 en_US
dc.subject Physical Chemistry en_US
dc.subject Molecular-Dynamics Simulations en_US
dc.subject Cambridge Structural Database en_US
dc.subject Alkyl Chain-Length en_US
dc.subject Physicochemical Properties en_US
dc.subject Transport-Properties en_US
dc.subject Atomic Charges en_US
dc.subject 1-Butyl-3-Methylimidazolium Hexafluorophosphate en_US
dc.subject 1-Alkyl-3-Methylimidazolium Chloride en_US
dc.subject 1,3-Dimethylimidazolium Chloride en_US
dc.subject Differential Capacitance en_US
dc.title Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field en_US
dc.type Article en_US


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