TY - JOUR
T1 - Coarse-grained molecular dynamic simulations of selected thermophysical properties for 1-Butyl-3-methylimidazolium hexafluorophosphate
AU - Reyes, Guillermo
AU - Segura, Hugo
AU - Mejía, Andrés
N1 - Funding Information:
This work was financed by FONDECYT, Santiago, Chile (Project 1100938 ). G.R. acknowledges the financial support from the Comisión Nacional de Investigación Científica y Tecnológica (CONICYT) of Chile for a Ph.D. studentship. This work is supported by Red Doctoral REDOC.CTA , MINEDUC project UCO1202 at U. de Concepcion.
PY - 2013/10
Y1 - 2013/10
N2 - Molecular dynamics (MD) simulations have been performed to compute bulk density, interfacial density profile, surface tension, viscosity, molecular orientation and dynamic spatial-temporal correlation properties (i.e. radial distribution function, van Hove self-correlation function) of 1-butyl-3-methylimidazolium hexafluorophosphate (or [bmim][PF6]). The coarse-grained (CG) force field proposed by Barghava et al. (B.L. Barghava, R. Devane, M.L. Klein, S. Balasubramanian, Soft Matter 3 (2007) 1395-1400.) has been used in all MD simulations for describing the molecular interactions of [bmim][PF6]. The quoted CG model is given by the sum of intramolecular (namely, non-bonded and bending interactions) and intermolecular contributions (van der Waals and electrostatic forces). According to the predicted results, the CG force field considered in this work proved to be useful in describing the ionic liquid nano-scale structure, its dynamical behavior, the interfacial properties and reasonably predicted some macroscopic thermodynamic properties, showing a quantitative agreement with respect to literature data. An overprediction has been observed and discussed in the high temperature range for some physical properties.
AB - Molecular dynamics (MD) simulations have been performed to compute bulk density, interfacial density profile, surface tension, viscosity, molecular orientation and dynamic spatial-temporal correlation properties (i.e. radial distribution function, van Hove self-correlation function) of 1-butyl-3-methylimidazolium hexafluorophosphate (or [bmim][PF6]). The coarse-grained (CG) force field proposed by Barghava et al. (B.L. Barghava, R. Devane, M.L. Klein, S. Balasubramanian, Soft Matter 3 (2007) 1395-1400.) has been used in all MD simulations for describing the molecular interactions of [bmim][PF6]. The quoted CG model is given by the sum of intramolecular (namely, non-bonded and bending interactions) and intermolecular contributions (van der Waals and electrostatic forces). According to the predicted results, the CG force field considered in this work proved to be useful in describing the ionic liquid nano-scale structure, its dynamical behavior, the interfacial properties and reasonably predicted some macroscopic thermodynamic properties, showing a quantitative agreement with respect to literature data. An overprediction has been observed and discussed in the high temperature range for some physical properties.
KW - [bmim][PF ]
KW - Coarse grained potential
KW - Ionic liquids
KW - Molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=84879829520&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2013.05.003
DO - 10.1016/j.molliq.2013.05.003
M3 - Article
AN - SCOPUS:84879829520
SN - 0167-7322
VL - 186
SP - 106
EP - 115
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
ER -