A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride

(2010) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic, Dynamic, and Structural Properties of Ionic Liquids Comprised of 1-Butyl-3-methylimidazolium Cation and Nitrate, Azide, or Dicyanamide Anions

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Group contribution methods for the prediction of thermophysical and transport properties of ionic liquids

(2009) Ramesh L. Gardas et al.   AICHE JOURNAL

Density, Viscosity, and Surface Tension of Synthesis Grade Imidazolium, Pyridinium, and Pyrrolidinium Based Room Temperature Ionic Liquids

(2009) Lara Galán Sánchez et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

(2009) Somisetti V. Sambasivarao et al.   Journal of Chemical Theory and Computation

Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties

(2009) Florian Dommert et al.   JOURNAL OF MOLECULAR LIQUIDS

Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation−Anion Binding Energy for Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions

(2009) Seiji Tsuzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular simulation of ionic liquids: current status and future opportunities

(2009) E J Maginn   JOURNAL OF PHYSICS-CONDENSED MATTER

Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk

(2009) C. Krekeler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids

(2009) Keith E. Gutowski et al.   PURE AND APPLIED CHEMISTRY

Diffusion coefficients and molar conductivities in aqueous solutions of 1-ethyl-3-methylimidazolium-based ionic liquids

(2008) Chun-Li Wong et al.   FLUID PHASE EQUILIBRIA

A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations

(2008) Florian Dommert et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature dependence of the electrical conductivity of imidazolium ionic liquids

(2008) Jan Leys et al.   JOURNAL OF CHEMICAL PHYSICS

On the computation and contribution of conductivity in molecular ionic liquids

(2008) C. Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]

(2008) Wei Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Room temperature ionic liquids containing low water concentrations—a molecular dynamics study

(2008) Andrew R. Porter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS