Molecular Dynamics Simulations of Liquids

Homogenous mixing of ionic liquids: molecular dynamics simulations.

Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]-[C4mim][Cl] and [C4mim][PF6]-[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anio...

First-Principles Molecular Dynamics Simulations of Liquids and Solvent Effects

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Diffusion in liquids from molecular dynamics simulations | QuantumWise 2017 Documentation

Chapter 4 Molecular Dynamics Simulations Adapted from : “ Computer Simulations of Liquids ”

Structure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations

Molecular dynamics simulations have been used to study mixtures of acetone/methanol, acetonitrile/ methanol, and acetone/acetonitrile over their entire composition range. Using the effective pair potentials of the neat liquids, the simulations reproduce much of the experimental spectra presented in the previous paper @D. S. Venables, A. Chiu, and C. A. Schmuttenmaer, J. Chem. Phys. 113, 3243 ~2...