Transport properties of the ionic liquid 1-ethyl-3-methylimidazolium chloride from equilibrium molecular dynamics simulation. The effect of temperature

Article Abstract:

The ability of a simple molecular model of an ionic liquid is analyzed to describe the behavior of some transport properties of 1-ethyl-3-methylimidazolium chloride ([emim]Cl) as a function of the temperature as well as their mutual relationships, through equilibrium molecular dynamics (MD) simulations. The simulations have reproduced the slope of the Walden plots obtained from experimental data of [emim]Cl, thereby confirming that temperature does not change appreciably the extent of ion pairing.

Electric properties, Ionization, Chlorides, Dichloropropane

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Local Density Inhomogeneities and Dynamics in supercritical water: A molecular dynamics simulation approach

Article Abstract:

An investigation on the 'Local Density Inhomogeneities and their Dynamics' in pure supercritical water is conducted using molecular dynamics atomistic simulations in the canonical ensemble (NVT-MD). The results reveal the existence of significant local density augmentation effects, which are found to be sufficiently larger in comparison to those reported for nanoassociated fluids.

Water chemistry

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Agreement between analytical theory and molecular dynamics simulation for adsorption and diffusion in crystalline nanoporous materials

Article Abstract:

The results of the analytical theories for adsorption and diffusion with molecular dynamics simulations for a specific solid-fluid contacting systems, namely, methane in Na-Y are compared. The results predicted by the theory are tested with MD simulations for the system methane in Na-Y. A very good agreement is found between the theory and simulations.

Chemistry, Analytic, Analytical chemistry

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