Model Dependence of the Electrostatic Response to a Molecular-Sized Ion in Water

The effective interaction between macroanions immersed in an electrolyte solution was calculated using an integral equation theory of liquids to study the solvent granularity effect on the effective attraction mediated by cations. Explicit and implicit solvent models were examined. The effective attraction for the explicit solvent model was found to be stronger than that for the implicit solvent model. This solvent effect was remarkably enhanced only when the effective attraction between macroanions was strong; this means that the solvent effect is not a usual excluded volume effect. The intensification mechanism of the attraction by the solvent granularity is analyzed in the present study, and an indirect mechanism is proposed.

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Phase Diagram of a Lennard-Jones System by Molecular Dynamics Simulations

Kataoka

Yamada

2014

J. Comput. Chem. Jpn.

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the phase diagram of a Lennard-Jones system was estimated using conventional NPT molecular dynamics (md)simulations. The standard cyclic boundaries were assumed. An elongated unit cell with both solid and fluid sections was found to be suitable as a model during the NPT md simulations when calculating both the melting and vapor pressure curves. this unit cell contained 1000 molecules, of which, in the initial state, half were assigned to an FCC structure while the remainder had a density close to that of the critical state. the results of these simulations were compared with those of phase-1/phase-2 coexistence simulations and also with reported experimental data. the triple point was obtained by NVE MD calculations based on a unit cell containing both solid and gaseous sections, while the critical point was estimated by NVE md using an elongated unit cell with a density near the critical value. Sublimation pressure was calculated by NVT md with a unit cell again containing both solid and gaseous sections.

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Model Dependence of the Electrostatic Response to a Molecular-Sized Ion in Water

Cited by 3 publications

References 39 publications

Choice of the center of water molecules in calculations of partial molar volume of single ions immersed in water: A molecular simulation study

Choice of the center of water molecules in calculations of partial molar volume of single ions immersed in water: A molecular simulation study

Solvent effect for an effective attraction between like-charged macroions immersed in an electrolyte solution: The intensification mechanism of the effective attraction caused by the translational motion of solvent particles

Phase Diagram of a Lennard-Jones System by Molecular Dynamics Simulations

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