Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution
Article Abstract:
Research was conducted to examine continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution. The derivation reveals the physical origin of the effects and can be easily extended to multiple charge sites. Results demonstrate that the continuum model correctly predicts that Ewald sum simulations generate solvent polarization at large distance from an ion that is smaller than the polarization of a truly infinite system.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Polarization deficiency and excess free energy of ion hydration in electric fields
Article Abstract:
Polarization deficiency and excess ion hydration free energy at an electric field E (ion hydration free energy at the field E subtracted by the ion hydration free energy at zero field) of hydrated calcium, sodium, and chloride ions is determined by Monte Carlo simulations. A primitive polarization model of electrolyte solution near charged interfaces is proposed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Convergence of molecular and macroscopic continuum description of ion hydration
Article Abstract:
The boundary between explicit molecular and macroscopic continuum dielectric descriptions of ion hydration is studied using computer simulations. The continuum model reasonably describes electrostatic potential fluctuation contributions to the hydration free energy, but fails to capture first-order potential contributions in the uncharged state.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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