On the validity of dielectric continuum models in application to solvation in molecular solvents

Anatoli Milischuk; Dmitry Matyushov

doi:10.1063/1.1531590

On the validity of dielectric continuum models in application to solvation in molecular solvents

Anatoli Milischuk, Dmitry Matyushov

Molecular Sciences, School of (SMS)

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Monte Carlo simulations of solvation of a point dipole in dipolar-quadrupolar solvents of varying dipole moment and axial quadrupole were carried out. It was found that changes in solvent quadrupole result in variations of the solvation chemical potential opposite to those predicted by dielectric solvation models for solvents of arbitrary polarity.

Original language	English (US)
Pages (from-to)	1859-1862
Number of pages	4
Journal	Journal of Chemical Physics
Volume	118
Issue number	4
DOIs	https://doi.org/10.1063/1.1531590
State	Published - Jan 22 2003

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "On the validity of dielectric continuum models in application to solvation in molecular solvents",

abstract = "Monte Carlo simulations of solvation of a point dipole in dipolar-quadrupolar solvents of varying dipole moment and axial quadrupole were carried out. It was found that changes in solvent quadrupole result in variations of the solvation chemical potential opposite to those predicted by dielectric solvation models for solvents of arbitrary polarity.",

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AU - Matyushov, Dmitry

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N2 - Monte Carlo simulations of solvation of a point dipole in dipolar-quadrupolar solvents of varying dipole moment and axial quadrupole were carried out. It was found that changes in solvent quadrupole result in variations of the solvation chemical potential opposite to those predicted by dielectric solvation models for solvents of arbitrary polarity.

AB - Monte Carlo simulations of solvation of a point dipole in dipolar-quadrupolar solvents of varying dipole moment and axial quadrupole were carried out. It was found that changes in solvent quadrupole result in variations of the solvation chemical potential opposite to those predicted by dielectric solvation models for solvents of arbitrary polarity.

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On the validity of dielectric continuum models in application to solvation in molecular solvents

Abstract

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