Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation

R. Ishizuka, Norio Yoshida

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In this article, we propose an efficient algorithm for solving six-dimensional molecular Ornstein-Zernike (MOZ) equation. In this algorithm, the modified direct inversion in iterative subspace, which is known as the fast convergent method for solving the integral equation theory of liquids, is adopted. This method is found to be effective for the convergence of the MOZ equation with a simple initial guess. For the accurate averaging of the correlation functions over the molecular orientations, we use the Lebedev-Laikov quadrature. The appropriate number of grid points for the quadrature is decided by the analysis of the dielectric constant. We also analyze the excess chemical potential of aqueous ions and compare the results of the MOZ with those of the reference interaction site model.

Original languageEnglish
Article number114106
JournalJournal of Chemical Physics
Volume136
Issue number11
DOIs
Publication statusPublished - Mar 21 2012

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quadratures
Molecular orientation
Chemical potential
Integral equations
integral equations
Permittivity
grids
Ions
permittivity
inversions
Liquids
liquids
ions
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation. / Ishizuka, R.; Yoshida, Norio.

In: Journal of Chemical Physics, Vol. 136, No. 11, 114106, 21.03.2012.

Research output: Contribution to journalArticle

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