Effects of truncating long-range interactions in aqueous ionic solution simulations

Jeffry D. Madura, Bernard Pettitt

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

The cost saving truncation of intermolecular interactions in dilute ionic simulations is studied and compared with previous analytical theory. The results from three NPT Monte Carlo simulations of Cl- in water, each with a different ClO cutoff for the intermolecular potential, are presented. We demonstrate that the disturbance of the radial distribution functions predicted by previous site-site integral equations is not a simple artifact of the use of an atom-atom switch but occurs in molecule-based truncation schemes as well when one molecule is an ion.

Original languageEnglish (US)
Pages (from-to)105-108
Number of pages4
JournalChemical Physics Letters
Volume150
Issue number1-2
DOIs
StatePublished - Sep 9 1988
Externally publishedYes

Fingerprint

Atoms
Molecules
approximation
radial distribution
Integral equations
Distribution functions
atoms
artifacts
integral equations
molecules
disturbances
cut-off
switches
simulation
distribution functions
Switches
interactions
Ions
costs
Water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Effects of truncating long-range interactions in aqueous ionic solution simulations. / Madura, Jeffry D.; Pettitt, Bernard.

In: Chemical Physics Letters, Vol. 150, No. 1-2, 09.09.1988, p. 105-108.

Research output: Contribution to journalArticle

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