Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids

  • Brooks C
  • Pettitt B
  • Karplus M
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Abstract

The effects of Coulomb potential truncation schemes used in computer
simulations of ionic and polar fluids are examined by use of integral
equation techniques. A renormalized HNC type equation capable of
describing both ionic and polar molecular fluids with truncated interactions
is derived and applied to several model systems of interest. Good
agreement is found between the integral equation results and Monte
Carlo simulations of the same potential for dilute solutions of ions
in a dielectric continuum. Very large effects on the distribution
functions result from truncation of the electrostatic interaction
in dilute systems. Even in comparatively dense systems, unrealistic
pair correlations near the cutoff distance result from some of the
proposed truncation schemes. The effect of Coulomb potential truncation
for a molecular model of pure water is also studied. Significant
errors appear in the second neighbor region for commonly used truncation
schemes; a simple switching function that zeros the potential and
its first derivative yields results closest to the Coulomb potential
without truncation.

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Authors

  • Charles L. Brooks

  • B. Montgomery Pettitt

  • Martin Karplus

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