Nondielectric long-range solvation of polar liquids in cubic symmetry

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Abstract

Long-range solvation properties of strongly coupled dipolar systems simulated using the Ewald and reaction field methods are assessed by using electric fluctuation formulas for a dielectric medium. Some components of the fluctuating electric multipole moments are suppressed, whereas other components are favored as the boundary of the simulation box is approached. An analysis of electrostatic interactions in a periodic cubic system suggests that these structural effects are due to the periodicity embedded in the Ewald method. Furthermore, the results obtained using the reaction field method are very similar to those obtained using the Ewald method, an effect which we attribute to the use of toroidal boundary conditions in the former case. Thus, the long-range solvation properties of polar liquids simulated using either of the two methods are nondielectric in their character. (C) 2009 American Institute of Physics. [doi:10.1063/1.3250941]

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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
  • Teoretisk kemi
Originalspråkengelska
Artikelnummer164507
TidskriftJournal of Chemical Physics
Volym131
Utgivningsnummer16
StatusPublished - 2009
PublikationskategoriForskning
Peer review utfördJa

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