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Nondielectric long-range solvation of polar liquids in cubic symmetry

J. Chem. Phys. 131, 164507 (2009); doi:10.1063/1.3250941

Published 28 October 2009

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Joakim Stenhammar,1 Per Linse,1 and Gunnar Karlström2
1Division of Physical Chemistry, Center for Chemistry and Chemical Engineering, Lund University, P.O. Box 124, S-221 00 Lund, Sweden
2Division of Theoretical Chemistry, Center for Chemistry and Chemical Engineering, Lund University, P.O. Box 124, S-221 00 Lund, Sweden
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. ©2009 American Institute of Physics
History: Received 4 August 2009; accepted 29 September 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164507/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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