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Quadrupole polarization in simulations of ionic systems: Application to AgCl

Abstract:

A method which allows for the effects of dipole and quadrupole polarizations on the interparticle interactions in molecular dynamics simulations is described. Multipole induction by both Coulombic and short-range interactions is included. The validity of a description of the interactions in condensed ionic systems with pair potentials supplemented with a description of polarization effects is assessed, and the implications for reliably parameterizing such a model are discussed. The role of ca...

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Publication status:
Published

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Publisher copy:
10.1021/jp9512319

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Madden, PA More by this author
CostaCabral, BJ More by this author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY
Volume:
100
Issue:
4
Pages:
1227-1237
Publication date:
1996-01-25
DOI:
EISSN:
1541-5740
ISSN:
0022-3654
URN:
uuid:2217352c-11b3-4a54-9d31-c6e1bee29f90
Source identifiers:
60188
Local pid:
pubs:60188

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