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Molecular dynamics simulation of the concentration-dependent dielectric constants of aqueous nacl solutions

✍ Scribed by Jon Anderson; John Ullo; Sidney Yip

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
542 KB
Volume
152
Category
Article
ISSN
0009-2614

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✦ Synopsis

The concentration-dcpendcnt static dielectric constants of model NaCI-water solutions are calculated using molecular dynamics simulations. Water is rcpresentcd by the SPC model, modified to include intramolecular vibrations. Ion-water interactions are derived from ab imtio calculations, and the ion-ion Interactions arc described by LJ interactions plus additional Coulombic terms. Kesults for the dielectric constants have satisfactory numerical agreement with actual data and cxhiblt the diclcctric dccrement which is observed with mcreasmg solute concentration.

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