Dielectric response with short-ranged electrostatics
SJ Cox, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 19746-19752 (2020).
The dielectric nature of polar liquids underpins much of their abil-ity to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is partic-ularly pronounced under the periodic boundary conditions com-monly used in molecular simulations. In this article, the dielectric properties of a water model whose intermolecular electrostatic interactions are entirely short-ranged are investigated. This is done within the framework of local molecular-field theory (LMFT), which provides a well-controlled mean-field treatment of long -ranged electrostatics. This short-ranged model gives a remarkably good performance on a number of counts, and its apparent short-comings are readily accounted for. These results not only lend support to LMFT as an approach for understanding solvation behavior, but also are relevant to those developing interaction potentials based on local descriptions of liquid structure.
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