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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Published on: December 4, 2017

Coarse-graining in interaction space: a systematic approach for replacing long-range electrostatics with short-range

Sergei Izvekov¹, Jessica M J Swanson, Gregory A Voth

¹Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, USA.

The Journal of Physical Chemistry. B

|March 28, 2008

Summary

Researchers developed a novel short-range effective potential for electrostatic interactions using coarse-graining in interaction space. This method accurately models condensed-phase systems, offering an efficient alternative to traditional electrostatics calculations.

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Area of Science:

Computational Chemistry and Physics
Materials Science
Statistical Mechanics

Background:

Accurately modeling long-range electrostatic interactions in condensed phases is computationally demanding.
Existing methods often rely on gas-phase interactions or predefined functional forms for empirical potentials.
Homogeneously disordered systems present unique challenges for electrostatic modeling.

Purpose of the Study:

To develop a novel, short-range effective potential for electrostatic interactions in condensed phases.
To overcome limitations of traditional coarse-graining and electrostatic calculation methods.
To create a transferable and accurate potential for diverse condensed-phase systems.

Main Methods:

A new coarse-graining approach in interaction space was employed.
Force-matching (FM) was used to map accurate long-range atomistic potentials onto a short-range effective potential.
Condensed-phase atomistic interactions were utilized to define general pair potentials on distance meshes.

Main Results:

The developed short-range effective potential (approx. 10 Å) accurately reproduces structural, dynamical, and thermodynamic properties of liquid water, ions in water, and hydrophobes in water.
The potential demonstrated transferability to a non-aqueous molten salt system.
Unprecedented accuracy was achieved in modeling these condensed-phase systems.

Conclusions:

The novel coarse-graining approach in interaction space provides an accurate and efficient method for modeling electrostatic interactions.
This effective potential offers a promising alternative to computationally expensive Ewald-based methods for long-range electrostatics.
Further development of these effective potentials could significantly advance simulations of complex condensed-phase systems.