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A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling

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Jeremy A. Templeton*†, Reese E. Jones‡, Jonathan W. Lee†, Jonathan A. Zimmerman‡, and Bryan M. Wong§

^†Thermal/Fluids Science and Engineering, ^‡Mechanics of Materials Department, and ^§Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551-0969, United States

J. Chem. Theory Comput., 2011, 7 (6), pp 1736–1749

DOI: 10.1021/ct100727g

Publication Date (Web): May 5, 2011

E-mail: jatempl@sandia.gov.

Author Present Address

Rice University, Department of Mechanical Engineering and Materials Science, Houston, Texas, United States.

Abstract

Understanding charge transport processes at a molecular level is currently hindered by a lack of appropriate models for incorporating nonperiodic, anisotropic electric fields in molecular dynamics (MD) simulations. In this work, we develop a model for including electric fields in MD using an atomistic-to-continuum framework. This framework provides the mathematical and the algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. Our model represents the electric potential on a FE mesh satisfying a Poisson equation with source terms determined by the distribution of the atomic charges. Boundary conditions can be imposed naturally using the FE description of the potential, which then propagate to each atom through modified forces. The method is verified using simulations where analytical solutions are known or comparisons can be made to existing techniques. In addition, a calculation of a salt water solution in a silicon nanochannel is performed to demonstrate the method in a target scientific application in which ions are attracted to charged surfaces in the presence of electric fields and interfering media.

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