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Templeton JA, Jones RE, Lee JW, et al. A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling. J Chem Theory Comput. 2011;7(6):1736-49doi: 10.1021/ct100727g.
Templeton, J. A., Jones, R. E., Lee, J. W., Zimmerman, J. A., & Wong, B. M. (2011). A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling. Journal of chemical theory and computation, 7(6), 1736-49. https://doi.org/10.1021/ct100727g
Templeton, Jeremy A, et al. "A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling." Journal of chemical theory and computation vol. 7,6 (2011): 1736-49. doi: https://doi.org/10.1021/ct100727g
Templeton JA, Jones RE, Lee JW, Zimmerman JA, Wong BM. A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling. J Chem Theory Comput. 2011 Jun 14;7(6):1736-49. doi: 10.1021/ct100727g. Epub 2011 May 05. PMID: 26596437.
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J Chem Theory Comput. 2011 Jun 14;7(6):1736-49. doi: 10.1021/ct100727g. Epub 2011 May 05.

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

Journal of chemical theory and computation

Jeremy A Templeton, Reese E Jones, Jonathan W Lee, Jonathan A Zimmerman, Bryan M Wong

Affiliations

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

PMID: 26596437 DOI: 10.1021/ct100727g

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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