Your browser doesn't support javascript.
loading
A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling.
Templeton, Jeremy A; Jones, Reese E; Lee, Jonathan W; Zimmerman, Jonathan A; Wong, Bryan M.
Afiliación
  • Templeton JA; Thermal/Fluids Science and Engineering, ‡Mechanics of Materials Department, and §Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551-0969, United States.
  • Jones RE; Thermal/Fluids Science and Engineering, ‡Mechanics of Materials Department, and §Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551-0969, United States.
  • Lee JW; Thermal/Fluids Science and Engineering, ‡Mechanics of Materials Department, and §Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551-0969, United States.
  • Zimmerman JA; Thermal/Fluids Science and Engineering, ‡Mechanics of Materials Department, and §Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551-0969, United States.
  • Wong BM; 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 ; 7(6): 1736-49, 2011 Jun 14.
Article en En | MEDLINE | ID: mdl-26596437
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.

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2011 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2011 Tipo del documento: Article País de afiliación: Estados Unidos