Enhanced molecular dynamics for simulating porous interphase layers in batteries. Page: 3 of 40
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Printed October 2009
Enhanced Molecular Dynamics for Simulating Porous
Interphase Layers in Batteries
Jeremy A. Templeton, Reese E. Jones,
Bryan M. Wong, Jonathan A. Zimmerman
Sandia National Laboratories, P.O. Box 969
Livermore, CA 94550-0969
Rice University, PO Box 1892
Houston TX 77251-1892
Understanding charge transport processes at a molecular level using computational tech-
niques is currently hindered by a lack of appropriate models for incorporating anistropic
electric fields in molecular dynamics (MD) simulations. An important technological ex-
ample is ion transport through solid-electrolyte interphase (SEI) layers that form in many
common types of batteries. These layers regulate the rate at which electro-chemical reac-
tions occur, affecting power, safety, and reliability. In this work, we develop a model for
incorporating electric fields in MD using an atomistic-to-continuum framework. This frame-
work provides the mathematical and algorithmic infrastructure to couple finite element (FE)
representations of continuous data with atomic data. In this application, the electric po-
tential is represented on a FE mesh and is calculated from 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 propagates to each
atom through modified forces. The method is verified using simulations where analytical
or theoretical solutions are known. Calculations of salt water solutions in complex domains
are performed to understand how ions are attracted to charged surfaces in the presence of
electric fields and interfering media.
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Zimmerman, Jonathan A.; Wong, Bryan Matthew; Jones, Reese E.; Templeton, Jeremy Alan & Lee, Jonathan (Rice University, Houston, TX). Enhanced molecular dynamics for simulating porous interphase layers in batteries., report, October 1, 2009; United States. (digital.library.unt.edu/ark:/67531/metadc930221/m1/3/: accessed November 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.