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Title: Enhanced molecular dynamics for simulating porous interphase layers in batteries.

Abstract

Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example 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 reactions 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 framework provides the mathematical and algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. In this application, the electric potential 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.

Authors:
; ; ; ;  [1]
  1. (Rice University, Houston, TX)
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE
OSTI Identifier:
972859
Report Number(s):
SAND2009-6023
TRN: US201006%%391
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; ELECTRIC BATTERIES; LAYERS; POROUS MATERIALS; CHARGE TRANSPORT; MOLECULAR DYNAMICS METHOD; SOLID ELECTROLYTES; FINITE ELEMENT METHOD; Molecular dynamics.; Batteries.

Citation Formats

Zimmerman, Jonathan A., Wong, Bryan Matthew, Jones, Reese E., Templeton, Jeremy Alan, and Lee, Jonathan. Enhanced molecular dynamics for simulating porous interphase layers in batteries.. United States: N. p., 2009. Web. doi:10.2172/972859.
Zimmerman, Jonathan A., Wong, Bryan Matthew, Jones, Reese E., Templeton, Jeremy Alan, & Lee, Jonathan. Enhanced molecular dynamics for simulating porous interphase layers in batteries.. United States. doi:10.2172/972859.
Zimmerman, Jonathan A., Wong, Bryan Matthew, Jones, Reese E., Templeton, Jeremy Alan, and Lee, Jonathan. Thu . "Enhanced molecular dynamics for simulating porous interphase layers in batteries.". United States. doi:10.2172/972859. https://www.osti.gov/servlets/purl/972859.
@article{osti_972859,
title = {Enhanced molecular dynamics for simulating porous interphase layers in batteries.},
author = {Zimmerman, Jonathan A. and Wong, Bryan Matthew and Jones, Reese E. and Templeton, Jeremy Alan and Lee, Jonathan},
abstractNote = {Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example 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 reactions 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 framework provides the mathematical and algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. In this application, the electric potential 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.},
doi = {10.2172/972859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Oct 01 00:00:00 EDT 2009},
month = {Thu Oct 01 00:00:00 EDT 2009}
}

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