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Title: Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

Abstract

In this work, molecular dynamics simulations were performed of the initial charging of a Li-ion nanobattery with a graphite anode and lithium hexaflourphosphate (LiPF6) salt dissolved in ethylene carbonate (CO3C2H4) solvent as the electrolyte solution. The charging was achieved through the application of external electric fields simulating voltage sources. A variety of force fields were combined to simulate the materials of the nanobattery, including the solid electrolyte interphase, metal collectors, and insulator cover. Some of the force field parameters were estimated using ab initio methods and others were taken from the literature. We studied the behavior of Li-ions traveling from cathode to anode through electrolyte solutions of concentrations 1.15 and 3.36 M. Time-dependent variables such as energy, temperature, volume, polarization, and mean square displacement are reported; a few of these variables, as well as others such as current, resistance, current density, conductivity, and resistivity are reported as a function of the external field and charging voltage. A solid electrolyte interphase (SEI) layer was also added to the model to study the mechanism behind the diffusion of the Li-ions through the SEI. As the battery is charged, the depletion of Li atoms in the cathode and their accumulation in the anodemore » follow a linear increase of the polarizability in the solvent, until reaching a saturation point after which the charging of the battery stops, i.e., the energy provided by the external source decays to very low levels. Lastly, the nanobattery model containing the most common materials of a commercial lithium-ion battery is very useful to determine atomistic information that is difficult or too expensive to obtain experimentally; available data shows consistency with our results.« less

Authors:
 [1];  [2]; ORCiD logo [3]
  1. Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering
  2. Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering and Department of Electrical and Computer Engineering
  3. Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering, Department of Electrical and Computer Engineering and Department of Materials Science and Engineering
Publication Date:
Research Org.:
Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
OSTI Identifier:
1430649
Grant/Contract Number:  
EE0007766; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 23; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ponce, Victor, Galvez-Aranda, Diego E., and Seminario, Jorge M.. Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations. United States: N. p., 2017. Web. https://doi.org/10.1021/acs.jpcc.7b04190.
Ponce, Victor, Galvez-Aranda, Diego E., & Seminario, Jorge M.. Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations. United States. https://doi.org/10.1021/acs.jpcc.7b04190
Ponce, Victor, Galvez-Aranda, Diego E., and Seminario, Jorge M.. Fri . "Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations". United States. https://doi.org/10.1021/acs.jpcc.7b04190. https://www.osti.gov/servlets/purl/1430649.
@article{osti_1430649,
title = {Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations},
author = {Ponce, Victor and Galvez-Aranda, Diego E. and Seminario, Jorge M.},
abstractNote = {In this work, molecular dynamics simulations were performed of the initial charging of a Li-ion nanobattery with a graphite anode and lithium hexaflourphosphate (LiPF6) salt dissolved in ethylene carbonate (CO3C2H4) solvent as the electrolyte solution. The charging was achieved through the application of external electric fields simulating voltage sources. A variety of force fields were combined to simulate the materials of the nanobattery, including the solid electrolyte interphase, metal collectors, and insulator cover. Some of the force field parameters were estimated using ab initio methods and others were taken from the literature. We studied the behavior of Li-ions traveling from cathode to anode through electrolyte solutions of concentrations 1.15 and 3.36 M. Time-dependent variables such as energy, temperature, volume, polarization, and mean square displacement are reported; a few of these variables, as well as others such as current, resistance, current density, conductivity, and resistivity are reported as a function of the external field and charging voltage. A solid electrolyte interphase (SEI) layer was also added to the model to study the mechanism behind the diffusion of the Li-ions through the SEI. As the battery is charged, the depletion of Li atoms in the cathode and their accumulation in the anode follow a linear increase of the polarizability in the solvent, until reaching a saturation point after which the charging of the battery stops, i.e., the energy provided by the external source decays to very low levels. Lastly, the nanobattery model containing the most common materials of a commercial lithium-ion battery is very useful to determine atomistic information that is difficult or too expensive to obtain experimentally; available data shows consistency with our results.},
doi = {10.1021/acs.jpcc.7b04190},
journal = {Journal of Physical Chemistry. C},
number = 23,
volume = 121,
place = {United States},
year = {2017},
month = {5}
}

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