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

Ponce, Victor; Galvez-Aranda, Diego E.; Seminario, Jorge M.

doi:10.1021/acs.jpcc.7b04190

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 »« less

Authors:

Ponce, Victor ^[1]; Galvez-Aranda, Diego E. ^[2];

^[3]

Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering
Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering and Department of Electrical and Computer Engineering
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:: Fri May 19 00:00:00 EDT 2017

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:: Journal Article: 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.  doi:10.1021/acs.jpcc.7b04190.

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                    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

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                    Ponce, Victor, Galvez-Aranda, Diego E., and Seminario, Jorge M. 2017.  
        "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.

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@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},

  url          = {https://www.osti.gov/biblio/1430649},
  journal      = {Journal of Physical Chemistry. C},

  issn         = {1932-7447},

  number       = 23,

  volume       = 121,

  place        = {United States},

  year         = {Fri May 19 00:00:00 EDT 2017},

  month        = {Fri May 19 00:00:00 EDT 2017}

}

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

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Electrical Energy Storage and Intercalation Chemistry journal, June 1976

Advances in LiTiS2 cell technology journal, December 1991

Chemistry of intercalation compounds: Metal guests in chalcogenide hosts journal, January 1978

Synthesis and properties of lithium-graphite intercalation compounds journal, June 1979

Alternate synthesis and reflectivity spectrum of stage 1 lithium—graphite intercalation compound journal, January 1978

Solid-Solution Oxides for Storage-Battery Electrodes journal, January 1980

Synthesis and high rate properties of nanoparticled lithium cobalt oxides as the cathode material for lithium-ion battery journal, June 2002

Reactions of metallic Li or LiC 6 with organic solvents for lithium ion battery journal, December 2013

Dielectric Constant, Dipole Moment, and Solubility Parameters of Some Cyclic Acid Esters journal, March 2006

Dielectric properties and relaxation in ethylene carbonate and propylene carbonate journal, September 1972

Investigation of Binary Mixtures Containing 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)azanide and Ethylene Carbonate journal, December 2015

Transport Properties of LiPF[sub 6]-Based Li-Ion Battery Electrolytes journal, January 2005

LiPF6–EC–EMC electrolyte for Li-ion battery journal, April 2002

Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction journal, October 2012

Recent developments in lithium ion batteries journal, June 2001

Highly reversible Co3O4/graphene hybrid anode for lithium rechargeable batteries journal, January 2011

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Molecular Dynamics Simulations of Ion-Bombarded Graphene journal, February 2012

Graphene-Based Vibronic Devices journal, April 2012

Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single-Walled Carbon Nanotubes and Hydrophilic Carbon Clusters journal, December 2012

Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics journal, December 2013

Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube journal, November 2014

Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+ journal, February 2014

Structure and properties of deeply Li-doped polyacenic semiconductor (PAS) journal, February 1997

Ab Initio Study on Interaction and Stability of Lithium‐Doped Amorphous Carbons journal, April 1999

Computational Studies of Lithium Intercalation in Model Graphite in the Presence of Tetrahydrofuran journal, October 1998

THEORETICAL STUDY OF LiC 6 journal, December 1991

Assessment of lithium ion doping into low crystallized carbonaceous materials using molecular orbital calculations journal, July 1998

Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three journal, July 1983

Layered carbon lattices and their influence on the nature of lithium bonding in lithium intercalated carbon anodes journal, September 1999

Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures journal, January 1999

Molecular Dynamics Simulation of Li+BF4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents journal, January 1998

PACKMOL: A package for building initial configurations for molecular dynamics simulations journal, October 2009

Issues and challenges facing rechargeable lithium batteries journal, November 2001

An ab Initio CFF93 All-Atom Force Field for Polycarbonates journal, April 1994

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Generalized gradient approximation for the exchange-correlation hole of a many-electron system journal, December 1996

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal, May 1994

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal, December 1992

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics journal, July 2016

Halogen bonding and other σ-hole interactions: a perspective journal, January 2013

Halogen bonding: the σ-hole: Proceedings of “Modeling interactions in biomolecules II”, Prague, September 5th–9th, 2005 journal, August 2006

Expansion of the σ-hole concept journal, December 2008

Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts journal, May 2017

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene journal, May 2010

Empirical interatomic potential for silicon with improved elastic properties journal, November 1988

Energy distribution function for the NVT canonical ensemble journal, April 1981

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial journal, March 2003

VMD: Visual molecular dynamics journal, February 1996

Conductivity of electrolytes for rechargeable lithium batteries journal, June 1991

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling journal, August 2016

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes journal, August 2016

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries journal, November 2015

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring journal, February 2013

Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation journal, August 2016

Li Ion Diffusion Mechanisms in Bulk Monoclinic Li 2 CO 3 Crystals from Density Functional Studies journal, October 2010

Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics journal, January 2018

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces journal, January 2018

Ab Initio Study of the Interface of the Solid-State Electrolyte Li 9 N 2 Cl 3 with a Li-Metal Electrode journal, January 2019

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics journal, September 2018

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries journal, March 2018

Dendrite formation in silicon anodes of lithium-ion batteries journal, January 2018

Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes journal, January 2018

Angular distribution of electrons in multiphoton ionisation of polarised Lithium atoms
journal, September 2013

Strong-field ionization of lithium
journal, February 2011

Electrical Energy Storage and Intercalation Chemistry
journal, June 1976

Advances in LiTiS2 cell technology
journal, December 1991

Chemistry of intercalation compounds: Metal guests in chalcogenide hosts
journal, January 1978

Synthesis and properties of lithium-graphite intercalation compounds
journal, June 1979

Alternate synthesis and reflectivity spectrum of stage 1 lithium—graphite intercalation compound
journal, January 1978

Solid-Solution Oxides for Storage-Battery Electrodes
journal, January 1980

Synthesis and high rate properties of nanoparticled lithium cobalt oxides as the cathode material for lithium-ion battery
journal, June 2002

Reactions of metallic Li or LiC 6 with organic solvents for lithium ion battery
journal, December 2013

Dielectric Constant, Dipole Moment, and Solubility Parameters of Some Cyclic Acid Esters
journal, March 2006

Dielectric properties and relaxation in ethylene carbonate and propylene carbonate
journal, September 1972

Investigation of Binary Mixtures Containing 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)azanide and Ethylene Carbonate
journal, December 2015

Transport Properties of LiPF[sub 6]-Based Li-Ion Battery Electrolytes
journal, January 2005

LiPF6–EC–EMC electrolyte for Li-ion battery
journal, April 2002

Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction
journal, October 2012

Recent developments in lithium ion batteries
journal, June 2001

Highly reversible Co3O4/graphene hybrid anode for lithium rechargeable batteries
journal, January 2011

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Molecular Dynamics Simulations of Ion-Bombarded Graphene
journal, February 2012

Graphene-Based Vibronic Devices
journal, April 2012

Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single-Walled Carbon Nanotubes and Hydrophilic Carbon Clusters
journal, December 2012

Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics
journal, December 2013

Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube
journal, November 2014

Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+
journal, February 2014

Structure and properties of deeply Li-doped polyacenic semiconductor (PAS)
journal, February 1997

Ab Initio Study on Interaction and Stability of Lithium‐Doped Amorphous Carbons
journal, April 1999

Computational Studies of Lithium Intercalation in Model Graphite in the Presence of Tetrahydrofuran
journal, October 1998

THEORETICAL STUDY OF LiC ₆
journal, December 1991

Assessment of lithium ion doping into low crystallized carbonaceous materials using molecular orbital calculations
journal, July 1998

Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three
journal, July 1983

Layered carbon lattices and their influence on the nature of lithium bonding in lithium intercalated carbon anodes
journal, September 1999

Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures
journal, January 1999

Molecular Dynamics Simulation of Li⁺BF₄^- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents
journal, January 1998

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Issues and challenges facing rechargeable lithium batteries
journal, November 2001

An ab Initio CFF93 All-Atom Force Field for Polycarbonates
journal, April 1994

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H ₂ →H ₂ +H reaction
journal, May 1994

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics
journal, July 2016

Halogen bonding and other σ-hole interactions: a perspective
journal, January 2013

Halogen bonding: the σ-hole: Proceedings of “Modeling interactions in biomolecules II”, Prague, September 5th–9th, 2005
journal, August 2006

Expansion of the σ-hole concept
journal, December 2008

Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
journal, May 2017

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
journal, May 2010

Empirical interatomic potential for silicon with improved elastic properties
journal, November 1988

Energy distribution function for the NVT canonical ensemble
journal, April 1981

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial
journal, March 2003

VMD: Visual molecular dynamics
journal, February 1996

Conductivity of electrolytes for rechargeable lithium batteries
journal, June 1991

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling
journal, August 2016

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes
journal, August 2016

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
journal, November 2015

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
journal, February 2013

Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation
journal, August 2016

Li Ion Diffusion Mechanisms in Bulk Monoclinic Li ₂ CO ₃ Crystals from Density Functional Studies
journal, October 2010

Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics
journal, January 2018

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces
journal, January 2018

Ab Initio Study of the Interface of the Solid-State Electrolyte Li ₉ N ₂ Cl ₃ with a Li-Metal Electrode
journal, January 2019

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics
journal, September 2018

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
journal, March 2018

Dendrite formation in silicon anodes of lithium-ion batteries
journal, January 2018

Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes
journal, January 2018