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

Journal Article · · Journal of Physical Chemistry. C
 [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
+ Show Author Affiliations

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.

Research Organization:
Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Grant/Contract Number:
EE0007766; AC02-05CH11231
OSTI ID:
1430649
Journal Information:
Journal of Physical Chemistry. C, Vol. 121, Issue 23; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 38 works
Citation information provided by
Web of Science

References (61)

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
  • Ramos-Sanchez, G.; Soto, F. A.; Martinez de la Hoz, J. M.
  • Journal of Electrochemical Energy Conversion and Storage, Vol. 13, Issue 3 https://doi.org/10.1115/1.4034412
journal August 2016
Li Ion Diffusion Mechanisms in Bulk Monoclinic Li 2 CO 3 Crystals from Density Functional Studies journal October 2010

Cited By (7)

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

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