Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

Ponce, Victor; Seminario, Jorge M.

doi:10.1149/1945-7111/ab9ccf

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

Journal Article · Fri Jun 26 00:00:00 EDT 2020 · Journal of the Electrochemical Society (Online)

DOI:https://doi.org/10.1149/1945-7111/ab9ccf· OSTI ID:1799368

^[1]; ^[2]

Texas A & M Univ., College Station, TX (United States); OSTI
Texas A & M Univ., College Station, TX (United States)

We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li₂S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of Li and S, with S–Li–S angles of ~111° and smaller ones due to the interaction between polysulfides that did not reacted totally. In addition, graphene keeps its planar shape; however, S8 changes its shape from rings to chains. Lithiated structures are more stable with lower energies, and more close-packed structures than structures with Li already inserted.

View Accepted Manuscript (DOE)

Research Organization:: Texas A & M University, College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0007766; EE0008210

OSTI ID:: 1799368

Journal Information:: Journal of the Electrochemical Society (Online), Journal Name: Journal of the Electrochemical Society (Online) Journal Issue: 10 Vol. 167; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (90)

NIST Standard Reference Simulation Website - SRD 173 Siderius, Daniel National Institute of Standards and Technology https://doi.org/10.18434/t4m88q	dataset	January 2017
Molecular electronics?science and technology Aviram, Ari Advanced Materials, Vol. 1, Issue 4 https://doi.org/10.1002/adma.19890010406	journal	January 1989
Sulfur Immobilization by “Chemical Anchor” to Suppress the Diffusion of Polysulfides in Lithium-Sulfur Batteries Zeng, Zhipeng; Liu, Xingbo Advanced Materials Interfaces, Vol. 5, Issue 4 https://doi.org/10.1002/admi.201701274	journal	December 2017
Review on Li-Sulfur Battery Systems: an Integral Perspective Rosenman, Ariel; Markevich, Elena; Salitra, Gregory Advanced Energy Materials, Vol. 5, Issue 16 https://doi.org/10.1002/aenm.201500212	journal	May 2015
Formation of Multilayer Graphene Domains with Strong Sulfur–Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium–Sulfur Battery Cathodes Perez Beltran, Saul; Balbuena, Perla B. ChemSusChem, Vol. 11, Issue 12 https://doi.org/10.1002/cssc.201702446	journal	March 2018
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Structure of Free Polyatomic Molecules Kuchitsu, K. Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-45748-7	book	January 1998
Generalized Polak-Ribi�re algorithm Khoda, K. M.; Liu, Y.; Storey, C. Journal of Optimization Theory and Applications, Vol. 75, Issue 2 https://doi.org/10.1007/BF00941472	journal	November 1992
Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+ Rodríguez-Jeangros, Nicolás; Seminario, Jorge M. Journal of Molecular Modeling, Vol. 20, Issue 3 https://doi.org/10.1007/s00894-014-2150-7	journal	February 2014
Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery Galvez-Aranda, Diego E.; Ponce, Victor; Seminario, Jorge M. Journal of Molecular Modeling, Vol. 23, Issue 4 https://doi.org/10.1007/s00894-017-3283-2	journal	March 2017
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics Jha, Swarn; Ponce, Victor; Seminario, Jorge M. Journal of Molecular Modeling, Vol. 24, Issue 10 https://doi.org/10.1007/s00894-018-3814-5	journal	September 2018
The effect of battery charge levels of Mobile phone on the amount of Electromagnetic waves emission Sajedifar, Javad; Nassiri, Parvin; Monazzam, Mohammad Reza Journal of Environmental Health Science and Engineering, Vol. 17, Issue 1 https://doi.org/10.1007/s40201-019-00336-3	journal	March 2019
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
The millimeter/sub-millimeter spectrum of the LiS radical in its 2Πi ground state Brewster, M. A.; Ziurys, L. M. Chemical Physics Letters, Vol. 349, Issue 3-4 https://doi.org/10.1016/S0009-2614(01)01202-7	journal	November 2001
Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics Nakano, Aiichiro Computer Physics Communications, Vol. 104, Issue 1-3 https://doi.org/10.1016/S0010-4655(97)00041-6	journal	August 1997
Polymer lithium cells with sulfur composites as cathode materials Wang, Jiulin; Liu, Lu; Ling, Zhijun Electrochimica Acta, Vol. 48, Issue 13, p. 1861-1867 https://doi.org/10.1016/S0013-4686(03)00258-5	journal	June 2003
Diffusion coefficient of lithium in artificial graphite, mesocarbon microbeads, and disordered carbon Guo, Hua-jun; Li, Xin-hai; Zhang, Xin-ming New Carbon Materials, Vol. 22, Issue 1 https://doi.org/10.1016/S1872-5805(07)60006-7	journal	March 2007
Durable Li-S batteries with nano-sulfur/graphite nanoplatelets composites Mukkabla, Radha; Meduri, Praveen; Deepa, Melepurath Chemical Engineering Journal, Vol. 303 https://doi.org/10.1016/j.cej.2016.05.146	journal	November 2016
Paradigms for restoration of somatosensory feedback via stimulation of the peripheral nervous system Pasluosta, Cristian; Kiele, Patrick; Stieglitz, Thomas Clinical Neurophysiology, Vol. 129, Issue 4 https://doi.org/10.1016/j.clinph.2017.12.027	journal	April 2018
Multi-level supervision and modification of artificial pancreas control system Feng, Jianyuan; Hajizadeh, Iman; Yu, Xia Computers & Chemical Engineering, Vol. 112 https://doi.org/10.1016/j.compchemeng.2018.02.002	journal	April 2018
A novel carbon-coated LiCoO2 as cathode material for lithium ion battery Cao, Q.; Zhang, H. P.; Wang, G. J. Electrochemistry Communications, Vol. 9, Issue 5 https://doi.org/10.1016/j.elecom.2007.01.017	journal	May 2007
In-situ lithiation synthesis of nano-sized lithium sulfide/graphene aerogel with covalent bond interaction for inhibiting the polysulfides shuttle of Li-S batteries Wang, Zhixuan; Xu, Chuxiong; Chen, Lu Electrochimica Acta, Vol. 312 https://doi.org/10.1016/j.electacta.2019.04.169	journal	July 2019
Advanced chemical strategies for lithium–sulfur batteries: A review Fan, Xiaojing; Sun, Wenwei; Meng, Fancheng Green Energy & Environment, Vol. 3, Issue 1 https://doi.org/10.1016/j.gee.2017.08.002	journal	January 2018
High energy batteries based on sulfur cathode Zhu, Jian; Zou, Jianli; Cheng, Hua Green Energy & Environment, Vol. 4, Issue 4 https://doi.org/10.1016/j.gee.2018.07.001	journal	October 2019
Improved vehicle-for-grid (iV4G) mode: Novel operation mode for EVs battery chargers in smart grids Monteiro, Vítor; Pinto, J. G.; Afonso, João L. International Journal of Electrical Power & Energy Systems, Vol. 110 https://doi.org/10.1016/j.ijepes.2019.03.049	journal	September 2019
Advances in Cathode Materials for High-Performance Lithium-Sulfur Batteries Dong, Chunwei; Gao, Wang; Jin, Bo iScience, Vol. 6 https://doi.org/10.1016/j.isci.2018.07.021	journal	August 2018
Grafting polymeric sulfur onto carbon nanotubes as highly-active cathode for lithium–sulfur batteries Wu, Junfeng; Ding, Siyu; Ye, Shihai Journal of Energy Chemistry, Vol. 42 https://doi.org/10.1016/j.jechem.2019.05.020	journal	March 2020
A high-performance hard carbon for Li-ion batteries and supercapacitors application Ni, Jiangfeng; Huang, Youyuan; Gao, Lijun Journal of Power Sources, Vol. 223 https://doi.org/10.1016/j.jpowsour.2012.09.047	journal	February 2013
Unravelling the role of Li2S2 in lithium–sulfur batteries: A first principles study of its energetic and electronic properties Feng, Zimin; Kim, Chisu; Vijh, Ashok Journal of Power Sources, Vol. 272 https://doi.org/10.1016/j.jpowsour.2014.07.078	journal	December 2014
Natural graphene microsheets/sulfur as Li-S battery cathode towards >99% coulombic efficiency of long cycles Zhang, Yan; Duan, Xiaoyong; Wang, Jie Journal of Power Sources, Vol. 376 https://doi.org/10.1016/j.jpowsour.2017.11.061	journal	February 2018
Porous g-C3N4 with high pyridine N/sulfur composites as the cathode for high performance lithium-sulfur battery Li, Zhenjiang; Du, Yanyan; Zhu, Kaixing Materials Letters, Vol. 213 https://doi.org/10.1016/j.matlet.2017.11.047	journal	February 2018
Aligned carbon nanotube/sulfur composite cathodes with high sulfur content for lithium–sulfur batteries Cheng, Xin-Bing; Huang, Jia-Qi; Zhang, Qiang Nano Energy, Vol. 4 https://doi.org/10.1016/j.nanoen.2013.12.013	journal	March 2014
Molecular Dynamics Simulation for All Hollingsworth, Scott A.; Dror, Ron O. Neuron, Vol. 99, Issue 6 https://doi.org/10.1016/j.neuron.2018.08.011	journal	September 2018
A multi-period MILP model for the investment and design planning of a national-level complex renewable energy supply system Han, Seulki; Kim, Jiyong Renewable Energy, Vol. 141 https://doi.org/10.1016/j.renene.2019.04.017	journal	October 2019
Understanding Conversion-Type Electrodes for Lithium Rechargeable Batteries Yu, Seung-Ho; Feng, Xinran; Zhang, Na Accounts of Chemical Research, Vol. 51, Issue 2 https://doi.org/10.1021/acs.accounts.7b00487	journal	January 2018
Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics Kumar, Narendra; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcc.6b03709	journal	July 2016
Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes Benitez, Laura; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 120, Issue 32 https://doi.org/10.1021/acs.jpcc.6b06446	journal	August 2016
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations Ponce, Victor; Galvez-Aranda, Diego E.; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 121, Issue 23 https://doi.org/10.1021/acs.jpcc.7b04190	journal	June 2017
Decomposition of Ionic Liquids at Lithium Interfaces. 1. Ab Initio Molecular Dynamics Simulations Yildirim, Handan; Haskins, Justin B.; Bauschlicher, Charles W. The Journal of Physical Chemistry C, Vol. 121, Issue 51 https://doi.org/10.1021/acs.jpcc.7b09657	journal	December 2017
Decomposition of Ionic Liquids at Lithium Interfaces. 2. Gas Phase Computations Haskins, Justin B.; Yildirim, Handan; Bauschlicher, Charles W. The Journal of Physical Chemistry C, Vol. 121, Issue 51 https://doi.org/10.1021/acs.jpcc.7b09658	journal	December 2017
Lithiation and Delithiation Processes in Lithium–Sulfur Batteries from Ab Initio Molecular Dynamics Simulations Arneson, Claire; Wawrzyniakowski, Zachary D.; Postlewaite, Jack T. The Journal of Physical Chemistry C, Vol. 122, Issue 16 https://doi.org/10.1021/acs.jpcc.8b00478	journal	April 2018
Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling Smith, Edward R.; Theodorakis, Panagiotis E.; Craster, Richard V. Langmuir, Vol. 34, Issue 42 https://doi.org/10.1021/acs.langmuir.8b00466	journal	May 2018
Promising Cell Configuration for Next-Generation Energy Storage: Li ₂ S/Graphite Battery Enabled by a Solvate Ionic Liquid Electrolyte Li, Zhe; Zhang, Shiguo; Terada, Shoshi ACS Applied Materials & Interfaces, Vol. 8, Issue 25 https://doi.org/10.1021/acsami.6b03736	journal	June 2016
Integrated Surface Functionalization of Li-Rich Cathode Materials for Li-Ion Batteries Wang, Dandan; Xu, Tinghua; Li, Yaping ACS Applied Materials & Interfaces, Vol. 10, Issue 48 https://doi.org/10.1021/acsami.8b16319	journal	October 2018
Structure-Related Electrochemistry of Sulfur-Poly(acrylonitrile) Composite Cathode Materials for Rechargeable Lithium Batteries Fanous, Jean; Wegner, Marcus; Grimminger, Jens Chemistry of Materials, Vol. 23, Issue 22 https://doi.org/10.1021/cm202467u	journal	November 2011
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Electronegativity-equalization method for the calculation of atomic charges in molecules Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S. Journal of the American Chemical Society, Vol. 108, Issue 15 https://doi.org/10.1021/ja00275a013	journal	July 1986
Natural hybrid orbitals Foster, J. P.; Weinhold, F. Journal of the American Chemical Society, Vol. 102, Issue 24 https://doi.org/10.1021/ja00544a007	journal	September 1980
Graphene Oxide as a Sulfur Immobilizer in High Performance Lithium/Sulfur Cells Ji, Liwen; Rao, Mumin; Zheng, Haimei Journal of the American Chemical Society, Vol. 133, Issue 46, p. 18522-18525 https://doi.org/10.1021/ja206955k	journal	November 2011
Graphene Oxide Nanosheet with High Proton Conductivity Karim, Mohammad Razaul; Hatakeyama, Kazuto; Matsui, Takeshi Journal of the American Chemical Society, Vol. 135, Issue 22 https://doi.org/10.1021/ja401060q	journal	May 2013
Metal–Sulfur Battery Cathodes Based on PAN–Sulfur Composites Wei, Shuya; Ma, Lin; Hendrickson, Kenville E. Journal of the American Chemical Society, Vol. 137, Issue 37 https://doi.org/10.1021/jacs.5b08113	journal	September 2015
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Graphene-Based Vibronic Devices Bellido, Edson P.; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 116, Issue 15 https://doi.org/10.1021/jp2080429	journal	April 2012
Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single-Walled Carbon Nanotubes and Hydrophilic Carbon Clusters Bobadilla, Alfredo D.; Samuel, Errol. L. G.; Tour, James M. The Journal of Physical Chemistry B, Vol. 117, Issue 1 https://doi.org/10.1021/jp305302y	journal	December 2012
Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics Bobadilla, Alfredo D.; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 117, Issue 50 https://doi.org/10.1021/jp408692p	journal	December 2013
Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube Bobadilla, Alfredo D.; Seminario, Jorge M. The Journal of Physical Chemistry C, Vol. 118, Issue 48 https://doi.org/10.1021/jp5098074	journal	November 2014
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
Nanostructured Li ₂ S–C Composites as Cathode Material for High-Energy Lithium/Sulfur Batteries Cai, Kunpeng; Song, Min-Kyu; Cairns, Elton J. Nano Letters, Vol. 12, Issue 12 https://doi.org/10.1021/nl303965a	journal	February 2012
The use of elemental sulfur as an alternative feedstock for polymeric materials Chung, Woo Jin; Griebel, Jared J.; Kim, Eui Tae Nature Chemistry, Vol. 5, Issue 6 https://doi.org/10.1038/nchem.1624	journal	April 2013
Sulphur–TiO₂ yolk–shell nanoarchitecture with internal void space for long-cycle lithium–sulphur batteries Wei Seh, Zhi; Li, Weiyang; Cha, Judy J. Nature Communications, Vol. 4, Article No. 1331 https://doi.org/10.1038/ncomms2327	journal	January 2013
A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries Ji, Xiulei; Lee, Kyu Tae; Nazar, Linda F. Nature Materials, Vol. 8, Issue 6, p. 500-506 https://doi.org/10.1038/nmat2460	journal	May 2009
Building better lithium-sulfur batteries: from LiNO3 to solid oxide catalyst Ding, Ning; Zhou, Lan; Zhou, Changwei Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep33154	journal	September 2016
Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes Leung, Kevin Physical Chemistry Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1039/C4CP04494K	journal	January 2015
Synthesis of highly electrochemically active Li ₂ S nanoparticles for lithium–sulfur-batteries Kohl, M.; Brückner, J.; Bauer, I. Journal of Materials Chemistry A, Vol. 3, Issue 31 https://doi.org/10.1039/C5TA04504E	journal	January 2015
Dendrite formation in silicon anodes of lithium-ion batteries Selis, Luis A.; Seminario, Jorge M. RSC Advances, Vol. 8, Issue 10 https://doi.org/10.1039/C7RA12690E	journal	January 2018
Cathode materials for lithium–sulfur batteries: a practical perspective Eftekhari, Ali; Kim, Dong-Won Journal of Materials Chemistry A, Vol. 5, Issue 34 https://doi.org/10.1039/C7TA00799J	journal	January 2017
Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study Selis, Luis A.; Seminario, Jorge M. RSC Advances, Vol. 9, Issue 48 https://doi.org/10.1039/C9RA05067A	journal	January 2019
Enhancement of long stability of sulfur cathode by encapsulating sulfur into micropores of carbon spheres Zhang, B.; Qin, X.; Li, G. R. Energy & Environmental Science, Vol. 3, Issue 10 https://doi.org/10.1039/c002639e	journal	January 2010
A novel pyrolyzed polyacrylonitrile-sulfur@MWCNT composite cathode material for high-rate rechargeable lithium/sulfur batteries Yin, Lichao; Wang, Jiulin; Yang, Jun Journal of Materials Chemistry, Vol. 21, Issue 19, p. 6807-6810 https://doi.org/10.1039/c1jm00047k	journal	January 2011
Recent progress and remaining challenges in sulfur-based lithium secondary batteries – a review Bresser, Dominic; Passerini, Stefano; Scrosati, Bruno Chemical Communications, Vol. 49, Issue 90 https://doi.org/10.1039/c3cc46131a	journal	January 2013
Boron-tuned bonding mechanism of Li-graphene complex for reversible hydrogen storage Liu, Chun-Sheng; Zeng, Zhi Applied Physics Letters, Vol. 96, Issue 12 https://doi.org/10.1063/1.3367773	journal	March 2010
Natural bond orbital analysis of near‐Hartree–Fock water dimer Reed, Alan E.; Weinhold, Frank The Journal of Chemical Physics, Vol. 78, Issue 6 https://doi.org/10.1063/1.445134	journal	March 1983
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H ₂ →H ₂ +H reaction Peterson, Kirk A.; Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466884	journal	May 1994
Direct electrochemical generation of supercooled sulfur microdroplets well below their melting temperature Liu, Nian; Zhou, Guangmin; Yang, Ankun Proceedings of the National Academy of Sciences, Vol. 116, Issue 3 https://doi.org/10.1073/pnas.1817286116	journal	January 2019
Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial Kalibaeva, Galina; Ferrario, Mauro; Ciccotti, Giovanni Molecular Physics, Vol. 101, Issue 6 https://doi.org/10.1080/0026897021000044025	journal	March 2003
Energy distribution function for the NVT canonical ensemble Nauchitel', V. V. Molecular Physics, Vol. 42, Issue 5 https://doi.org/10.1080/00268978100100941	journal	April 1981
A Leap-frog Algorithm for Stochastic Dynamics Van Gunsteren, W. F.; Berendsen, H. J. C. Molecular Simulation, Vol. 1, Issue 3 https://doi.org/10.1080/08927028808080941	journal	March 1988
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Generalized gradient approximation for the exchange-correlation hole of a many-electron system Perdew, John P.; Burke, Kieron; Wang, Yue Physical Review B, Vol. 54, Issue 23 https://doi.org/10.1103/PhysRevB.54.16533	journal	December 1996
Electrodeposition Kinetics in Li-S Batteries: Effects of Low Electrolyte/Sulfur Ratios and Deposition Surface Composition Fan, Frank Y.; Chiang, Yet-Ming Journal of The Electrochemical Society, Vol. 164, Issue 4 https://doi.org/10.1149/2.0051706jes	journal	January 2017
ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries Islam, Md Mahbubul; Bryantsev, Vyacheslav S.; van Duin, Adri C. T. Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.005408jes	journal	January 2014
Ab Initio Study of the Interface of the Solid-State Electrolyte Li ₉ N ₂ Cl ₃ with a Li-Metal Electrode Galvez-Aranda, Diego E.; Seminario, Jorge M. Journal of The Electrochemical Society, Vol. 166, Issue 10 https://doi.org/10.1149/2.0211910jes	journal	January 2019
Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics Galvez-Aranda, Diego E.; Seminario, Jorge M. Journal of The Electrochemical Society, Vol. 165, Issue 3 https://doi.org/10.1149/2.0991803jes	journal	January 2018
NIST Standard Reference Simulation Website - SRD 173 Siderius, Daniel National Institute of Standards and Technology https://doi.org/10.18434/T4M88Q	dataset	January 2017
Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories Farmer, Jenny; Kanwal, Fareeha; Nikulsin, Nikita Entropy, Vol. 19, Issue 12 https://doi.org/10.3390/e19120646	journal	November 2017
Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning Matsunaga, Yasuhiro; Sugita, Yuji eLife, Vol. 7 https://doi.org/10.7554/eLife.32668	journal	May 2018

Similar Records

Formation of Large Polysulfide Complexes during the Lithium-Sulfur Battery Discharge

Journal Article · Tue Dec 31 23:00:00 EST 2013 · Physical Review Applied · OSTI ID:1159442

Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries

Journal Article · Thu May 26 20:00:00 EDT 2016 · Journal of Coordination Chemistry · OSTI ID:1430275

Related Subjects

25 ENERGY STORAGE
Electrochemistry
Materials Science

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

Citation Formats

References (90)

Similar Records

Related Subjects