Investigation on the thermal runaway mechanism of electrolyte in lithium-ion batteries via ReaxFF molecular dynamics

被引:2
作者
Guo, Guanlun [1 ]
Wang, Zhaoxin [1 ]
Wu, Sheng [2 ]
Ju, Hongling [1 ]
机构
[1] Wuhan Univ Technol, Hubei Key Lab Adv Technol Automot Components, Wuhan 430070, Peoples R China
[2] Jianghan Univ, Wuhan 430056, Peoples R China
关键词
Lithium-ion batteries; Organic electrolyte; ReaxFF MD; Thermal runaway; Reaction pathway; REACTIVE FORCE-FIELD; PYROLYSIS; CARBONATE; SIMULATION; ADDITIVES; SOLVENTS; ANODES;
D O I
10.1016/j.ijhydene.2024.07.409
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Lithium-ion batteries have the advantages of high energy density and high cycle times, and have been widely used in portable electronic devices, electric vehicles, and large-scale energy storage. However, lithium-ion batteries are prone to thermal runaway. Subsequently, electrolyte decomposition and combustion occur, leading to an increase in battery temperature and even causing fires or explosions. In order to explore the reaction mechanism of thermal runaway in lithium-ion battery electrolytes, the volatile and combustible organic solvents are selected as the research object. Three different organic solvents were established, namely pure ethylene carbonate (C3H4O3) 3 H 4 O 3 ) solvent and its mixture with dimethyl carbonate (C3H6O3) 3 H 6 O 3 ) and diethyl carbonate (C5H10O3), 5 H 10 O 3 ), respectively. The effect of heating on the thermal runaway of organic solvents was studied using reactive force field molecular dynamics (ReaxFF MD). All three organic solvents will produce a large amount of CH2 2 free groups and flammable organic substances such as C2H4 2 H 4 during pyrolysis, which is the main reason for thermal runaway of lithium-ion batteries. The research results may contribute to preventing and suppressing thermal runaway in lithium-ion batteries.
引用
收藏
页码:979 / 985
页数:7
相关论文
共 40 条
  • [1] Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
    Aktulga, H. M.
    Fogarty, J. C.
    Pandit, S. A.
    Grama, A. Y.
    [J]. PARALLEL COMPUTING, 2012, 38 (4-5) : 245 - 259
  • [2] Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions
    Alzate-Vargas, Lorena
    Blau, Samuel M.
    Spotte-Smith, Evan Walter Clark
    Allu, Srikanth
    Persson, Kristin A.
    Fattebert, Jean-Luc
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (34) : 18588 - 18596
  • [3] Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
    Bedrov, Dmitry
    Smith, Grant D.
    van Duin, Adri C. T.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (11) : 2978 - 2985
  • [4] High capacity conversion anodes in Li-ion batteries: A review
    Bhatt, Mahesh Datt
    Lee, Jin Yong
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 44 (21) : 10852 - 10905
  • [5] ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
    Chenoweth, Kimberly
    van Duin, Adri C. T.
    Goddard, William A., III
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05) : 1040 - 1053
  • [6] ReaxFFMgH reactive force field for magnesium hydride systems
    Cheung, S
    Deng, WQ
    van Duin, ACT
    Goddard, WA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (05) : 851 - 859
  • [7] Reduction mechanisms of additives on Si anodes of Li-ion batteries
    de la Hoz, Julibeth M. Martinez
    Balbuena, Perla B.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (32) : 17091 - 17098
  • [8] Thermal runaway mechanism of lithium ion battery for electric vehicles: A review
    Feng, Xuning
    Ouyang, Minggao
    Liu, Xiang
    Lu, Languang
    Xia, Yong
    He, Xiangming
    [J]. ENERGY STORAGE MATERIALS, 2018, 10 : 246 - 267
  • [9] Thermal runaway features of large format prismatic lithium ion battery using extended volume accelerating rate calorimetry
    Feng, Xuning
    Fang, Mou
    He, Xiangming
    Ouyang, Minggao
    Lu, Languang
    Wang, Hao
    Zhang, Mingxuan
    [J]. JOURNAL OF POWER SOURCES, 2014, 255 : 294 - 301
  • [10] Thermal degradation analyses of carbonate solvents used in Li-ion batteries
    Fernandes, Y.
    Bry, A.
    de Persis, S.
    [J]. JOURNAL OF POWER SOURCES, 2019, 414 : 250 - 261