Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations

被引:0
|
作者
Fateme Saidinik
Hassan Behnejad
机构
[1] University College of Science,Department of Physical Chemistry, School of Chemistry
[2] University of Tehran,undefined
来源
关键词
Aluminum; Ozone; Molecular dynamics simulation; ReaxFF; Amorphous; Oxide layer;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [1] Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations
    Saidinik, Fateme
    Behnejad, Hassan
    [J]. JOURNAL OF NANOPARTICLE RESEARCH, 2023, 25 (05)
  • [2] Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field
    Hong, Sungwook
    van Duin, Adri C. T.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (31): : 17876 - 17886
  • [3] Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations
    Bai, Zhongze
    Jiang, Xi Zhuo
    Luo, Kai H.
    [J]. CHEMICAL ENGINEERING SCIENCE, 2023, 266
  • [4] 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
  • [5] Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field
    Liu, Junpeng
    Liu, Pingan
    Wang, Mengjun
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2018, 151 : 95 - 105
  • [6] Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field
    Hong, Dikun
    Guo, Xin
    [J]. FUEL, 2017, 210 : 58 - 66
  • [7] Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation
    Weismiller, M. R.
    Russo, M. F., Jr.
    van Duin, A. C. T.
    Yetter, R. A.
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2013, 34 : 3489 - 3497
  • [8] Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions
    Jiang, Xi Zhuo
    Luo, Kai Hong
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2021, 38 (04) : 6605 - 6613
  • [9] Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
    Zou, Chenyu
    Shin, Yun Kyung
    van Duin, Adri C. T.
    Fang, Huazhi
    Liu, Zi-Kui
    [J]. ACTA MATERIALIA, 2015, 83 : 102 - 112
  • [10] Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field
    Zhang, Xiumei
    Tschopp, Mark A.
    Horstemeyer, Mark F.
    Shi, Sheldon Q.
    Cao, Jun
    [J]. INTERNATIONAL JOURNAL OF MODELLING IDENTIFICATION AND CONTROL, 2013, 18 (03) : 211 - 217