ReaxFF Molecular Dynamics Simulation of the Cracking of Components of Vacuum Gasoil in the Presence of a Nickel Nanocluster

被引：0
|
作者：
R. Kh. Shayakhmetova
E. M. Khamitov
机构：
[1] Bashkir State University,
[2] Ufa Institute of Chemistry,undefined
[3] Ufa Federal Research Center,undefined
[4] Russian Academy of Sciences,undefined
来源：
Russian Journal of Physical Chemistry A | 2021年 / 95卷
关键词：
ReaxFF; molecular dynamics; cracking; gasoil; pentacosane; pentadecylbenzene; heptadecylcyclohexane; nanocluster; nanoheterogenous catalysis; nickel nanocluster;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
页码：317 / 325
页数：8
相关论文
共 50 条
  • [31] Investigation on polyethylene hydrogenolysis over a nickel catalyst via ReaxFF molecular dynamic simulation
    Luo, Guanqun
    Zhang, Xiangkun
    Yin, Linjia
    Xian, Hong
    Wang, Kaige
    JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2025, 13 (02):
  • [32] Investigation of Silicon Carbide Oxidation Mechanism Using ReaxFF Molecular Dynamics Simulation
    Park, Taehoon
    Park, Chanwook
    Jung, Jiwon
    Yun, Gun Jin
    JOURNAL OF SPACECRAFT AND ROCKETS, 2020, 57 (06) : 1328 - 1334
  • [33] Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics
    Wang, Ning
    Peng, Jinhua
    Pang, Aimin
    He, Tieshan
    Du, Fang
    Jaramillo-Botero, Andres
    JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (27): : 14597 - 14610
  • [34] Insight into Sodium Storage Behaviors in Hard Carbon by ReaxFF Molecular Dynamics Simulation
    Li, Jiaqi
    Peng, Chen
    Li, Jie
    Wang, Jingkun
    Zhang, Hongliang
    ENERGY & FUELS, 2022, 36 (11) : 5937 - 5952
  • [35] Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics
    Zheng, Mo
    Li, Xiaoxia
    Liu, Jian
    Guo, Li
    ENERGY & FUELS, 2013, 27 (06) : 2942 - 2951
  • [36] Molecular Dynamics (ReaxFF MD) Simulation of Hydrogen Effects on Air Heater Combustion
    Liu, Miaoe
    Shen, Chibing
    NANO, 2025,
  • [37] The pyrolysis of 4,4,8,10-tetramethyl decalin and the influence of molecular structures on oil thermal cracking: A ReaxFF molecular dynamics simulation and DFT study
    Chen, Haochen
    Li, Meijun
    Liu, Xiaoqiang
    Han, Qiuya
    Li, Wenke
    Zhang, Siyuan
    FUEL, 2024, 362
  • [38] ReaxFF Molecular Dynamics Simulation of Hydrostatic and Uniaxial Compression of Nitrate Energetic Materials
    Zhang, Yaping
    Li, Qikai
    He, Yuanhang
    ACS OMEGA, 2020, 5 (29): : 18535 - 18543
  • [39] ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite
    Xu, Fang
    Liu, Hui
    Wang, Qing
    Pan, Shuo
    Zhao, Deng
    Liu, Qi
    Liu, Ying
    FUEL PROCESSING TECHNOLOGY, 2019, 195
  • [40] Cracking of n-octadecane: A molecular dynamics simulation
    Ilyina, Margarita G.
    Shayalchmetova, Regina K.
    Kharnitov, Edward M.
    Galialchmetov, Rail N.
    Mustafin, Ildar A.
    Mustafin, Akhat G.
    JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 66 (08) : 881 - 890
12345