The following publications have used the ReacNetGenerator software. Publications that only mentioned the ReacNetGenerator will not be included below.
2023
Molecular dynamics simulation of converting waste polyethylene (PE) to chemicals and fuels under non-isothermal and isothermal conditions
Zhiheng Xu, Qiyuan Xie, Cheng Chen, Xi Jiang
Polymer Degradation and Stability, 2023, 208, 110249.
DOI: 10.1016/j.polymdegradstab.2023.110249
Detailed mechanisms of amoxicillin decomposition in supercritical water by ReaxFF reactive molecular dynamics simulation
Jingwei Chen, Yu Bai, Tian Meng, Qiteng Wang, Chenxi Wang, E. Jiaqiang
Chemical Engineering Journal, 2023, 451, 138644.
DOI: 10.1016/j.cej.2022.138644
2022
Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7
Chongchong She, Kun Chen, Minglei Chen, Zhiyan Lu, Nana Wu, Lijie Li, Junfeng Wang, Shaohua Jin
Molecules, 2022, 27, 8255.
DOI: 10.3390/molecules27238255
Molecular Dynamics Simulation on the Pyrolysis Process of PODE3-5
Qiren Zhu, Fang Wang, Jie-Yao Lyu, Yang Li, Dongping Chen, Wenming Yang
Processes, 2022, 10, 2378.
DOI: 10.3390/pr10112378
Study on mechanisms of methane/hydrogen blended combustion using reactive molecular dynamics simulation
Xiuting Liu, Min Zhao, Muye Feng, Yuejin Zhu
International Journal of Hydrogen Energy, 2022.
DOI: 10.1016/j.ijhydene.2022.10.050
Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane
Yutong Wang, Guozhu Liu
JACS Au, 2022, 2, 2081–2088.
DOI: 10.1021/jacsau.2c00359
5,6-Biheterocyclic pentazolate salts as promising energetic materials: a new design strategy
Hao-Ran Wang, Chong Zhang, Cheng-Guo Sun, Bing-Cheng Hu, Xue-Hai Ju
Materials Today Communications, 2022, 33, 104379.
DOI: 10.1016/j.mtcomm.2022.104379
Chapter 12 - Neural network potentials
Jinzhe Zeng, Liqun Cao, Tong Zhu
Quantum Chemistry in the Age of Machine Learning, 2023, 279-294.
DOI: 10.1016/B978-0-323-90049-2.00001-9
Ab Initio Neural Network MD Simulation of Thermal Decomposition of High Energy Material CL-20/TNT
Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, John Z.H. Zhang
Physical Chemistry Chemical Physics, 2022, 24, 11801–11811.
DOI: 10.1039/D2CP00710J
Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential
Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen
Phys. Chem. Chem. Phys., 2022.
DOI: 10.1039/D2CP03511A
Exploring Complex Reaction Networks Using Neural Network-Based Molecular Dynamics Simulation
Qingzhao Chu, Kai H Luo, Dongping Chen
J. Phys. Chem. Lett., 2022, 13, 4052–4057.
DOI: 10.1021/acs.jpclett.2c00647
2021
Simulation methods of cotton pyrolysis based on ReaxFF and the influence of volatile removal ratio on volatile evolution and char formation
Adili Batuer, Dezhen Chen, Xingchu He, Zhen Huang
Chemical Engineering Journal, 2021, 405, 126633.
DOI: 10.1016/j.cej.2020.126633
Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations
Veerapandian Ponnuchamy, Jakub Sandak, Anna Sandak
Processes, 2021, 9, 714.
DOI: 10.3390/pr9040714
Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach
Tingyu Lei, Xingchen Liu, Amar Deep Pathak, Sharan Shetty, Qingya Liu, Xiaodong Wen
J. Phys. Chem. Lett., 2021, 12, 9413–9421.
DOI: 10.1021/acs.jpclett.1c02892
ReaxFF molecular dynamics simulations of n-eicosane reaction mechanisms during pyrolysis and combustion
Wenjuan Li, Shuo Yu, Liang Zhang, Jianfa Chen, Weiguo Cao, Yanhua Lan
International Journal of Hydrogen Energy, 2021, 46, 38854–38870.
DOI: 10.1016/j.ijhydene.2021.08.234
A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion
Jiawei Bai, Xingchen Liu, Tingyu Lei, Botao Teng, Xiaodong Wen
Chem. Commun. (Camb)., 2021, 57, 11633–11636.
DOI: 10.1039/d1cc04736a
Fragment-based Ab Initio Molecular Dynamics Simulation for Combustion
Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang
Molecules, 2021, 26 (11), 3120.
DOI: 10.3390/molecules26113120
Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator
Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu
Energy & Fuels, 2021, 35 (1), 762–769.
DOI: 10.1021/acs.energyfuels.0c03211
2020
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu, John Z. H. Zhang
Nature Communications, 2020, 11, 5713.
DOI: 10.1038/s41467-020-19497-z
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Haisheng Ren, John Z. H. Zhang, Tong Zhu
Physical Chemistry Chemical Physics, 2020, 22 (2), 683–691.
DOI: 10.1039/C9CP05091D