The following publications have used the ReacNetGenerator software. Publications that only mentioned the ReacNetGenerator will not be included below.
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Last updated: Sep 24, 2024
2025
Insights into the combustion mechanisms of turpentine oil based on ReaxFF molecular dynamics simulations
Chongchong She, Tiancheng Zhang, Jiaming Gao, Zhi Wang, Shaohua Jin, Lijie Li, Junfeng Wang, Liang Song, Pengwan Chen, Kun Chen
Fuel, 2025, 379, 132982.
DOI: 10.1016/j.fuel.2024.132982
2024
Molecular dynamics simulation of the inhibition effects of inert gases (Ar/He/N2 ) on hydrogen oxidation
Yunlong Li, Yinan Qiu, Zheng Wang, Wei Chen
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Pyrolysis and combustion reaction mechanisms of methyl palmitate with ReaxFF-MD method
Haoshan Sun, Xiaohui Zhang, Hongxi Liu, Jifan Li, Hua Wang
Comput. Theor. Chem., 2024, 1231, 114446.
DOI: 10.1016/j.comptc.2023.114446
Determining the mechanical and decomposition properties of high energetic materials ($\alpha$-RDX, $\beta$-HMX, and $\varepsilon$-CL-20) using a neural network potential
Mingjie Wen, Xiaoya Chang, Yabei Xu, Dongping Chen, Qingzhao Chu
Phys. Chem. Chem. Phys., 2024, 26 (13), 9984–9997.
DOI: 10.1039/d4cp00017j
Revealing the initial pyrolysis behavior of decalin in an experimental study coupled with neural network-assisted molecular dynamics
Hang Xiao, Zhaohan Chu, Changyang Wang, Jinghui Lu, Long Zhao, Bin Yang
Proc. Combust. Inst., 2024, 40 (1-4), 105525.
DOI: 10.1016/j.proci.2024.105525
ReaxFF based molecular dynamics simulation of ethyl butyrate in pyrolysis and combustion
Jifan Li, Xiaohui Zhang, Aimin Zhang, Hua Wang
Chem. Eng. Sci., 2024, 284, 119528.
DOI: 10.1016/j.ces.2023.119528
New insights into the degradation mechanism of TNT in supercritical water: Combining density functional theory with the reactive force field
Jun Jiang, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju
J. Mol. Liq., 2024, 396, 124040.
DOI: 10.1016/j.molliq.2024.124040
Interphase Migration of Nitrogen and the Evolution Mechanism of Nitrogen-Containing Functional Groups in Char during Sludge Pyrolysis
Ruikun Wang, Hongbao Zhang, Dikun Hong, Shiteng Tan, Zhenghui Zhao, Lichao Ge
Ind. Eng. Chem. Res., 2024, 63 (8), 3554–3562.
DOI: 10.1021/acs.iecr.3c04052
Deep Potential Molecular Dynamics Study of Propane Oxidative Dehydrogenation
Ziyi Liu, An-Hui Lu, Dongqi Wang
J. Phys. Chem., A, 2024, 128 (9), 1656–1664.
DOI: 10.1021/acs.jpca.3c07859
The thermal decomposition mechanism of RDX/AP composites: ab initio neural network MD simulations
Kehui Pang, Mingjie Wen, Xiaoya Chang, Yabei Xu, Qingzhao Chu, Dongping Chen
Phys. Chem. Chem. Phys., 2024, 26 (15), 11545–11557.
DOI: 10.1039/d3cp05709g
A neural network potential energy surface assisted molecular dynamics study on the pyrolysis behavior of two spiro-hydrocarbons
Hang Xiao, Bin Yang
Phys. Chem. Chem. Phys., 2024, 26 (15), 11867–11879.
DOI: 10.1039/d3cp05425j
A theoretical investigation on the transformer oil pyrolysis mechanism and the effect of the small molecule acid in oils
Huijuan Wang, Wei Xia, Huimin Yu, Hua Chen, Yongli Pan, Yingxin Sun, Shengtao Li, Sheng Han
Fuel, 2024, 361, 130522.
DOI: 10.1016/j.fuel.2023.130522
Dynamic chemisorption and tribochemistry of $\alpha$-lipoic-acid-ester on ferrous surfaces
Xiaopeng Ruan, Xiaomei Wang, Rui Zhou, Yang Zhao, Luyao Bao, Feng Zhou, Zhibin Lu
Tribol. Int., 2024, 192, 109291.
DOI: 10.1016/j.triboint.2024.109291
Transformation simulation of N-containing functional groups in coal pyrolysis and combustion processes by using ReaxFF
Chunjing Liu, Dikun Hong, Wenchang Zhao, Fei Zheng, Weiran Lyu, Jianyi Lu
Chem. Eng. Sci., 2024, 287, 119709.
DOI: 10.1016/j.ces.2024.119709
Study on combustion mechanism of methanol/nitromethane based on reactive molecular dynamics simulation
Chongchong She, Manman Wang, Jiaming Gao, Zhi Wang, Shaohua Jin, Minglei Chen, Liang Song, Pengwan Chen, Kun Chen
Int. J. Hydrog. Energy, 2024, 63, 1197–1211.
DOI: 10.1016/j.ijhydene.2024.03.185
General Reaction Network Exploration Scheme Based on Graph Theory Representation and Depth First Search Applied to CO2 Hydrogenation on Pd2Cu Catalyst
Hui Guo, Hong Zhu, Gao-Yong Liu, Zhao-Xu Chen
Acs Catal., 2024, 14 (8), 5720–5734.
DOI: 10.1021/acscatal.4c00067
Understanding cellulose pyrolysis via ab initio deep learning potential field
Yuqin Xiao, Yuxin Yan, Hainam Do, Richard Rankin, Haitao Zhao, Ping Qian, Keke Song, Tao Wu, Cheng Heng Pang
Bioresour. Technol., 2024, 399, 130590.
DOI: 10.1016/j.biortech.2024.130590
Atomic-scale insight into arc plasma radiation-induced gassing materials ablation: photothermal decomposition behavior
Weidong Cao, Xingwen Li, Yanfeng Zhang, Qian Wang, Renjie Yu, Zhenyi Chen, Tao Zhuang
J. Phys. D: Appl. Phys., 2024, 57 (19), 195204.
DOI: 10.1088/1361-6463/ad2562
Reaction mechanism and light gas conversion in pyrolysis and oxidation of dimethyl ether (DME): A ReaxFF molecular dynamics study
Yu Yang, Reo Kai, Hiroaki Watanabe
Energy, 2024, 295, 131013.
DOI: 10.1016/j.energy.2024.131013
Inhibition mechanism of CHF3 on hydrogen-oxygen combustion: Insights from reactive force field molecular dynamics simulations
Zhihui Yang, Yinan Qiu, Wei Chen
Fire Saf. J., 2024, 146, 104157.
DOI: 10.1016/j.firesaf.2024.104157
Neural network potential-based molecular investigation of pollutant formation of ammonia and ammonia-hydrogen combustion
Zhihao Xing, Xi Jiang
Chem. Eng. J., 2024, 489, 151492.
DOI: 10.1016/j.cej.2024.151492
Thermal degradation of greenhouse gas SF6 at realistic temperatures: Insights from atomic-scale CVHD simulations
Haotian Li, Fuping Zeng, Xinnuo Guo, Kexin Zhu, Ju Tang
Sci. Total. Environ., 2024, 931, 172921.
DOI: 10.1016/j.scitotenv.2024.172921
Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis
Yu Wei, Xiaohui Zhang, Shan Qing, Hua Wang
Energies, 2024, 17 (14), 3536.
DOI: 10.3390/en17143536
Pyrolysis mechanism of a highly branched bio-derived fuel and its blends with aviation kerosene (RP-3)
Bingxin Deng, Xiaoya Chang, Yongjin Wang, Qingzhao Chu, Dongping Chen
J. Energy Inst., 2024, 115, 101676.
DOI: 10.1016/j.joei.2024.101676
Exploring the thermal decomposition mechanism of nitromethane via a neural network potential
Meiheng Lv, Yifan Zhang, Runze Liu, Yinhua Ma, Li Liu, Wenze Li, Huaxin Liu, Jianyong Liu
Mater. Today Commun., 2024, 40, 109624.
DOI: 10.1016/j.mtcomm.2024.109624
Investigation of the chemical mechanism of pollutant formation in co- firing of ammonia and biomass lignin
Zhihao Xing, Xi Jiang, Roger F. Cracknell
Int. J. Hydrog. Energy, 2024, 77, 126–137.
DOI: 10.1016/j.ijhydene.2024.06.171
Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer
Lunliang Ma, Tao Wang
Angew. Chem. (International, Engl.), 2024, 63 (34), e202403614.
DOI: 10.1002/anie.202403614
Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis
Felix Schmalz, Wassja A. Kopp, Eirini Goudeli, Kai Leonhard
Int J Chem. Kinet., 2024, 56 (9), 501–512.
DOI: 10.1002/kin.21719
Effect of H2O on macroscopic flame behaviors and combustion reaction mechanism of 1,1-difluoroethane (R152a)
Xueyan Wang, Hua Tian, Gequn Shu, Zhao Yang
Int. J. Refrig., 2024, 165, 360–374.
DOI: 10.1016/j.ijrefrig.2024.05.013
Quantifying reaction rates in methane oxidation: atomistic simulations at high temperature
Yijin Mao, Yuwen Zhang
J. Phys. D: Appl. Phys., 2024, 57 (35), 355501.
DOI: 10.1088/1361-6463/ad5217
Polyethylene deflagration characterization and kinetic mechanism analysis
Xiaozhen Yu, Jihe Chen, Xiangbao Meng, Yujian Zhu, Yadi Li, Zhao Qin, Yang Wu, Ke Yan, Shizemin Song
Energy, 2024, 303, 131990.
DOI: 10.1016/j.energy.2024.131990
Degradation pathways and product formation mechanisms of asphaltene in supercritical water
Peng Zhang, Xinbao Xu, Xiaoming Luo
J. Hazard. Mater., 2024, 478, 135488.
DOI: 10.1016/j.jhazmat.2024.135488
Molecular simulation on inhomogeneous microaggregation and pyrolysis mechanics of supercritical methylcyclohexane
Yutong Wang, Junhao Guo, Guozhu Liu
Fuel, 2024, 374, 132418.
DOI: 10.1016/j.fuel.2024.132418
Combustion mechanism of nanobubbled dodecane: A reactive molecular study
Hamidreza Hassanloo, Xinyan Wang
Fuel, 2024, 374, 132486.
DOI: 10.1016/j.fuel.2024.132486
Macroscopic behavior and kinetic mechanism of ammonium dihydrogen phosphate for suppressing polyethylene dust deflagration
Xiaozhen Yu, Xiangbao Meng, Jihe Chen, Yujian Zhu, Yadi Li, Zhao Qin, Jianxu Ding, Shizemin Song
Chem. Eng. J., 2024, 498, 155320.
DOI: 10.1016/j.cej.2024.155320
Thermal decomposition behaviors of adamantane and 1-methyladamantane in oxygen atmosphere: ReaxFF molecular dynamics simulation
Liang Song, Tian-Cheng Zhang, Yong Zhang, Bo-Cong Chen, Jing Ye, Fang-Chao Hou, Jing Sun, Su-Qin Zhou
Fuel, 2024, 375, 132603.
DOI: 10.1016/j.fuel.2024.132603
A comprehensive experimental and theoretical study of thermal response mechanisms of TKX-50 and HMX
Xuan Ren, Ruining He, Xinhui Wang, Fang Wang, Xinpeng Zhang, Dingcheng Wang, Shuyuan Liu, Henry J. Curran, Jinhu Liang, Yang Li
Fuel, 2024, 375, 132623.
DOI: 10.1016/j.fuel.2024.132623
Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations
Zhe Shang, Hui Li
Fuel, 2024, 357, 129909.
DOI: 10.1016/j.fuel.2023.129909
2023
Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations
Zijian Sun, Jincheng Ji, Weihua Zhu
Mol. (Basel Switz.), 2023, 29 (1), 56.
DOI: 10.3390/molecules29010056
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, 2023, 48, 1625–1635.
DOI: 10.1016/j.ijhydene.2022.10.050
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
Combustion characteristics of three linear monohydric alcohols CH3(CH2)n-1OH (n~=~16, 18, 22): Combined ignition experiments and molecular dynamics simulations
Xin Zhang, Yiming Zhao, Wenjuan Li, Yun Zhang, Siyu Xu, Sen Xu, Wen Zhou, Yizheng Fu, Yongan Feng, Weiguo Cao
Fuel, 2023, 338, 127264.
DOI: 10.1016/j.fuel.2022.127264
Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations
Qingzhao Chu, Mingjie Wen, Xiaolong Fu, Abbas Eslami, Dongping Chen
J. Phys. Chem. C, 2023, 127, 12976–12982.
DOI: 10.1021/acs.jpcc.3c01666
A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates
Zhihao Xing, Cheng Chen, Xi Jiang
Energy Conversion and Management, 2023, 289, 117164.
DOI: 10.1016/j.enconman.2023.117164
A molecular investigation on the effects of OMEX addition on soot inception of diesel pyrolysis
Zhihao Xing, Mengwei Yu, Cheng Chen, Xi Jiang
Fuel, 2023, 346, 128357.
DOI: 10.1016/j.fuel.2023.128357
Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation
Jingwei Chen, Chenxi Wang, Wenxue Shang, Yu Bai, Xiaomin Wu
Energy, 2023, 278, 127900.
DOI: 10.1016/j.energy.2023.127900
A detailed chemical kinetic mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) initial decomposition in the gas phase
Jie-Yao Lyu, Qiren Zhu, Xin Bai, Xuan Ren, Jing Li, Dongping Chen, Vitaly G. Kiselev, Yang Li, Wenming Yang
Combustion and Flame, 2023, 255, 112877.
DOI: 10.1016/j.combustflame.2023.112877
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study
Yin Yu, Liang Song, Jun Jiang, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
Chemical Physics, 2023, 573, 112008.
DOI: 10.1016/j.chemphys.2023.112008
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure
Zi-Jian Sun, Hui Li, Weihua Zhu
J. Mol. Model., 2023, 29, 292.
DOI: 10.1007/s00894-023-05656-8
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
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, 24, 25885–25894.
DOI: 10.1039/d2cp03511a
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
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
基于反应力场分子模拟的乙烯燃烧自由基与氮气相互作用研究
谈宁馨] 任海生 许华杰 闵杰 [刘嘉欣
高等学校化学学报, 2022, 43 (4), 20210834-.
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