Jinzhe Zeng's Blog

苟利国家生死以,岂因祸福避趋之

Publications driven by ReacNetGenerator

The following publications have used the ReacNetGenerator software. Publications that only mentioned the ReacNetGenerator will not be included below.

2023

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

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