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references.bib
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@Article{Ren_Fuel_2024_v375_p132623,
author = {Xuan Ren and Ruining He and Xinhui Wang and Fang Wang and Xinpeng
Zhang and Dingcheng Wang and Shuyuan Liu and Henry J. Curran and Jinhu
Liang and Yang Li},
title = {{A comprehensive experimental and theoretical study of thermal response
mechanisms of TKX-50 and HMX}},
journal = {Fuel},
year = 2024,
volume = 375,
pages = 132623,
doi = {10.1016/j.fuel.2024.132623},
}
@Article{Song_Fuel_2024_v375_p132603,
author = {Liang Song and Tian-Cheng Zhang and Yong Zhang and Bo-Cong Chen and
Jing Ye and Fang-Chao Hou and Jing Sun and Su-Qin Zhou},
title = {{Thermal decomposition behaviors of adamantane and 1-methyladamantane
in oxygen atmosphere: ReaxFF molecular dynamics simulation}},
journal = {Fuel},
year = 2024,
volume = 375,
pages = 132603,
doi = {10.1016/j.fuel.2024.132603},
}
@Article{Yu_ChemEngJ_2024_v498_p155320,
author = {Xiaozhen Yu and Xiangbao Meng and Jihe Chen and Yujian Zhu and Yadi Li
and Zhao Qin and Jianxu Ding and Shizemin Song},
title = {{Macroscopic behavior and kinetic mechanism of ammonium dihydrogen
phosphate for suppressing polyethylene dust deflagration}},
journal = {Chem. Eng. J.},
year = 2024,
volume = 498,
pages = 155320,
doi = {10.1016/j.cej.2024.155320},
}
@Article{Hassanloo_Fuel_2024_v374_p132486,
author = {Hamidreza Hassanloo and Xinyan Wang},
title = {{Combustion mechanism of nanobubbled dodecane: A reactive molecular
study}},
journal = {Fuel},
year = 2024,
volume = 374,
pages = 132486,
doi = {10.1016/j.fuel.2024.132486},
}
@Article{Wang_Fuel_2024_v374_p132418,
author = {Yutong Wang and Junhao Guo and Guozhu Liu},
title = {{Molecular simulation on inhomogeneous microaggregation and pyrolysis
mechanics of supercritical methylcyclohexane}},
journal = {Fuel},
year = 2024,
volume = 374,
pages = 132418,
doi = {10.1016/j.fuel.2024.132418},
}
@Article{Zhang_JHazardMater_2024_v478_p135488,
author = {Peng Zhang and Xinbao Xu and Xiaoming Luo},
title = {{Degradation pathways and product formation mechanisms of asphaltene in
supercritical water}},
journal = {J. Hazard. Mater.},
year = 2024,
volume = 478,
pages = 135488,
doi = {10.1016/j.jhazmat.2024.135488},
abstract = {Asphaltene is the compound with the most complex structure and the
most difficult degradation in oily sludge, which is the key to limit
the efficiency of supercritical water oxidation treatment of oily
sludge. In this paper, the supercritical water oxidation process of
asphaltene was investigated in terms of free radical reaction,
degradation pathway, and product generation mechanism using ReaxFF
molecular dynamics simulation method. The results showed that
increasing temperature, increasing O2, and increasing H2O have
different effects on HO2{\textperiodcentered}generation. Benzene rings
undergo fusion and condensation through hydrogenation abstraction and
oxygen addition reactions, subsequently breaking down into long-chain
alkanes. Increasing O2 can effectively promote the ring-opening of
nitrogen-containing heterocycles. -COOH is the most important
intermediate fragment for CO and CO2 generation, and there is a
reaction competition with -CHO3 and -CO3. When the number of oxygen
molecules increases from 300 to 700, the reaction frequency of -CHO3
and -CO3 to generate CO and CO2 increases by 17.14{~}{\%} and
12.77{~}{\%}{\textperiodcentered}H2O determines the production of H2
by controlling the number of H{\textperiodcentered}radicals present.
As the amount of H2O increases from 500 to 1500, the product ratio of
H2 increases from 12.73{~}{\%} to 21.31{~}{\%}. ENVIRONMENTAL
IMPLICATION: Asphaltene is the most structurally complex organic
matter in oily sludge, and its presence makes it difficult for oily
sludge to be completely degraded by conventional treatment methods
such as pyrolysis and incineration. Polycyclic aromatic hydrocarbons
(PAHs) represented by asphaltene increase the carcinogenicity and
mutagenicity of oily sludge, and even irreversibly pollute soil and
groundwater. Supercritical water oxidation, as an efficient organic
waste treatment technology, can realize harmlessness in a green and
efficient way. So the study on the mechanism of supercritical water
oxidation of asphaltene is of great significance for environmental
protection.},
}
@Article{Yu_Energy_2024_v303_p131990,
author = {Xiaozhen Yu and Jihe Chen and Xiangbao Meng and Yujian Zhu and Yadi Li
and Zhao Qin and Yang Wu and Ke Yan and Shizemin Song},
title = {{Polyethylene deflagration characterization and kinetic mechanism
analysis}},
journal = {Energy},
year = 2024,
volume = 303,
pages = 131990,
doi = {10.1016/j.energy.2024.131990},
}
@Article{Mao_JPhysDApplPhys_2024_v57_p355501,
author = {Yijin Mao and Yuwen Zhang},
title = {{Quantifying reaction rates in methane oxidation: atomistic simulations
at high temperature}},
journal = {J. Phys. D: Appl. Phys.},
year = 2024,
volume = 57,
number = 35,
pages = 355501,
doi = {10.1088/1361-6463/ad5217},
abstract = {{\ensuremath{<}}jats:title<sub>Abstract{\ensuremath{<}}/jat
s:title<sub>
{\ensuremath{<}}jats:p<sub>This study presents a
comprehensive analysis of methane oxidation at high temperatures (2500
K{\textendash}3500 K){\textemdash}a critical process in atmospheric
chemistry and energy production. Employing reactive molecular dynamics
simulations, the research bridges the knowledge gap in understanding
the complex reaction networks at these elevated temperatures. Key
features include the identification of intermediate species and the
simplification of the reaction networks through advanced simulation
and post-processing techniques. Another focus of the study is on
employing the Arrhenius equation for nonlinear curve fitting to
determine activation energy and pre-exponential factors for various
reactions. The analysis reveals that, despite temperature variations,
there are 121 common reactions among the reduced reaction systems.
This discovery revealed the underlying consistency in methane
oxidation pathways across a range of high temperatures. The results of
this research are vital for enhancing current models of methane
oxidation, particularly in the context of improving combustion
processes and deepening our understanding of atmospheric dynamics
involving methane.{\ensuremath{<}}/jats:p<sub>},
}
@Article{Wang_IntJRefrig_2024_v165_p360,
author = {Xueyan Wang and Hua Tian and Gequn Shu and Zhao Yang},
title = {{Effect of H2O on macroscopic flame behaviors and combustion reaction
mechanism of 1,1-difluoroethane (R152a)}},
journal = {Int. J. Refrig.},
year = 2024,
volume = 165,
pages = {360--374},
doi = {10.1016/j.ijrefrig.2024.05.013},
}
@Article{Schmalz_IntJChemKinet_2024_v56_p501,
author = {Felix Schmalz and Wassja A. Kopp and Eirini Goudeli and Kai Leonhard},
title = {{Reaction path identification and validation from molecular dynamics
simulations of hydrocarbon pyrolysis}},
journal = {Int J Chem. Kinet.},
year = 2024,
volume = 56,
number = 9,
pages = {501--512},
doi = {10.1002/kin.21719},
abstract = {{\ensuremath{<}}jats:title<sub>Abstract{\ensuremath{<}}/jat
s:title<sub>{\ensuremath{<}}jats:p<sub>Creation
of complex chemical mechanisms for hydrocarbon pyrolysis and
combustion is challenging due to the large number of species and
reactions involved. Reactive molecular dynamics (RMD) enables the
simulation of thousands of reactions and the discovery of previously
unknown components of the reaction network. However, due to the
inherent imprecision of reactive force fields, it is necessary to
verify RMD{-}obtained reaction paths using more accurate methods such
as Density Functional Theory (DFT). We demonstrate a method for
identification and confirmation of reaction pathways from RMD that
supplement an established mechanism, using the example of benzene
formation from {\ensuremath{<}}jats:italic<sub>n{\ensuremat
h{<}}/jats:italic<sub>{-}heptane and {\ensuremath{<}}jats:i
talic<sub>iso{\ensuremath{<}}/jats:italic<sub>{-
}octane pyrolysis. We establish a validation workflow to extract
reaction geometries from RMD and optimize transition states using the
Nudged{-}Elastic{-}Band method on semi{-}empirical and quantum
mechanical levels of theory. Our findings demonstrate that the widely
recognized ReaxFF parameterization, CHO2016, can identify known
pathways from a established soot formation mechanism while also
indicating new ones. We also show that CHO2016 underestimates hydrogen
migration barriers by up to as compared to DFT and can lower
activation barriers significantly for spin{-}forbidden reactions. This
highlights the necessity for validation or potentially even
reparametrization of{~}CHO2016.{\ensuremath{<}}/jats:p<sub>},
}
@Article{Ma_AngewChemInternationalEngl_2024_v63_pe202403614,
author = {Lunliang Ma and Tao Wang},
title = {{Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange
Membranes during Electrochemical Processes with RDAnalyzer}},
journal = {Angew. Chem. (International, Engl.)},
year = 2024,
volume = 63,
number = 34,
pages = {e202403614},
doi = {10.1002/anie.202403614},
abstract = {Enhancing the understanding of hydroxide transport mechanisms in anion
exchange membranes (AEMs) is beneficial for the rational design of
high-performance AEMs in the renewable energy system. However, the
high complexity and lack of adequate analytic tools make it
challenging to clarify different mechanisms unambiguously. Herein, we
developed an in-house toolkit, the Reactive Diffusion Analyzer
(RDAnalyzer), to conduct an effective analysis of hydroxide diffusion
mechanisms from ReaxFF molecular dynamic simulations. Using the
experimentally well-synthesized T20NC6NC5N as a model system, we
successfully decoupled the hydroxide diffusion mechanisms into free
Vehicular and free Grotthuss, as well as associated Vehicular and
associated Grotthuss, which was not yet achieved previously.
Meanwhile, RDAnalyzer managed to specifically identify the drift
length of hydroxide species for each mechanism under the electric
field, which worked as a useful variable for calculating the
conductivity of AEMs. Our theoretically predicted conductivity for
T20NC6NC5N agrees reasonably with experimental results, indicating the
reliability of RDAnalyzer. This work not only provides a rational
understanding of the complex hydroxide diffusion mechanisms in AEMs
but also holds the potential to guide the rational design of high-
performance AEMs with computations.},
}
@Article{Xing_IntJHydrogEnergy_2024_v77_p126,
author = {Zhihao Xing and Xi Jiang and Roger F. Cracknell},
title = {{Investigation of the chemical mechanism of pollutant formation in co-
firing of ammonia and biomass lignin}},
journal = {Int. J. Hydrog. Energy},
year = 2024,
volume = 77,
pages = {126--137},
doi = {10.1016/j.ijhydene.2024.06.171},
}
@Article{Lv_MaterTodayCommun_2024_v40_p109624,
author = {Meiheng Lv and Yifan Zhang and Runze Liu and Yinhua Ma and Li Liu and
Wenze Li and Huaxin Liu and Jianyong Liu},
title = {{Exploring the thermal decomposition mechanism of nitromethane via a
neural network potential}},
journal = {Mater. Today Commun.},
year = 2024,
volume = 40,
pages = 109624,
doi = {10.1016/j.mtcomm.2024.109624},
}
@Article{Deng_JEnergyInst_2024_v115_p101676,
author = {Bingxin Deng and Xiaoya Chang and Yongjin Wang and Qingzhao Chu and
Dongping Chen},
title = {{Pyrolysis mechanism of a highly branched bio-derived fuel and its
blends with aviation kerosene (RP-3)}},
journal = {J. Energy Inst.},
year = 2024,
volume = 115,
pages = 101676,
doi = {10.1016/j.joei.2024.101676},
}
@Article{Wei_Energies_2024_v17_p3536,
author = {Yu Wei and Xiaohui Zhang and Shan Qing and Hua Wang},
title = {{Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A
ReaxFF-MD Analysis}},
journal = {Energies},
year = 2024,
volume = 17,
number = 14,
pages = 3536,
doi = {10.3390/en17143536},
abstract = {{\ensuremath{<}}jats:p<sub>As an emerging environmentally
friendly fuel, biodiesel has excellent fuel properties comparable to
those of petrochemical diesel. Oleic acid methyl ester, as the main
component of biodiesel, has the characteristics of high cetane number
and low emission rate of harmful gases. However, the comprehensive
chemical conversion pathway of oleic acid methyl ester is not clear.
In this paper, the reactive force field molecular dynamics simulation
(ReaxFF-MD) method is used to construct a model of oleic acid methyl
ester pyrolysis and combustion system. Further, the chemical
conversion kinetics process at high temperatures (2500
K{\textendash}3500 K) was studied, and a chemical reaction network was
drawn. The research results show that the density of the system has
almost no effect on the decomposition activation energy of oleic acid
methyl ester, and the activation energies of its pyrolysis and
combustion processes are 190.02 kJ/mol and 144.89 kJ/mol,
respectively. Ethylene, water and carbon dioxide are the dominant and
most accumulated products. From the specific reaction mechanism, the
main pyrolysis path of oleic acid methyl ester is the breakage of the
C-C bond to produce small molecule intermediates, and subsequent
transformation of the ester group radical into carbon oxides. The
combustion path is the evolution of long-chain alkanes into short-
carbon-chain gaseous products, and these species are further burned to
form stable CO2 and H2O. This study further discusses the microscopic
combustion kinetics of biodiesel, providing a reference for the
construction of biodiesel combustion models. Based on this theoretical
study, the understanding of free radicals, intermediates, and products
in the pyrolysis and combustion of biomass can be
deepened.{\ensuremath{<}}/jats:p<sub>},
}
@Article{Li_SciTotalEnviron_2024_v931_p172921,
author = {Haotian Li and Fuping Zeng and Xinnuo Guo and Kexin Zhu and Ju Tang},
title = {{Thermal degradation of greenhouse gas SF6 at realistic temperatures:
Insights from atomic-scale CVHD simulations}},
journal = {Sci. Total. Environ.},
year = 2024,
volume = 931,
pages = 172921,
doi = {10.1016/j.scitotenv.2024.172921},
abstract = {Sulfur hexafluoride (SF6), recognized as a potent greenhouse gas with
significant contributions to climate change, presents challenges in
understanding its degradation processes. Molecular dynamics
simulations are valuable tools for understanding modes of
decomposition while the traditional approaches face limitations in
time scale and require unrealistically high temperatures. The
collective variable-driven hyperdynamics (CVHD) approach has been
introduced to directly depict the pyrolysis process for SF6 gas at
practical application temperatures, as low as 1600{~}K for the first
time. Achieving an unprecedented acceleration factor of up to 107, the
method extends the simulation time scale to milliseconds and beyond
while maintaining consistency with experimental and theoretical
models. The differences in the reaction process between simulations
conducted at actual and elevated temperatures have been noted,
providing insights into SF6 degradation pathways. The work provides a
basis for the further studies on the thermal degradation of
pollutants.},
}
@Article{Xing_ChemEngJ_2024_v489_p151492,
author = {Zhihao Xing and Xi Jiang},
title = {{Neural network potential-based molecular investigation of pollutant
formation of ammonia and ammonia-hydrogen combustion}},
journal = {Chem. Eng. J.},
year = 2024,
volume = 489,
pages = 151492,
doi = {10.1016/j.cej.2024.151492},
}
@Article{Yang_FireSafJ_2024_v146_p104157,
author = {Zhihui Yang and Yinan Qiu and Wei Chen},
title = {{Inhibition mechanism of CHF3 on hydrogen{\textendash}oxygen
combustion: Insights from reactive force field molecular dynamics
simulations}},
journal = {Fire Saf. J.},
year = 2024,
volume = 146,
pages = 104157,
doi = {10.1016/j.firesaf.2024.104157},
}
@Article{Yang_Energy_2024_v295_p131013,
author = {Yu Yang and Reo Kai and Hiroaki Watanabe},
title = {{Reaction mechanism and light gas conversion in pyrolysis and oxidation
of dimethyl ether (DME): A ReaxFF molecular dynamics study}},
journal = {Energy},
year = 2024,
volume = 295,
pages = 131013,
doi = {10.1016/j.energy.2024.131013},
}
@Article{Cao_JPhysDApplPhys_2024_v57_p195204,
author = {Weidong Cao and Xingwen Li and Yanfeng Zhang and Qian Wang and Renjie
Yu and Zhenyi Chen and Tao Zhuang},
title = {{Atomic-scale insight into arc plasma radiation-induced gassing
materials ablation: photothermal decomposition behavior}},
journal = {J. Phys. D: Appl. Phys.},
year = 2024,
volume = 57,
number = 19,
pages = 195204,
doi = {10.1088/1361-6463/ad2562},
abstract = {{\ensuremath{<}}jats:title<sub>Abstract{\ensuremath{<}}/jat
s:title<sub>
{\ensuremath{<}}jats:p<sub>In this study, we present a
novel computational atomistic study of the photothermal decomposition
behavior of arc plasma on radiation-induced gassing materials
ablation, studying a polyamide 66 (PA66) system using reactive force
field (ReaxFF) molecular dynamics (MD). We determine the infrared (IR)
vibrational frequency of the PA66 permanent molecular dipole using MD
and then computationally impose an electric field at the same
frequency to simulate photothermal decomposition by IR, verifying our
observations with gas chromatography-mass spectrometry (GCMS) of
experimental decomposition. MD indicates that photothermal
decomposition reaction is dominated by either cleavage at low
temperature or cyclization at high temperature. At low temperature,
initial chain scission takes place at the two amide C{\textendash}N,
and the remaining chains break down into a variety of molecular
fragments and free radicals. Further increasing the temperature
stabilizes a variety of branched chain structures via cyclization,
debranching and polymerization, with further cleavage forming
hydrocarbons and volatile small molecule gases. Overall, H{\ensuremath
{<}}jats:sub<sub>2{\ensuremath{<}}/jats:sub<sub>
, CO, H{\ensuremath{<}}jats:sub<sub>2{\ensuremath{<}}/jats:
sub<sub>O, alkanes and alkenes are the main gaseous
products and cyclic structures (especially nitrogen-containing three-
membered ring) are the main solid products during the photothermal
decomposition of PA66, and their formation results from a variety of
complex chemical reactions. The results of MD cover the experimental
observations of GCMS, demonstrating that this computational
methodology helps us understand the molecular breakdown mechanisms of
arc plasma radiation-induced gassing materials. We also discuss the
physical mechanism by which the main gas can accelerate arc quenching,
and the importance and necessity of using electric fields to simulate
IR photothermal decomposition of arc-induced
ablation.{\ensuremath{<}}/jats:p<sub>},
}
@Article{Xiao_BioresourTechnol_2024_v399_p130590,
author = {Yuqin Xiao and Yuxin Yan and Hainam Do and Richard Rankin and Haitao
Zhao and Ping Qian and Keke Song and Tao Wu and Cheng Heng Pang},
title = {{Understanding cellulose pyrolysis via ab initio deep learning
potential field}},
journal = {Bioresour. Technol.},
year = 2024,
volume = 399,
pages = 130590,
doi = {10.1016/j.biortech.2024.130590},
abstract = {Comprehensive and dynamic studies of cellulose pyrolysis reaction
mechanisms are crucial in designing experiments and processes with
enhanced safety, efficiency, and sustainability. The details of the
pyrolysis mechanism are not readily available from experiments but can
be better described via molecular dynamics (MD) simulations. However,
the large size of cellulose molecules challenges accurate ab initio MD
simulations, while existing reactive force field parameters lack
precision. In this work, precise ab initio deep learning potentials
field (DPLF) are developed and applied in MD simulations to facilitate
the study of cellulose pyrolysis mechanisms. The formation mechanism
and production rate of both valuable and greenhouse products from
cellulose at temperatures larger than 1073{~}K are comprehensively
described. This study underscores the critical role of advanced
simulation techniques, particularly DLPF, in achieving efficient and
accurate understanding of cellulose pyrolysis mechanisms, thus
promoting wider industrial applications.},
}
@Article{Guo_AcsCatal_2024_v14_p5720,
author = {Hui Guo and Hong Zhu and Gao-Yong Liu and Zhao-Xu Chen},
title = {{General Reaction Network Exploration Scheme Based on Graph Theory
Representation and Depth First Search Applied to CO
<sub>2</sub> Hydrogenation on
Pd<sub>2</sub>Cu Catalyst}},
journal = {Acs Catal.},
year = 2024,
volume = 14,
number = 8,
pages = {5720--5734},
doi = {10.1021/acscatal.4c00067},
}
@Article{She_IntJHydrogEnergy_2024_v63_p1197,
author = {Chongchong She and Manman Wang and Jiaming Gao and Zhi Wang and
Shaohua Jin and Minglei Chen and Liang Song and Pengwan Chen and Kun
Chen},
title = {{Study on combustion mechanism of methanol/nitromethane based on
reactive molecular dynamics simulation}},
journal = {Int. J. Hydrog. Energy},
year = 2024,
volume = 63,
pages = {1197--1211},
doi = {10.1016/j.ijhydene.2024.03.185},
}
@Article{Liu_ChemEngSci_2024_v287_p119709,
author = {Chunjing Liu and Dikun Hong and Wenchang Zhao and Fei Zheng and Weiran
Lyu and Jianyi Lu},
title = {{Transformation simulation of N-containing functional groups in coal
pyrolysis and combustion processes by using ReaxFF}},
journal = {Chem. Eng. Sci.},
year = 2024,
volume = 287,
pages = 119709,
doi = {10.1016/j.ces.2024.119709},
}
@Article{Ruan_TribolInt_2024_v192_p109291,
author = {Xiaopeng Ruan and Xiaomei Wang and Rui Zhou and Yang Zhao and Luyao
Bao and Feng Zhou and Zhibin Lu},
title = {{Dynamic chemisorption and tribochemistry of
{\ensuremath{\alpha}}-lipoic-acid-ester on ferrous surfaces}},
journal = {Tribol. Int.},
year = 2024,
volume = 192,
pages = 109291,
doi = {10.1016/j.triboint.2024.109291},
}
@Article{Wang_Fuel_2024_v361_p130522,
author = {Huijuan Wang and Wei Xia and Huimin Yu and Hua Chen and Yongli Pan and
Yingxin Sun and Shengtao Li and Sheng Han},
title = {{A theoretical investigation on the transformer oil pyrolysis mechanism
and the effect of the small molecule acid in oils}},
journal = {Fuel},
year = 2024,
volume = 361,
pages = 130522,
doi = {10.1016/j.fuel.2023.130522},
}
@Article{Xiao_PhysChemChemPhys_2024_v26_p11867,
author = {Hang Xiao and Bin Yang},
title = {{A neural network potential energy surface assisted molecular dynamics
study on the pyrolysis behavior of two spiro-hydrocarbons}},
journal = {Phys. Chem. Chem. Phys.},
year = 2024,
volume = 26,
number = 15,
pages = {11867--11879},
doi = {10.1039/d3cp05425j},
abstract = {Spiro-hydrocarbons are potentially a type of novel alternative jet
fuel due to their high density and net heat of combustion. In this
work, the pyrolysis study of two spiro-hydrocarbons
(spiro[cyclopropane-1,6'-tricyclo[3.2.1.02,4]octane] (C10H14) as Fuel
1 and spiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] (C9H14) as Fuel
2) is performed via molecular dynamics (MD) simulations, with a neural
network potential energy surface (NNPES), deep potential (DP) model,
adopted. The data set for the DP model of each fuel is constructed
after 31 and 27 iterations, respectively. The high precision of the DP
model is demonstrated, and the temperature transferability of each
model is observed. The overall pyrolysis performance is evaluated with
the fuel decomposition rate, showing that both fuels have comparable
gas-reactivity to commercial aviation fuels, such as JP-10. The
reaction networks of initial pyrolysis for Fuels 1 and 2 are
constructed, and the contribution of each pathway is discussed. Fuel 1
tends to form an unsaturated six-membered ring structure, while Fuel 2
generates unsaturated open-chain hydrocarbons. Further analyses of the
MD results provide time-evolution information on each component in the
pyrolysis species pool. Compared to Fuel 1, the initial pyrolysis of
Fuel 2 leads to more hydrogen, alkenes, and alkanes, as well as fewer
monocyclic aromatic hydrocarbons (MAHs), demonstrating a reduced
tendency for afterward coking. This work might contribute to the
development of the mechanism of the two spiro-hydrocarbons and guide
the research of other similar structural fuels.},
}
@Article{Pang_PhysChemChemPhys_2024_v26_p11545,
author = {Kehui Pang and Mingjie Wen and Xiaoya Chang and Yabei Xu and Qingzhao
Chu and Dongping Chen},
title = {{The thermal decomposition mechanism of RDX/AP composites: ab initio
neural network MD simulations}},
journal = {Phys. Chem. Chem. Phys.},
year = 2024,
volume = 26,
number = 15,
pages = {11545--11557},
doi = {10.1039/d3cp05709g},
abstract = {A neural network potential (NNP) is developed to investigate the
decomposition mechanism of RDX, AP, and their composites. Utilizing an
ab initio dataset, the NNP is evaluated in terms of atomic energy and
forces, demonstrating strong agreement with ab initio calculations.
Numerical stability tests across a range of timesteps reveal excellent
stability compared to the state-of-the-art ReaxFF models. Then the
thermal decomposition of pure RDX, AP, and RDX/AP composites is
performed using NNP to explore the coupling effect between RDX and AP.
The results highlight a dual interaction between RDX and AP, i.e., AP
accelerates RDX decomposition, particularly at low temperatures, and
RDX promotes AP decomposition. Analyzing RDX trajectories at the
RDX/AP interface unveils a three-part decomposition mechanism
involving N-N bond cleavage, H transfer with AP to form Cl-containing
acid, and chain-breaking reactions generating small molecules such as
N2, CO, and CO2. The presence of AP enhances H transfer reactions,
contributing to its role in promoting RDX decomposition. This work
studies the reaction kinetics of RDX/AP composites from the atomic
point of view, and can be widely used in the establishment of reaction
kinetics models of composite systems with energetic materials.},
}
@Article{Liu_JPhysChemA_2024_v128_p1656,
author = {Ziyi Liu and An-Hui Lu and Dongqi Wang},
title = {{Deep Potential Molecular Dynamics Study of Propane Oxidative
Dehydrogenation}},
journal = {J. Phys. Chem., A},
year = 2024,
volume = 128,
number = 9,
pages = {1656--1664},
doi = {10.1021/acs.jpca.3c07859},
abstract = {Oxidative dehydrogenation (ODH) of light alkanes is a key process in
the oxidative conversion of alkanes to alkenes, oxygenated
hydrocarbons, and COx (x = 1,2). Understanding the underlying
mechanisms extensively is crucial to keep the ODH under control for
target products, e.g., alkenes rather than COx, with minimal energy
consumption, e.g., during the alkene production or maximal energy
release, e.g., during combustion. In this work, deep potential (DP), a
neural network atomic potential developed in recent years, was
employed to conduct large-scale accurate reactive dynamic simulations.
The model was trained on a sufficient data set obtained at the density
functional theory level. The intricate reaction network was elucidated
and organized in the form of a hierarchical network to demonstrate the
key features of the ODH mechanisms, including the activation of
propane and oxygen, the influence of propyl reaction pathways on the
propene selectivity, and the role of rapid H2O2 decomposition for
sustainable and efficient ODH reactions. The results indicate the more
complex reaction mechanism of propane ODH than that of ethane ODH and
are expected to provide insights in the ODH catalyst optimization. In
addition, this work represents the first application of deep potential
in the ODH mechanistic study and demonstrates the ample advantages of
DP in the study of mechanism and dynamics of complex systems.},
}
@Article{Wang_IndEngChemRes_2024_v63_p3554,
author = {Ruikun Wang and Hongbao Zhang and Dikun Hong and Shiteng Tan and
Zhenghui Zhao and Lichao Ge},
title = {{Interphase Migration of Nitrogen and the Evolution Mechanism of
Nitrogen-Containing Functional Groups in Char during Sludge Pyrolysis}},
journal = {Ind. Eng. Chem. Res.},
year = 2024,
volume = 63,
number = 8,
pages = {3554--3562},
doi = {10.1021/acs.iecr.3c04052},
}
@Article{Jiang_JMolLiq_2024_v396_p124040,
author = {Jun Jiang and Si-Yu Xu and Feng-Qi Zhao and Xue-Hai Ju},
title = {{New insights into the degradation mechanism of TNT in supercritical
water: Combining density functional theory with the reactive force
field}},
journal = {J. Mol. Liq.},
year = 2024,
volume = 396,
pages = 124040,
doi = {10.1016/j.molliq.2024.124040},
}
@Article{Li_ChemEngSci_2024_v284_p119528,
author = {Jifan Li and Xiaohui Zhang and Aimin Zhang and Hua Wang},
title = {{ReaxFF based molecular dynamics simulation of ethyl butyrate in
pyrolysis and combustion}},
journal = {Chem. Eng. Sci.},
year = 2024,
volume = 284,
pages = 119528,
doi = {10.1016/j.ces.2023.119528},
}
@Article{Xiao_ProcCombustInst_2024_v40_p105525,
author = {Hang Xiao and Zhaohan Chu and Changyang Wang and Jinghui Lu and Long
Zhao and Bin Yang},
title = {{Revealing the initial pyrolysis behavior of decalin in an experimental
study coupled with neural network-assisted molecular dynamics}},
journal = {Proc. Combust. Inst.},
year = 2024,
volume = 40,
number = {1-4},
pages = 105525,
doi = {10.1016/j.proci.2024.105525},
}
@Article{Wen_PhysChemChemPhys_2024_v26_p9984,
author = {Mingjie Wen and Xiaoya Chang and Yabei Xu and Dongping Chen and
Qingzhao Chu},
title = {{Determining the mechanical and decomposition properties of high
energetic materials ({\ensuremath{\alpha}}-RDX,
{\ensuremath{\beta}}-HMX, and {\ensuremath{\varepsilon}}-CL-20) using
a neural network potential}},
journal = {Phys. Chem. Chem. Phys.},
year = 2024,
volume = 26,
number = 13,
pages = {9984--9997},
doi = {10.1039/d4cp00017j},
abstract = {Molecular simulations of high energetic materials (HEMs) are limited
by efficiency and accuracy. Recently, neural network potential (NNP)
models have achieved molecular simulations of millions of atoms while
maintaining the accuracy of density functional theory (DFT) levels.
Herein, an NNP model covering typical HEMs containing C, H, N, and O
elements is developed. The mechanical and decomposition properties of
1,3,5-trinitroperhydro-1,3,5-triazine (RDX),
hexahydro-1,3,5-trinitro-1,3,5-triazine (HMX), and
2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) are determined by
employing the molecular dynamics (MD) simulations based on the NNP
model. The calculated results show that the mechanical properties of
{\ensuremath{\alpha}}-RDX, {\ensuremath{\beta}}-HMX, and
{\ensuremath{\varepsilon}}-CL-20 agree with previous experiments and
theoretical results, including cell parameters, equations of state,
and elastic constants. In the thermal decomposition simulations, it is
also found that the initial decomposition reactions of the three
crystals are N-NO2 homolysis, corresponding radical intermediates
formation, and NO2-induced reactions. This decomposition trajectory is
mainly divided into two stages separating from the peak of NO2:
pyrolysis and oxidation. Overall, the NNP model for C/H/N/O elements
in this work is an alternative reactive force field for RDX, HMX, and
CL-20 HEMs, and it opens up new potential for future kinetic study of
nitramine explosives.},
}
@Article{Sun_MolBaselSwitz_2023_v29_p56,
author = {Zijian Sun and Jincheng Ji and Weihua Zhu},
title = {{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}},
journal = {Mol. (Basel Switz.)},
year = 2023,
volume = 29,
number = 1,
pages = 56,
doi = {10.3390/molecules29010056},
abstract = {ReaxFF-lg molecular dynamics method was employed to simulate the
decomposition processes of IHEM-1 nanoparticles at high temperatures.
The findings indicate that the initial decomposition paths of the
nanoparticles with different sizes at varying temperatures are
similar, where the bimolecular polymerization reaction occurred first.
Particle size has little effect on the initial decomposition pathway,
whereas there are differences in the numbers of the species during the
decomposition and their evolution trends. The formation of the
hydroxyl radicals is the dominant decomposition mechanism with the
highest reaction frequency. The degradation rate of the IHEM-1
molecules gradually increases with the increasing temperature. The
IHEM-1 nanoparticles with smaller sizes exhibit greater decomposition
rate constants. The activation energies for the decomposition are
lower than the reported experimental values of bulk explosives, which
suggests a higher sensitivity.},
}
@Article{Sun_ComputTheorChem_2024_v1231_p114446,
author = {Haoshan Sun and Xiaohui Zhang and Hongxi Liu and Jifan Li and Hua Wang},
title = {{Pyrolysis and combustion reaction mechanisms of methyl palmitate with
ReaxFF-MD method}},
journal = {Comput. Theor. Chem.},
year = 2024,
volume = 1231,
pages = 114446,
doi = {10.1016/j.comptc.2023.114446},
}
@Article{Li_IntJGreenEnergy_2024_v21_p2117,
author = {Yunlong Li and Yinan Qiu and Zheng Wang and Wei Chen},
title = {{Molecular dynamics simulation of the inhibition effects of inert gases
(Ar/He/N<sub>2</sub>) on hydrogen oxidation}},
journal = {Int. J. Green Energy},
year = 2024,
volume = 21,
number = 9,
pages = {2117--2127},
doi = {10.1080/15435075.2023.2297766},
abstract = {ABSTRACT In this paper, the inhibition effects of Ar/He/N2 on the
H2-O2 system near the extended second explosion limit were
investigated by ReaxFF simulations. It was found that all three inert
gases can inhibit the reactions, delaying the initiation reaction, and
prolonging ignition delay since the generation and consumption of free
radicals such as HO2 and OH were suppressed. Further, the inhibitory
effect has the correlation of Ar <sub> He <sub>
N2. The inhibitory effect of Ar is more pronounced compared to He due
to the bigger effective radius and physical mass. Moreover, the
addition of N2 introduced extra initiation reaction (H2{\,}+{\,}N2
{\textrightarrow} NNH{\,}+{\,}H) and generated additional intermediate
products such as NNH and N2OH, which result in the weakest inhibitory
effect. Compared to diatomic inhibitors (e.g., N2), the monatomic
inhibitors such as Ar and He exhibit stronger inhibitory effects on
the hydroxide reaction under high pressure.},
}
@Article{She_Fuel_2025_v379_p132982,
author = {Chongchong She and Tiancheng Zhang and Jiaming Gao and Zhi Wang and
Shaohua Jin and Lijie Li and Junfeng Wang and Liang Song and Pengwan
Chen and Kun Chen},
title = {{Insights into the combustion mechanisms of turpentine oil based on
ReaxFF molecular dynamics simulations}},
journal = {Fuel},
year = 2025,
volume = 379,
pages = 132982,
doi = {10.1016/j.fuel.2024.132982},
}