CAS OpenIR
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
Li, Xiaoxia1,2,3; Zheng, Mo1,2; Ren, Chunxing1,2; Guo, Li1,2,3
2021-08-05
Source PublicationENERGY & FUELS
ISSN0887-0624
Volume35Issue:15Pages:11707-11739
AbstractThe methodology development and applications of ReaxFF molecular dynamics (ReaxFF MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic systems are reviewed. Particular attention is given to the large-scale ReaxFF MD simulation method of similar to 10,000 atoms and practical simulation strategies to overcome the temporal-spatial limits as much as possible. High-performance computing codes running on CPU cluster/supercomputers and on GPU were overviewed. GPU-enabled code like GMD-Reax is revolutionizing large-scale ReaxFF MD simulations to run mainly on a single GPU. A step-forward for reaction analysis was achieved in the code of VARxMD to reveal detailed reactions based on the identification of bond types and unique species that allows for categorization of reaction species and pathways through structure searching of reaction sites and reactants/products. Efforts for extracting rate constants and kinetics modeling from unperturbed kinetics of ReaxFF MD simulations are reviewed, and challenges remain. The important factors of model scale effects, elevated simulation temperature, and possible validation of ReaxFF MD reaction simulation results theoretically and experimentally are illustrated and discussed. The novel hybrid simulation strategies proposed recently that may expand applications of ReaxFF MD to connect with realistic scenarios of engine combustion and relevant chemical effects on aerospace vehicle materials are briefed. The simulation practices of large-scale ReaxFF MD in understanding the similarities and differences of reactivity and reaction mechanisms in pyrolysis of liquid hydrocarbon fuels, solid fuels (coal, biomass, polymer), and energetic materials of CL-20 and its cocrystals are briefly described, which indicates that large-scale ReaxFF MD simulations are a feasible and straight means to capture the dynamics of an almost entire reaction process and to evaluate reactivity of organic systems computationally. There is still a great deal of work to be done to push the boundaries of ReaxFF MD simulations forward. With the constant improvement of the ReaxFF force field and reaction analysis capability, ReaxFF MD playing a key role in understanding reaction mechanisms and its potential in kinetics modeling of pyrolysis and oxidation of various fuels can be expected.
DOI10.1021/acs.energyfuels.1c01266
Language英语
WOS KeywordHIGH-TEMPERATURE OXIDATION ; SHOCK-TUBE MEASUREMENTS ; FORCE-FIELD ; COAL PYROLYSIS ; N-DODECANE ; REACTION-MECHANISMS ; THERMOPHYSICAL PROPERTIES ; AUTOMATED DISCOVERY ; CATALYTIC CRACKING ; INITIAL REACTIVITY
Funding ProjectNational Key Research and Development Plan of China[2016YFB0600302] ; National Natural Science Foundation of China[21373227] ; National Natural Science Foundation of China[91434105] ; National Natural Science Foundation of China[91641102] ; National Natural Science Foundation of China[21606231] ; National Science and Technology Major Project[2017-III-0007-0032] ; Youth Innovation Promotion Association CAS ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21040400] ; China's State Key Laboratory of Multiphase Complex Systems[MPCS-2012-A-05]
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Key Research and Development Plan of China ; National Natural Science Foundation of China ; National Science and Technology Major Project ; Youth Innovation Promotion Association CAS ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China's State Key Laboratory of Multiphase Complex Systems
WOS IDWOS:000683814800007
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/49869
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Xiaoxia; Zheng, Mo
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Li, Xiaoxia,Zheng, Mo,Ren, Chunxing,et al. ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion[J]. ENERGY & FUELS,2021,35(15):11707-11739.
APA Li, Xiaoxia,Zheng, Mo,Ren, Chunxing,&Guo, Li.(2021).ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion.ENERGY & FUELS,35(15),11707-11739.
MLA Li, Xiaoxia,et al."ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion".ENERGY & FUELS 35.15(2021):11707-11739.
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