Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFF<sub>CHO</sub>-S22 Force Field for C/H/O Systems with Enhanced Accuracy-Reference-Cited by-同舟云学术

Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFF_CHO-S22 Force Field for C/H/O Systems with Enhanced Accuracy

Published:2024-06-13 Issue:25 Volume:128 Page:5065-5076
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Wang Qingqing¹,He Qi¹,Xiao Bin¹,Zhai Dong¹^ORCID,Shen Yiheng¹,Liu Yi¹²^ORCID,Goddard William A.²^ORCID

Affiliation:

1. Materials Genome Institute, Shanghai Engineering Research Center for Integrated Circuits and Advanced Display Materials, Shanghai University, Shanghai 200444, China

2. Materials and Process Simulation Center (MSC), California Institute of Technology, Pasadena, California 91125, United States

Funder

National Key Research and Development Program of China

Division of Chemical, Bioengineering, Environmental, and Transport Systems

National Natural Science Foundation of China

Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing

Shanghai Technical Service Center of Science and Engineering Computing, Shanghai University

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c01924

Reference70 articles.

1. Progress in detailed kinetic modeling of the combustion of oxygenated components of biofuels

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4. Predictive a priori pressure-dependent kinetics

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