Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm-Reference-Cited by-同舟云学术

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Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm

Published:2024-06-28 Issue:13 Volume:20 Page:5539-5557
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xiao Yuanyuan¹²³,Zheng Mo¹²³^ORCID,Li Xiaoxia¹²³^ORCID,Ren Chunxing¹²³^ORCID

Affiliation:

1. State Key Laboratory of Mesoscience and Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China

2. University of Chinese Academy of Sciences, Beijing 100049, P. R. China

3. Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing 100190, P. R. China

Funder

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00409

Reference71 articles.

1. Recent progress in gasoline surrogate fuels

2. Numerical study on the combustion and emission characteristics of a methanol/diesel reactivity controlled compression ignition (RCCI) engine

3. Detailed chemical kinetic models for the combustion of hydrocarbon fuels

4. Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors

5. Challenges and perspectives of combustion chemistry research

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