Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation-Reference-Cited by-同舟云学术

Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation

Published:2022-05-19 Issue:21 Volume:126 Page:3358-3372
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sasikumar Kiran¹,Ranganathan Raghavan¹^ORCID,Rokkam Srujan¹^ORCID,Desai Tapan¹,Burnes Richard²,Cross Peter²

Affiliation:

1. Advanced Cooling Technologies, Inc., Lancaster, Pennsylvania 17601, United States

2. Naval Air Warfare Center, 1900 Knox Road, China Lake, California 93555, United States

Funder

Naval Air Warfare Center, Weapons Division

National Science Foundation

Extreme Science and Engineering Discovery Environment (XSEDE)

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c00901

Reference77 articles.

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3. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

4. Computer Software Reviews. NIST Structures and Properties Database and Estimation Program

5. Database of Small Molecule Thermochemistry for Combustion

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