Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

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Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

Published:2021-05-11 Issue:19 Volume:125 Page:4233-4244
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Dufour-Décieux Vincent¹^ORCID,Freitas Rodrigo¹²,Reed Evan J.¹

Affiliation:

1. Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States

2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Funder

Air Force Office of Scientific Research

National Nuclear Security Administration

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c00942

Reference50 articles.

1. Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

2. A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

3. The ice layer in Uranus and Neptune—diamonds in the sky?

4. Formation of diamonds in laser-compressed hydrocarbons at planetary interior conditions

5. Kinetics of the hydrolytic degradation of poly(lactic acid)

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1. Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm;Journal of Chemical Theory and Computation;2024-06-28

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3. First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis;Chemical Science;2023

4. Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales Using Kinetic Models: Applications to Hydrocarbon Pyrolysis;Journal of Chemical Theory and Computation;2022-11-18

5. The Middle Science: Traversing Scale In Complex Many-Body Systems;ACS Central Science;2021-07-28

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