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pro vyhledávání: '"Vincent Dufour-Décieux"'
Autor:
Vincent Dufour-Décieux, Brandi Ransom, Austin D. Sendek, Rodrigo Freitas, Jose Blanchet, Evan J. Reed
Publikováno v:
Journal of chemical theory and computation.
We develop a method to construct temperature-dependent kinetic models of hydrocarbon pyrolysis, based on information from molecular dynamics (MD) simulations of pyrolyzing systems in the high-temperature regime. MD simulations are currently a key too
Hydrocarbon pyrolysis is a complex process involving large numbers of chemical species and types of chemical reactions. Its quantitative description is important for planetary sciences, in particular, for understanding the processes occurring in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cbc249b4ed48ad78000c518b24c3b94
http://arxiv.org/abs/2205.13664
http://arxiv.org/abs/2205.13664
Autor:
Qian Yang, Rodrigo Freitas, Vincent Dufour-Décieux, Enze Chen, Evan J. Reed, Carlos Sing-Long
Publikováno v:
The Journal of Physical Chemistry A. 123:1874-1881
Molecular dynamics (MD) simulation of complex chemistry typically involves thousands of atoms propagating over millions of time steps, generating a wealth of data. Traditionally these data are used to calculate some aggregate properties of the system
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or other proces
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dd7a9942e3b451fa6e2b2af0fddb5b3
http://arxiv.org/abs/2101.10996
http://arxiv.org/abs/2101.10996