Parallel replica dynamics simulations of reactions in shock compressed liquid benzene

Martinez, Enrique; Perriot, Romain Thibault; Kober, Edward Martin; Bowlan, Pamela Renee; Powell, Michael Stephan; Mcgrane, Shawn David; Cawkwell, Marc Jon

doi:10.1063/1.5092209

Title: Parallel replica dynamics simulations of reactions in shock compressed liquid benzene

Journal Article · Tue Jun 25 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5092209· OSTI ID:1544693

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Purdue Univ., West Lafayette, IN (United States)

The study of the long-term evolution of slow chemical reactions is challenging because quantum-based reactive molecular dynamics simulation times are typically limited to hundreds of picoseconds. In this work, the extended Lagrangian Born-Oppenheimer molecular dynamics formalism is used in conjunction with parallel replica dynamics to obtain an accurate tool to describe the long-term chemical dynamics of shock-compressed benzene. Langevin dynamics has been employed at different temperatures to calculate the first reaction times in liquid benzene at pressures and temperatures consistent with its unreacted Hugoniot. Our coupled engine runs for times on the order of nanoseconds (one to two orders of magnitude longer than traditional techniques) and is capable of detecting reactions that are characterized by rates significantly slower than we could study before. At lower pressures and temperatures, we mainly observe Diels-Alder metastable reactions, whereas at higher pressures and temperatures we observe stable polymerization reactions.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001; 20170070DR

OSTI ID:: 1544693

Alternate ID(s):: OSTI ID: 1529413

Report Number(s):: LA-UR-19-20743

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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