Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

Cawkwell, M. J.; Niklasson, Anders M. N.; Dattelbaum, Dana M.

doi:10.1063/1.4907909

Title: Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

Journal Article · Fri Feb 13 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907909· OSTI ID:1468565

Cawkwell, M. J. ^[1]; Niklasson, Anders M. N. ^[1]; Dattelbaum, Dana M. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. Here, the application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Laboratory Directed Research and Development program

Grant/Contract Number:: 20110012DR; AC52-06NA25396

OSTI ID:: 1468565

Alternate ID(s):: OSTI ID: 1420503

Report Number(s):: LA-UR-14-28439

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 6; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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