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

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 · Sat Feb 14 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907909· OSTI ID:22416126

Niklasson, Anders M. N. ^[1]; Dattelbaum, Dana M. ^[2]

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Weapons Experiments Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (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. 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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OSTI ID:: 22416126

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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In situ insights into shock-driven reactive flow Dattelbaum, Dana M. SHOCK COMPRESSION OF CONDENSED MATTER - 2017: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.5044769	conference	January 2018
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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACETYLENE
BORN-OPPENHEIMER APPROXIMATION
CHEMISTRY
COMPRESSION
COMPUTERIZED SIMULATION
DENSITY
ELECTRONIC STRUCTURE
LAGRANGIAN FUNCTION
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MOLECULAR DYNAMICS METHOD
MOLECULES
POLYMERIZATION
REACTIVITY
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TOLAN
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Title: Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

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