Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopy

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

doi:10.1063/1.5092242

Title: Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopy

Journal Article · Thu May 23 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5092242· OSTI ID:1532719

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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)

We probe shock-induced chemistry in two organic liquids by measuring broadband, midinfrared absorption in the 800–1400 cm^–1 frequency range. To test this new method and understand the signatures of chemical reactions in time resolved vibrational spectra, we compared liquid benzene shocked to unreactive conditions (shocked to a pressure of 18 GPa for a duration of 300 ps) to nitromethane under reactive conditions (25 GPa). We see clear signatures of shock-induced chemistry that are distinguishable from the pressure- and temperature-induced changes in vibrational mode shapes. While shocked benzene shows primarily a broadening and shifting of the vibrational modes, the nitromethane vibrational modes vanish once the shock wave enters the liquid and simultaneously, a spectrally broad feature appears that we interpret as the infrared spectrum of the complex mixture of product and intermediate species. To further interpret these measurements, we compare them to reactive quantum molecular dynamics simulations, which gives qualitatively consistent results. As a result, this work demonstrates a promising method for time resolving shock-induced chemistry, illustrating that chemical reactions produce distinct changes in the vibrational spectra.

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

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

Grant/Contract Number:: 89233218CNA000001; 20170070DR

OSTI ID:: 1532719

Alternate ID(s):: OSTI ID: 1515577

Report Number(s):: LA-UR-19-20976

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 20; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
mid-infrared
time-resolved chemistry
explosives
ultrafast spectroscopy
nitromethane

Title: Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopy

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