Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy

Powell, Michael Stephan; Sakano, Michael Neil; Cawkwell, Marc Jon; Bowlan, Pamela Renee; Brown, Kathryn Elizabeth; Bolme, Cynthia Anne; Moore, David Steven; Son, Steven F.; Strachan, Alejandro; Mcgrane, Shawn David

doi:10.1021/acs.jpca.0c03917

Title: Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy

Journal Article · Thu Aug 06 00:00:00 EDT 2020 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.0c03917· OSTI ID:1735915

^[1]; Sakano, Michael Neil ^[2];

^[3];

^[3]; Son, Steven F. ^[2]; Strachan, Alejandro ^[2];

^[3]

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

In this study, thin films of pentaerythritol tetranitrate (PETN) were shock compressed using the laser driven shock apparatus at Los Alamos National Laboratory (LANL). Two spectroscopic probes were available to this apparatus: visible white light transient absorption spectroscopy (VIS) from 400 to 700 nm and mid-infrared transient absorption spectroscopy (MIR) from 1150 to 3800 cm^–1. Important PETN vibrational modes are the symmetric and antisymmetric NO₂ stretches at 1280 and 1650 cm^–1, respectively, as well as CH stretches at ~2900 cm^–1. Shock strength was varied from approximately 3 to 55 GPa to span from the chemically unreactive regime to the regime in which fast chemical reaction took place on the 250 ps time scale of the measurements. VIS and MIR results suggest irreversible chemistry was induced in PETN at pressures above 30 GPa. At lower shock pressures, the spectroscopy showed minimal changes attributable to pressure induced effects. Under the higher-pressure reactive conditions, the frequency region at the antisymmetric NO₂ stretch mode had a significantly increased absorption while the region around the symmetric NO₂ stretch did not. No observable increased absorption occurred in the higher frequency regions where CH-, NH-, and OH- bond absorptions would be observed. A broad absorption appeared on the shoulder at the red-edge of the CO₂ vibrational band around 2200 cm^–1. In addition to the experiments, reactive molecular dynamics were carried out under equivalent shock conditions to correlate the evolution of the infrared spectrum to molecular processes. The simulations show results consistent to experiments up to 30 GPa but suggest that NO and NO₂ related features provided the strongest contributions to the shocked infrared changes. Proposed mechanisms for shocked PETN chemistry are analyzed as consistent or inconsistent with the data presented here. Our experimental data suggests C≡O or N₂O bond formation, nitrite formation, and absence of significant hydroxyl or amine concentrations in the initial chemistry steps in PETN shocked above 30 GPa.

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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; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; 000062867; 20170070DR

OSTI ID:: 1735915

Report Number(s):: LA-UR-20-25037

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 124, Issue 35; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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