Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

Manner, Virginia W.; Cawkwell, Marc J.; Kober, Edward M.; Myers, Thomas W.; Brown, Geoff W.; Tian, Hongzhao; Snyder, Christopher J.; Perriot, Romain; Preston, Daniel N.

doi:10.1039/C8SC00903A

Title: Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

Journal Article · Fri Mar 09 00:00:00 EST 2018 · Chemical Science

DOI:https://doi.org/10.1039/C8SC00903A· OSTI ID:1430013

Manner, Virginia W. ^[1]; Cawkwell, Marc J. ^[1]; Kober, Edward M. ^[1]; Myers, Thomas W. ^[1]; Brown, Geoff W. ^[1]; Tian, Hongzhao ^[1]; Snyder, Christopher J. ^[1]; Perriot, Romain ^[1]; Preston, Daniel N. ^[1]

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

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studied due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting the CCH₂ONO₂ moiety with other substituents, including CH, CNH₂, CNH3X, CCH₃, and PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydrogen bonding on impact sensitivity. Reactive molecular dynamics (MD) simulations of the C/H/N/O-based PETN-derivatives have been performed under cook-off conditions that mimic those accessed in impact tests. As a result, these simulations infer how changes in chemistry affect the subsequent decomposition pathways.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1430013

Report Number(s):: LA-UR-17-29886

Journal Information:: Chemical Science, Vol. 9; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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