Thermal Decomposition of Erythritol Tetranitrate: A Joint Experimental and Computational Study

Authors

Jimmie C. Oxley, University of Rhode IslandFollow
David Furman, Hebrew University of Jerusalem
Austin C. Brown, University of Rhode Island
Faina Dubnikova, Hebrew University of Jerusalem
James L. Smith, University of Rhode IslandFollow
Ronnie Kosloff, Hebrew University of Jerusalem
Yehuda Zeiri, Nuclear Research Center-Negev

Document Type

Article

Date of Original Version

8-3-2017

Abstract

Pentaerythritol tetranitrate (PETN) finds many uses in the energetic materials community. Due to the recent availability of erythritol, erythritol tetranitrate (ETN) can now be readily synthesized. Accordingly, its complete characterization, especially its stability, is of great interest. This work examines the thermal decomposition of ETN, both through experimental and computational methods. In addition to kinetic parameters, decomposition products were examined to elucidate its decomposition pathway. It is found that ETN begins its decomposition sequence by a unimolecular homolytic cleavage of the internal and external O-NO2 bonds, while the competing HONO elimination reaction is largely suppressed. The global activation energy for decomposition is found to be 104.3 kJ/mol with a pre-exponential factor of 3.72 × 109 s-1. Despite the ability to exist in a molten state, ETN has a lower thermal stability than its counterpart PETN.

Publication Title, e.g., Journal

Journal of Physical Chemistry C

Volume

121

Issue

30

Citation/Publisher Attribution

Oxley, Jimmie C., David Furman, Austin C. Brown, Faina Dubnikova, James L. Smith, Ronnie Kosloff, and Yehuda Zeiri. "Thermal Decomposition of Erythritol Tetranitrate: A Joint Experimental and Computational Study." Journal of Physical Chemistry C 121, 30 (2017): 16145-16157. doi: 10.1021/acs.jpcc.7b04668.