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Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

Guo, Dezhou and Zybin, Sergey V. and Goddard, William A., III and An, Qi (2020) Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide. Journal of Physical Chemistry C, 124 (18). pp. 9787-9794. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719

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Abstract

Nitromethane (NM) is widely used in a variety of industrial applications because of its simple molecular structure and its good combustion and detonation properties. We propose to improve the detonation properties of NM by mixing it with the recently synthesized NCNO2 molecule. We used both ReaxFF reactive molecular dynamics (RMD) and quantum mechanics molecular dynamics (QMMD) to investigate the detonation properties. We find that the 1:1 mixture significantly improved detonation properties including Chapman-Jouguet (CJ) temperature, CJ pressure, and detonation velocity. This is because the number of nitrogen atoms increases the gaseous final products while producing fewer carbon clusters. The detonation properties are also enhanced by the increased initial density leading to higher gas expansion capability. Thus, NCNO₂ is a good additive to NM or a suitable replacement for liquid NM due to its simple molecular structure, huge energy release, and excellent detonation performance under low temperature conditions.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpcc.0c02010DOIArticle
ORCID:
AuthorORCID
Guo, Dezhou0000-0003-2094-9195
Goddard, William A., III0000-0003-0097-5716
An, Qi0000-0003-4838-6232
Additional Information:© 2020 American Chemical Society. Received: March 6, 2020; Revised: April 9, 2020; Published: April 10, 2020. This work is supported by the American Chemical Society Petroleum Research Fund (PRF# 58754-DNI6). The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
American Chemical Society Petroleum Research Fund58754-DNI6
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1377
Issue or Number:18
Record Number:CaltechAUTHORS:20200415-122044719
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719
Official Citation:Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide. Dezhou Guo, Sergey V. Zybin, William A. Goddard, III, and Qi An. The Journal of Physical Chemistry C 2020 124 (18), 9787-9794; DOI: 10.1021/acs.jpcc.0c02010
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102559
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:15 Apr 2020 19:52
Last Modified:11 Jul 2020 09:50

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