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Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics

Zhou, Tingting and Zybin, Sergey V. and Goddard, William A. and Cheng, Tao and Naserifar, Saber and Jaramillo-Botero, Andres and Huang, Fenglei (2018) Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics. Physical Chemistry Chemical Physics, 20 (6). pp. 3953-3969. ISSN 1463-9076.

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The development of new energetic materials (EMs) with improved detonation performance but low sensitivity and environmental impact is of considerable importance for applications in civilian and military fields. Often new designs are difficult to synthesize so predictions of performance in advance is most valuable. Examples include MTO (2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide) and MTO3N (2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide) suggested by Klapötke as candidate EMs but not yet successfully synthesized. We propose and apply to these materials a new approach, RxMD(cQM), in which ReaxFF Reactive Molecular Dynamics (RxMD) is first used to predict the reaction products and thermochemical properties at the Chapman Jouguet (CJ) state for which the system is fully reacted and at chemical equilibrium. Quantum mechanics dynamics (QMD) is then applied to refine the pressure of the ReaxFF predicted CJ state to predict a more accurate final CJ point, leading to a very practical calculation that includes accurate long range vdW interactions needed for accurate pressure. For MTO, this RxMD(cQM) method predicts a detonation pressure of PCJ = 40.5 GPa and a detonation velocity of DCJ = 8.8 km/s, while for MTO3N it predicts PCJ = 39.9 GPa and DCJ = 8.4 km/s, making them comparable to HMX (PCJ = 39.5 GPa, DCJ = 9.1 km/s) and worth synthesizing. This first-principles-based RxMD(cQM) methodology provides an excellent compromise between computational cost and accuracy including the formation of clusters that burn too slowly, providing a practical mean of assessing detonation performances for novel candidate EMs. This RxMD(cQM) method that links first principles atomistic molecular dynamics simulations with macroscopic properties to promote in silico design of new EMs should also be of general applicability to materials synthesis and processing.

Item Type:Article
Related URLs:
URLURL TypeDescription Information Information
Zhou, Tingting0000-0003-3934-5770
Goddard, William A.0000-0003-0097-5716
Cheng, Tao0000-0003-4830-177X
Naserifar, Saber0000-0002-1069-9789
Jaramillo-Botero, Andres0000-0003-2844-0756
Additional Information:© 2014 the Owner Societies. The article was received on 30 Oct 2017, accepted on 02 Jan 2018 and first published on 03 Jan 2018. This work was supported by ONR (N00014-12-1-0538, Cliff Bedford program manager). It was also supported by the National Natural Science Foundation of China (Grant No. 11402031 and 11521062). We thank Thomas Klapötke, Cliff Bedford, and Al Stern for suggesting this problem.
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-12-1-0538
National Natural Science Foundation of China11402031
National Natural Science Foundation of China11521062
Issue or Number:6
Record Number:CaltechAUTHORS:20180103-092521110
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:84050
Deposited By: Donna Wrublewski
Deposited On:03 Jan 2018 19:34
Last Modified:03 Oct 2019 19:14

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