Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics-Reference-Cited by-同舟云学术

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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

Published:2018 Issue:6 Volume:20 Page:3953-3969
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhou Tingting¹²³⁴⁵^ORCID,Zybin Sergey V.⁴⁵⁶⁷⁸,Goddard William A.⁴⁵⁶⁷⁸^ORCID,Cheng Tao⁴⁵⁶⁷⁸^ORCID,Naserifar Saber⁴⁵⁶⁷⁸,Jaramillo-Botero Andres⁴⁵⁶⁷⁸,Huang Fenglei⁹¹⁰²³

Affiliation:

1. Institute of Applied Physics and Computational Mathematics

2. Beijing

3. P. R. China

4. Materials and Process Simulation Center

5. 139-74

6. California Institute of Technology

7. Pasadena

8. USA

9. State Key Laboratory of Explosion Science and Technology

10. Beijing Institute of Technology

Abstract

The first-principle predicted detonation performances of two new energetic materials are comparable to HMX, making them promising.

Funder

Office of Naval Research

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07321F

Reference56 articles.

1. Y. B. Zel’dovich and A.Kompaneets , Theory of Detonation , Academic Press , New York , 1960

2. W. Fickett and W. C.Davis , Detonation , University of California Press , Berkeley , 1979

3. J. H. S. Lee , The Detonation Phenomenon , Cambridge University Press , Cambridge , 2008

4. VI. On the rate of explosion in gases

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