Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique-Reference-Cited by-同舟云学术

Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique

Published:2014-06-28 Issue:7 Volume:20 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Ge Ni-Na,Wei Yong-Kai,Zhao Feng,Chen Xiang-Rong,Ji Guang-Fu

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

http://link.springer.com/content/pdf/10.1007/s00894-014-2350-1.pdf

Reference54 articles.

1. Manaa MR, Fried LE, Melius CF, Elstner M, Frauenheim T (2002) Decomposition of HMX at extreme conditions: a molecular dynamics simulation. J Phys Chem A 106:9024–9029

2. Brill TB, Brush PJ (1992) Condensed phase chemistry of explosives and propellants at high temperature: HMX, RDX and BAMO [and Discussion]. Philos Trans R Soc 339:377–385

3. Prasad K, Yetter RA, Smooke MD (1998) An eigenvalue method for computing the burning rate of HMX propellants. Combust Flame 115:406–416

4. Zhang SW, Truong TN (2000) Thermal rate constants of the NO2 fission reaction of gas phase α-HMX: a direct ab Initio dynamics study. J Phys Chem A 104:7304–7307

5. Zhang SW, Truong TN (2001) Branching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of gas-phase α-HMX: an ab Initio dynamics study. J Phys Chem A 105:2427–2434

Cited by 15 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials;International Journal of Molecular Sciences;2023-09-15

2. Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study;Computational and Theoretical Chemistry;2023-01

3. Electronegativity at the Shock Front;Propellants, Explosives, Pyrotechnics;2022-06-23

4. Ab-initio molecular dynamics study on chemical decomposition reaction of α-HMX;Chemical Physics Letters;2020-06

5. The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading;Zeitschrift für Naturforschung A;2020-02-21