Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics
| Autor: | Tao Cheng, Fenglei Huang, Andres Jaramillo-Botero, Sergey V. Zybin, Saber Naserifar, William A. Goddard, Tingting Zhou |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
010304 chemical physics Detonation velocity Detonation General Physics and Astronomy Too slowly 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular dynamics Quantum mechanics 0103 physical sciences Sensitivity (control systems) Physical and Theoretical Chemistry ReaxFF Chemical equilibrium 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 20:3953-3969 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c7cp07321f |
| Popis: | 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 Klapotke 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-1, while for MTO3N it predicts PCJ = 39.9 GPa and DCJ = 8.4 km s-1, making them comparable to HMX (PCJ = 39.5 GPa, DCJ = 9.1 km s-1) 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|