Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method.
J Mol Model
; 30(9): 311, 2024 Aug 19.
Article
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| MEDLINE
| ID: mdl-39158795
ABSTRACT
CONTEXT The exploration of CL-20 eutectic has been a subject of fervent interest within the realm of high-energy material modification. Through the utilization of density functional and molecular dynamics methods, an investigation into the characteristics of hexanitrohexaazaisowurtzitane (CL-20)/2,4-dinitroanisole (DNAN) within the molar ratio range of 91-19 was conducted. This inquiry encompassed the scrutiny of molecular interaction pathway, attachment force, initiating molecular distance, unified energy concentration, and physical characteristics. Furthermore, EXPLO-5 was harnessed to prognosticate the explosion features and byproducts of unadulterated CL-20, DNAN, and CL-20/DNAN frameworks. The findings delineate a substantial differentiation in the electrostatic charge distribution on the surface between CL-20 and DNAN particles, signifying the preeminence of intermolecular interactions between disparate entities over those within similar entities, thus intimating the plausibility of eutectic constitution. Remarkably, the identification of maximal attachment force at a molar ratio of 46 suggests the heightened likelihood of eutectic formation, propelled primarily by electrostatic and van der Waals forces. The resultant eutectic explosive evinces intermediate reactivity and exemplary mechanical attributes. Moreover, the detonation achievement of the eutectic with a molar proportion of 46 straddles that of CL-20 and DNAN, representing a new type of insensitive high-energy material. METHODS:
The testing method employs the Materials Studio software and utilizes the molecular dynamics (MD) method to predict the properties of CL-20/DNAN co-crystals with different ratios and crystal faces. The MD simulation time step is set to 1 fs, and the total MD simulation time is 2 ns. An isothermal-isobaric (NPT) ensemble is used for the 2-ns MD simulation. The COMPASS force field is employed, with the temperature set to 295 K. The prediction of detonation characteristics and products is conducted using the EXPLO-5 software.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Mol Model
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2024
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Alemania