MD-DFT Calculations on Dissociative Absorption Configurations of FOX-7 on (001)- and (101)-Oriented Crystalline Parylene Protective Membranes

• Published in: Polymers Vol. 16; no. 3; p. 438
• Main Authors: Luo, Weihui, Bian, Liang, Dong, Faqin, Nie, Jianan, Yang, Jingjie
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.02.2024
• Subjects: 1,1-diamino-2,2-dinitroethylene; Absorption; Adsorption; Analysis; Charge transfer; Configurations; Decomposition; Decomposition (Chemistry); Density functional theory; Density functionals; Explosives; Hydrocarbons; Mathematical analysis; membrane; Membranes; Membranes (Technology); Molecular dynamics; Molecular orbitals; Nitrogen dioxide; Nucleation; Parylenes; Phase transitions; poly-para-xylylene; Polymers; Properties; Simulation; Surface chemistry; Toluene; China; membrane; poly-para-xylylene; 1,1-diamino-2,2-dinitroethylene; molecular dynamics; density functional theory

Crystalline poly-para-xylylene (parylene) has the potential for use as a protective membrane to delay the nucleation of explosives by separating the explosives and their decomposition products to decrease the explosive sensitivity. Here, molecular dynamics (MD) and density functional theory (DFT) te...