Molecular dynamic simulations on TKX-50/HMX cocrystal
نویسندگان
چکیده
منابع مشابه
Molecular dynamic simulations on TKX-50/RDX cocrystal.
Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechani...
متن کاملMolecular dynamic simulations on TKX-50/HMX cocrystal
Dihydroxylammonium 5,50-bistetrazole-1,10-diolate (TKX-50) is a newly synthesized explosive with excellent comprehensive properties. Cyclotetramethylenetetranitramine (HMX) is currently one of the highest energy explosives used around the world. TKX-50/HMX cocrystal can improve the defects of TKX-50 and HMX and vastly expand their application scope. TKX-50 and HMX supercell structures and TKX-5...
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The compatibilities of polymer blends, Polypropylene(PP) and Polyamide12(PA12), was simulated by molecular dynamics(MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters(δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscri...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2017
ISSN: 2046-2069
DOI: 10.1039/c6ra26146a