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Article
Molecular dynamics (MD) study to predict performances of a novel hexanitrohexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) energetic cocrystal under different temperatures
To estimate the influence of temperature on properties of 2,4,6,8,10,12-hexanitro- 2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) cocrystal explosive, the supercell crystal of CL-20/1,...
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Article
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study
To explore the effects of adulteration crystal defect on performances of hexanitrohexaazaisowurtzitane/octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (CL-20/HMX) cocrystal explosive, the CL-20/HMX cocrystal ...
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Article
Theoretical prediction on performance of a novel CL-20/bicyclo-HMX energetic cocrystal by MD method
In this article, a novel energetic cocrystal composed of CL-20 and bicyclo-HMX was designed. The crystal models of pure components (CL-20, and bicyclo-HMX) and CL-20/bicyclo-HMX energetic cocrystal models with...
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Article
Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation
3,4-Bisnitrofurazanfuroxan (DNTF) is a typical high energy density compound (HEDC), it has high crystal density and detonation parameters, but also high mechanical sensitivity. To decrease its mechanical sensi...
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Article
Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method
Cocrystallization technology can effectively regulate crystal structure, alter packing mode, and improve physicochemical performances of energetic materials at molecule level. CL-20/HMX cocrystal explosive has...
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Article
Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method
In this article, the CL-20/HMX cocrystal model was established and its based polymer bonded explosives (PBXs) were designed. The static performances, including mechanical properties, stability and detonation p...
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Article
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method
Crystal defect in energetic materials will directly affect its crystal structure and physicochemical properties, including mechanical sensitivity, thermal stability, mechanical properties, energetic performanc...
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Article
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method
The hexanitrohexaazaisowurtzitane/2,6-diamino-3,5-dinitropyrazine-1-oxide (CL-20/LLM-105) cocrystal models with different component ratios were established by the substitution method. The stability, sensitivit...
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Article
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method
The crystal models of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD), hexanitrohexaazaisowurtzitane (CL-20), and CL-20/TNAD cocrystal explosive with different component ratios were established. Molecular...
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Article
Molecular dynamics research on effect of do** defects on properties of PETN
To investigate the effect of do** defects on properties of pentaerythritol tetranitrate (PETN), the “perfect” and do** defective crystal models of PETN containing pentaerythritol (PE), pentaerythritol mono...
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Article
Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method
To investigate the influences of adulteration crystal defect on properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), the primitive crystal model and defective crystal models of HMX with differ...
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Article
Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation
In this article, the CL-20, TNT, HMX, CL-20/TNT, CL-20/HMX and different CL-20/TNT/HMX cocrystal models were established. Molecular dynamics method was selected to optimize the structures, predict the stabilit...
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Article
Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation
In this paper, a novel energetic cocrystal explosive consisted of CL-20 and NTO with different molar ratios was established through substitution method. Molecular dynamics method was chosen to optimize the geo...
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Article
Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation
“Perfect” and defective models of CL-20/TNT cocrystal explosive were established. Molecular dynamics methods were introduced to determine the structures and predict the comprehensive performances, including st...
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Article
Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation
In this work, a CL-20/DNB cocrystal explosive model was established and six different kinds of fluoropolymers, i.e., PVDF, PCTFE, F2311, F2312, F2313 and F2314 were added into the (1 0 0), (0 1 0), (0 0 1) crysta...
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Article
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives
In this article, different CL-20/FOX-7 cocrystal models were established by the substitution method based on the molar ratios of CL-20:FOX-7. The structures and comprehensive properties, including mechanical p...
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Article
Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation
To investigate and compare the differences of structures and properties of CL-20/TNT cocrystal and composite explosives, the CL-20/TNT cocrystal and composite models were established. Molecular dynamics simula...
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Article
Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation
To research and estimate the effects of molar ratios on structures, stabilities, mechanical properties, and detonation properties of CL-20/HMX cocrystal explosive, the CL-20/HMX cocrystal explosive models with...
