Theoretical Study of the Interfacial Force-Field, Thermodynamic   Property, and Heat Stress for Plastic Bonded Explosives

doi:10.1021/acs.jpcc.6b11203

CORC > 北京大学 > 工学院

	Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives
	Long, Yao ; Chen, Jun
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017
关键词	MOLECULAR-DYNAMICS SIMULATIONS BRILLOUIN-ZONE INTEGRATIONS AUGMENTED-WAVE METHOD ENERGETIC MATERIALS DESENSITIZING MECHANISM ATOMISTIC SIMULATION SPECIAL POINTS ALL-ATOM REAXFF STATE
DOI	10.1021/acs.jpcc.6b11203
英文摘要	The force-fields across the TATB/(paraffin, fluoropolymer), RDX/TATB, RDX/graphite and fluoropolymer/graphite interfaces are obtained by first-principles calculations and parameter optimization. Based on them, the composite materials are simulated in atomistic scale, and a set of thermodynamic properties are calculated, including the heat capacity, thermal expansion coefficient, Gruneisen coefficient, isothermal curve, Hugoniot curve, pressure field, and tension field. We find that the thermal expansion coefficient difference across the explosive/additive interface induces interfacial tension in warming process, the interfacial tension induces positive pressure on the explosive particle, and the positive pressure restrains the thermal expansion of the composite material. A physical picture to describe the influence mechanism of the interface effect on the composite property is obtained.; National Natural Science Foundation of China [11474028, 11572053]; Development Foundation of China Academy of Engineering Physics [2014A0101004]; Science Challenging Program; SCI(E); ARTICLE; 5; 2778-2788; 121
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/475183]
专题	工学院
推荐引用方式 GB/T 7714	Long, Yao,Chen, Jun. Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017.
APA	Long, Yao,&Chen, Jun.(2017).Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives.JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Long, Yao,et al."Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives".JOURNAL OF PHYSICAL CHEMISTRY C (2017).