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7701579 
Journal Article 
Molecular dynamics simulation of binding energy of TATB-based PBX 
Huang, YC; Hu, YJ; Xiao, JJ; Yin, KL; Xiao, HM; , 
2005 
Yes 
Acta Physico - Chimica Sinica
ISSN: 1000-6818 
PEKING UNIV PRESS 
BEIJING 
425-429 
WOS:000228546800016 
The interactions between four fluorine-polymers, i.e. polyvinylidene fluorine (PVDF), polychlorotrifluoroethylene(PCTFE), fluorine rubber(F-2311),fluorine resin(F-2314) and TATB(1,3,5-triamino-2,4,6-trinitrobenzene) crystal have been simulated by molecular dynamics(MD). The results show that the order of binding energies for four fluorine-polymers with TATB are as following: PVDF > F-2311 > F-2314 > PCTFE. The abilities of different TATB crystal surfaces to combine fluorine-polymers decrease as following: (001)>(010)> (100). Binding energy is mainly determined by intermolecular hydrogen bond.