The absorption characteristics and the structure at (0,0,1) plane of the 1,3,5-triamino-2,4,6-trinitrobenzene crystals of alternative copoly(vinylidene fluoride-chlorotrifluoroethylene) with various degree of polymerization has been studied by molecular dynamics (MD) simulations using compass forcefield and NVT ensemble model. The results show that the adsorbed alternative copolymer chain structured with 100 chain elements possessed a train’s conformation onto TATB surface in moderate temperature range, 300～320 K, owing to its efficient surface activity. The MD simulation results of the absorption behavior of multi-chains of copoly(VDF/CTFE) structured with 10 chain element confirmed that the chains have high surface active performance as individuals sorption. Moreover, when the model includes alternative copoly-mer chain structured with 50 chain elements and 50 solvent molecules, the ability of absorption to the TATB surface of copoly(VDF/CTFE) chain was much decreased. In this case, the adsorbed copoly(VDF/CTFE) chain shows tail’s conformation.

Key words: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), copoly(vinylidene fluoride-chlorotrifluoroethylene), adsorption, molecular dynamics (MD)