AN ADSORPTION STUDY OF BINDER POLYMERS ON TATB SURFACE USING MOLECULAR DYNAMICS
Molecular dynamics simulation has been applied to study the adsorption process of PVDF/PCTFE copolymers on TATB (001) surfaces. The copolymers were formed by PVDF and PCTFE in proportion 1:1 linking as ABABAB pattern with the degree of polymerization N ranges from 10 to 200. The equilibrium time of each chain is several hundred picoseconds, and the adsorption energy Ea increases with the distance H between the chain and the surface increased. Adsorption process occurs when H is below 10 A, and Ea tend to be zero as H is greater than 10 A. Polymers adsorbability related to the length of the chain, and a longer chain is better than a short one. Short chain has more train conformation monomers than long chain. Chain conformation changes greatly during the first hundred ps, and stabilized after 150 ps. Monomers closed to the TATB surface are easy to approach the surface, and the units far from the surface will closing to the surface by chain torsion and bond rotation. The ratio of the number of train conformation monomer with the degree of polymerization Nt/N increases with the MD simulation time increasing. A powerful soft package Material Studio 4,0 has been applied to perform the simulation work and part of the data analysis work.
Adsorption fluoric polymer, plastic bonded explosives simulation
JIAN LIU FUDE NIE JINSHAN LI XIAOPING ZHAO TIENING HE
Institute of Computer Application, China Academy of Engineering Physics (CAEP), P.O.Box 919-1201, Mi Institute of Chemical Materials, CAEP, Mianyang Sichuan province, 621900, PR China
国际会议
杭州
英文
68-73
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）