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Citation: FU Yi-Zheng, LIU Ya-Qing, MEI Lin-Yu, LAN Yan-Hua. Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 187-190. doi: 10.3866/PKU.WHXB20090134 shu

Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al

1.
Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, P. R. China

Received Date: 6 June 2008
Available Online: 20 October 2008

The binding energies and mechanical properties of the interface layer constructed by hydroxy-terminated polybutadiene(HTPB) and different crystal faces (001, 011, 221) of Al at 250, 300, 350, 400, 450 K were simulated bymolecularmechanics (MM) andmolecular dynamics (MD)with COMPASS force field. The simulation results showed that the (011) surface had the greatest binding energy at 400 K. The order from superior to inferior of the mechanical properties is as follows: (011)>(221)>(001), and the higher the binding energy, the better the mechanical property.
- Hydroxy-terminated polybutadiene; Molecular dynamics simulation; Mechanical property; Polymer
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