Molecular Dynamics Simulation of Energy-Strain Relationship of bis-Phenol-A-Polycarbonate under Uniazial Tension
(0) Molecular dynamics simulation has been applied to study the behavior of a kind of polycarbonate (PC), bis-Phenol-A-Porycarbonate, in this paper. The energy-strain curve has been educed by using COMPASS force field and NPT ensemble. The details of the energy-strain curve illustrate the change in the potential energy of the system. Etot and its components were ruleless at the elastic stage. In order to explain the strain of PBA-PC under external tension from the energy point of view, the changes of the total energy Etot and its components Ebs(bond stretch), Ebe (bending), Eto (torsion) and Evw (van der Waals) with the strain were studied. From which the detail of the relationship between the chain structure and the energy components is discussed. Material Studio 4.0 software package is used to perform the simulation work.
Polycarbonate Molecular dynamics Energy-strain
JIAN LIU WENJUN HU JIANPING WEI XIAOPING ZHAO TIENWG HE
Institute of Computer Application, China Academy of Engineering Physics (CAEP), P.O.Box 919-1201, Mi Institute of Structure Mechanics, CAEP, P.O.box 919-401,Mianyang, 621900 China
国际会议
广州
英文
887-894
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）