Citation: Tai Ning LIANG, Xiang Yu ZHANG, Xiao Zhen YANG. Molecular Dynamics Simulation of Glass Transition Behavior of Polyimide Ensemble[J]. Chinese Chemical Letters, ;2001, 12(9): 827-828. shu

Molecular Dynamics Simulation of Glass Transition Behavior of Polyimide Ensemble

1.
State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080;
2.
Institute of Chemistry & Engineering, Heilongjiang University, Harbin 150089

Received Date: 10 January 2001

Fund Project: This project has been supported by the National Natural Science Foundation, China Special Funds for Major State Basic Research Project (G1999064800). The authors wish to thank Prof. Ye Cheng for providing the experiment data.

The effect of chromophores to the glass transition temperature of polyimide ensemble has been investigated by means of molecular dynamics simulation in conjunction with barrier analysis. Simulated Tg results indicated a good agreement with experimental value. This study showed the MD simulation could estimate the effect of chromophores to the Tg of polyimide ensemble conveniently and an estimation approach method had a surprising deviation of Tg from experiment. At the same time, a polyimide structure with higher barrier energy was designed and validated by MD simulation.
- Glass transition temperature,
- molecular dynamics simulation
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