Citation: Huan-yu Lei, Guo-feng Tian, Mei-feng Xiao, Xiao-lan Li, Sheng-li Qi, De-zhen Wu. Application of Molecular Simulation in the Study of Polyimide[J]. Acta Polymerica Sinica, ;2019, 50(12): 1253-1262. doi: 10.11777/j.issn1000-3304.2019.19157 shu

Application of Molecular Simulation in the Study of Polyimide

State Key Laboratory of Chemical Resource Engineering, College of Materials Science and Engineering,Beijing University of Chemical Technology, Beijing 100029

Corresponding author: Sheng-li Qi, qisl@mail.buct.edu.cn De-zhen Wu, wdz@mail.buct.edu.cn
Received Date: 19 August 2019
Revised Date: 17 September 2019

Featured by its outstanding thermo-oxidative stability and excellent mechanical properties, polyimide has aroused growing research interests. The hierarchical structure of polyimide (PI), which largely influences its thermal, mechanical, and photoelectric properties, can be well adjusted by carefully regulating the chemical composition. In this review, we primarily focus on the employment of molecular simulation for unravelling and interpreting the structure-property relationship of PI materials, and summarize the recent progress both at home and aboard on the research of multi-scale PI structures. The molecular chain structures of PI can be finely analyzed in terms of the chains conformation, characteristic ratio and torsion energy barrier, while the thermal and mechanical properties are properly explained from the perspective of molecular chain constitutions, chains movement and the packing state of PI chains. Meanwhile, the highly concerned force field has been used in molecular dynamic (MD) simulation of PI thermal-mechanical behaviours. MD simulation or Monte Carlo (MC) simulation also works well for understanding the gas separation performance of PI materials through the fractional free volume (FFV) of PI molecules or the dissolution and diffusion patterns of small molecules in novel PI framework with particular main-chain or side-chain structures. Furthermore, the studies on PI-based composites are basically concentrated on the exploration of interfacial properties between PI and other materials, including the simulated binding energy and small-scale interactions like the van der Waals forces and electrostatic interactions. The development trend of computer simulation in PI-related research is briefly discussed in the end, so as to provide valuable guidance for the performance optimization of PI materials as well as some useful thoughts on the design and preparation of functional PI molecules.
- Polyimide,
- Structure-property relationships,
- Molecular simulation
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