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中文摘要：
本项目在修正力场参数基础上，用分子动力学方法，选择若干有实际应用前景的复杂高分子体系，进行分子动力学模拟研究，寻求目前实验上还难以观测到的微观动力学规律，揭示小分子在高分子母体中的扩散机制、支链聚乙烯等结晶的微观机理及低聚物在固体表面自组装成膜的动力学机制，为合成和制备具有优异性能的高分子功能材料提供理论依据。
结论摘要：
英文主题词Molecular Dynamics, Force Field, Diffusion, Crystallization.
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期刊论文
The reorganization of the lamellar structure of a single polyethylene chain during heating: Molecula
Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction OH HBr → H
Roles of branch content and branch length in copolyethylene crystallization: Molecular dynamics simu
Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on sub
Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction C
Density functional theory and ab initio direct dynamics studies on the hydrogen abstraction reaction
Calculations of the rate constants for the hydrogen abstraction reactions C2H3 CH4 → C2H4 CH3 and C2
Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3 OH
Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction o
DFT and ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms wi
Direct dynamics study of hydrogen abstraction using density functional theory: CF3CHFCF3 O(3P) → CF3
Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl
Computational study of the rate constants and kinetic isotope effects for the CH3 HBr → CH4 Br react
李泽生的项目