Multi-scale Simulation Model on the Co-polymerization Between Ethylene and Propylene

作者：Liu Yu Hua; Liu Hong; Liu Jing Yao; Lu Zhong Yuan^*

来源：Chemical Journal of Chinese Universities, 2011, 32(2): 332-338.

• Free-radical polymerization
• Rate constant
• Polymerization probability

A combined quantum chemical and transition state theory rate constant calculation scheme was performed on different radical reactions involving ethylene and propylene to calculate the rate constants, by which, normal polymerization probabilities (P-ijl) were defined. Using these polymerization probabilities, we proposed a coarse-grained molecular dynamics simulation model to study the co-polymerization between ethylene and propylene. The results show that the rate constants and the number of monomers around the chain radical ends strongly influence the chain length distribution and the segment distribution along the chain back-bone.

• 出版日期2011-2-10
• 单位吉林大学