高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (7): 1327.

• 研究论文 • 上一篇    下一篇

寡聚物在高分子母体中的扩散──分子动力学模拟研究

于坤千, 李泽生, 李志儒, 孙家锺   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2001-08-02 出版日期:2002-07-24 发布日期:2002-07-24
  • 通讯作者: 李泽生(1954年出生),男,博士,教授,博士生导师,从事理论化学研究.E-mail:zeshengli@mail.jlu.edu.cn E-mail:zeshengli@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29892168,20073014);教育部博士学科点基金;教育部高校骨干教师基金;教育部科学技术重点项目资助

Diffusion of Oligomeric Penetrants in Rubbery Polymer Matrixes A Study of Simulation of Molecular Dynamics

YU Kun-Qian, LI Ze-Sheng , LI Zhi-Ru, SUN Jia-Zhong   

  1. Institute of Theoretical Chemistry, State key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-08-02 Online:2002-07-24 Published:2002-07-24

摘要: 应用分子动力学模拟研究甲基丙烯酸甲酯寡聚物(从单聚体到十聚体)在高分子量的聚甲基丙烯酸甲酯母体中的扩散.随着寡聚物的聚合度的增加,发现其扩散系数从单聚体到三聚体迅速减小,而从四聚体到十聚体其扩散系数几乎保持不变,与实验得到的数值在趋势上符合得很好.

关键词: 分子动力学, 模拟, 聚甲基丙烯酸甲酯, 扩散

Abstract: Molecular dynamics(MD) calculations are performed to simulate the diffusion of oligomers(from monomer to decamer) of methyl methacrylate(MMA) in polyMMAmatrix with a high molecular weight. The calculated diffusion coefficient constants are in the same trend as the experimental data with the degree of polymerization increasing. It is found that the diffusion coefficients of oligomers decrease rapidly from monomer to trimer and then keep nearly to be constant from tetramer to decamer as the degree of polymerization increases.

Key words: Molecular dynamics(MD), Simulation, PMMA, Diffusion

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