高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (12): 2081.

• 研究论文 • 上一篇    下一篇

金属铜与聚苯酰亚胺表面相互作用的理论模拟

张秀斌, 李泽生, 吕中元, 于坤千, 孙家钟   

  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:2001-05-31 出版日期:2001-12-24 发布日期:2001-12-24
  • 通讯作者: 李泽生(1954年出生),男,教授,博士生导师,从事理论化学研究.E-mail:lizesheng@mail.jlu.edu.cn E-mail:lizesheng@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29892168;20073014)资助

Theoretical Simulation of the Interaction Between Cu and the Surface of Polyimides

ZHANG XiuBin, LI ZeSheng, Lü ZhongYuan, YU KunQian, SUN ChiaChung   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-05-31 Online:2001-12-24 Published:2001-12-24

PDF (PC)

被引次数

3

摘要： 利用分子力学模拟研究了单层金属铜在三层聚苯酰亚胺(PMDA-ODA)表面模型上的静态行为.结果单层铜在PMDA-ODA表面上形成了聚集体.分析表明铜原子之间的内聚能大于铜与PMDA-ODA表面之间的着附能.在内聚能中范德华力起重要作用,而在着附能中静电作用是决定因素.通过分子动力学模拟研究了温度对铜与PMDA-ODA表面相互作用的影响.

关键词: 理论模拟, 金属/聚合物界面, 相互作用

Abstract: Molecular mechanics simulation is used to study the static behavior of a metal Cu monolayer on the trilayer model of pyrometallic dianhydrideoxydianiline(PMDAODA). It is shown that the monolayer forms aggregates on the surface of PMDAODA. The reason is that the cohesive interaction between Cu atoms is stronger than the adhesive interaction between the Cu monolayer and the surface of PMDAODA. In the cohesion, the van der Waals interaction plays an important role, whereas in the adhesion, the electrostatic interaction is a dominant factor. Furthermore, by means of molecular dynamics simulation, the temperature influence on the interaction of Cu/PMDAODAinterface is studied.

Key words: Theoretical simulation, Metal/polymer interface, Interaction

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