金属铜与聚苯酰亚胺表面相互作用的理论模拟

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

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

Molecular mechanics simulation is used to study the static behavior of a metal Cu monolayer on the trilayer model of pyrometallic dianhydride\|oxydianiline(PMDA\|ODA). It is shown that the monolayer forms aggregates on the surface of PMDA\|ODA. The reason is that the cohesive interaction between Cu atoms is stronger than the adhesive interaction between the Cu monolayer and the surface of PMDA\|ODA. 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/PMDA\|ODA interface is studied.