| 金属银与聚苝酰亚胺表面相互作用的模拟研究 |
| |
| 引用本文： | 侯艳君,白续铎,高金胜,庞彤心. 金属银与聚苝酰亚胺表面相互作用的模拟研究[J]. 黑龙江大学自然科学学报, 2005, 22(6): 781-784 |
| |
| 作者姓名： | 侯艳君 白续铎 高金胜 庞彤心 |
| |
| 作者单位： | 黑龙江大学,化学化工与材料学院,黑龙江,哈尔滨,150080;黑龙江大学,化学化工与材料学院,黑龙江,哈尔滨,150080;黑龙江大学,化学化工与材料学院,黑龙江,哈尔滨,150080;黑龙江大学,化学化工与材料学院,黑龙江,哈尔滨,150080 |
| |
| 基金项目： | 黑龙江省自然科学基金资助项目(E1225) |
| |
| 摘 要： | 利用分子力学模拟研究了单层金属银在双层聚苝酰亚胺的不同表面模型上的静态行为。单层银在聚苝酰亚胺“V”形开口向上的表面上形成了聚集体。数据分析表明银原子之间的内聚能小于银与聚苝酰亚胺表面之间的着附能,在内聚能和着附能中范德华力均起重要作用。通过分子动力学模拟研究了温度对银与聚苝酰亚胺表面相互作用的影响。量化计算结果表明银与聚苝酰亚胺表面之间的相互作用主要是物理作用。
|
| 关 键 词： | 分子力学 分子动力学 量化计算 金属/聚苝酰亚胺界面 |
| 文章编号： | 1001-7011(2005)06-0781-04 |
| 修稿时间： | 2004-10-15 |
Theoretical simulation of the interaction between Ag and the Perylene Polyimide |
| |
| HOU Yan-jun,BAI Xu-duo,GAO Jin-sheng,PANG Tong-xin. Theoretical simulation of the interaction between Ag and the Perylene Polyimide[J]. Journal of Natural Science of Heilongjiang University, 2005, 22(6): 781-784 |
| |
| Authors: | HOU Yan-jun BAI Xu-duo GAO Jin-sheng PANG Tong-xin |
| |
| Abstract: | Molecular mechanics simulation is used to study the static behavior of a metal Ag monolayer on the two dilayer models of Perylene Polyimide.It is shown that the monolayer forms aggregates on surface of the "V" model of Perylene Polyimide.The reason is that the cohesive interaction between Ag atoms is stronger than the adhesive interaction between the Ag monolayer and the surface of Perylene Polyimide.In the cohesion and the adhesion,the van der Waals interaction plays an important role.Furthermore,by means of molecular dynamics simulation,the temperature influence on the interaction of Ag/Perylene Polyimide interface is studied.The result of ab initio calculation shows that the main interaction of Ag/Perylene Polyimide interface is the physical interaction. |
| |
| Keywords: | molecular mechanics simulation molecular dynamics simulation ab initio calculation metal/Perylene Polyimide interface |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
