PI/α-Al_2O_3和PI/SiO_2表面结合能的分子模拟

Molecular Simulation of Binding Energy of PI/α-Al_2O_3 and PI/SiO_2 Surface

利用M ateria ls S tud io 3.0分别模拟了聚酰亚胺(P I)/-αA l2O3和聚酰亚胺(P I)/S iO2材料体系的表面结合能,结果表明,在(012)晶面,6.0 nm×4.0 nm范围内,随着纳米颗粒超晶格尺寸增大,P I/-αA l2O3结合能增加,P I/S iO2体系结合能变小;悬挂在-αA l2O3和S iO2(012)晶面上的H原子对体系总能量及结合能有明显影响,-αA l2O3和S iO2纳米颗粒掺杂主要通过分子间作用力与P I相复合。

The PI/hybrid inorganic nanoparticle materials have excellent mechanics, electricily, optics and thermodynamic performance, and it has attracted much attention in the field of materials science research. In this paper, the surface binding energy of PI/α-Al2O3 and PI/SiO2 composite systems were simulated respectively by Materials Studio 3.0. The results of simulation show that with an increase of nanoparticle superlattice size, the binding energy of PI/α-Al2O3 increases and that of PI/SiO2 decreases in the range of 6.0 nm × 4.0 nm area on crystal surface （012）. The H atoms hanging on the crystal surface （012） of α-Al2O3 and SiO2 have a great effect upon the total energy and binding energy of the system, and the conclusion is that the doping nanoparticle α-Al2O3 and SiO2 mainly combine with PI through intermolecular force.