聚酰亚胺封装体性质预测

Properties prediction of polyimide packaging body

利用MS 3.0软件构造了7种聚酰亚胺(PI)封装体,对其进行了一系列的几何优化、能量优化与分子动力学优化,通过MS 3.0软件的分析模块对PI封装模型的非晶型结构、元胞参数、最终密度、内聚能密度及溶度参数进行预测,结果显示:PI封装体的密度基本相同,最大误差为1.9%;比初始密度减小了11.5%;溶度参数小于PI的理论值;在分子动力学优化过程中,键长与键角基本不发生变化;径向分布函数表明PI聚集态是一种近程有序、远程无序的非晶型结构,已经非常接近于实际的PI薄膜材料,可以用于进一步的模拟与计算.

Seven packaging bodies of PI have been designed and a series of geometric optimization, energy optimization and molecular dynamics optimization of which is carried out by MS 3.0 software. The amor- phous structure, parameters of ceil, final density, cohesive density and solution parameter of PI packaging bodies are predicted by the analysis module of MS 3.0 software. The results of simulation illustrated that the density of PI packaging bodies is similar and the maximum error is 1.9%, which reduces 11.5% than the first; The cohesive solution parameters are less than theoretic value of PI; In the process of molecule dynamics simulation, bond length and angle versus time are almost unchanged ; The results of radial distri- bution function demonstrate that there is a amorphous structure of having short-range order but without long-range order for PI, which is close to real PI thin film and is used to further simulation and calcula- tion.