基于材料基因工程设计筛选耐高温易加工聚酰亚胺  

Design of Heat-Resistant Polyimides with Good Processability by a Materials Genome Approach

作　　者：张宋奇 朱峻立 王立权[1] 林嘉平[1] Songqi Zhang;Junli Zhu;Liquan Wang;Jiaping Lin(Shanghai Key Laboratory of Advanced Polymeric Materials,School of Materials Science and Engineering,East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学材料科学与工程学院上海市先进聚合物重点实验室,上海200237

出　　处：《高分子材料科学与工程》2021年第1期51-58,66,共9页Polymer Materials Science & Engineering

基　　金：国家自然科学基金资助项目(51833003)。

摘　　要：聚酰亚胺(PI)树脂在航天航空工业领域具有重要应用,被要求其兼具热稳定性和良好的加工性。但是,在耐热性能提高的同时,PI的加工性能通常会变差,这种矛盾加大了树脂设计与研发的难度。文中提出了一种基于材料基因工程的两步法筛选策略,这种新方法能加速设计兼具热稳定性和加工性的PI结构。第1步,从聚合物数据库中的化学结构提取出各种化学基元,以化学键解离能和键级作为热稳定性指标,以旋转松弛时间和零切黏度作为加工指标对化学基元进行第1次筛选,获得候选基元。第2步,通过候选基元的组合获得候选PI结构,以50%热分解温度作为热稳定性指标,以LUMO-HOMO和零切黏度作为加工性指标,筛选得到主链含二甲基硅和炔基的新型耐高温易加工的PI树脂。这一策略为快速设计兼具多种性能的新型聚合物提供了一种新方法。There are implacable contradictions in the requirements of modern industry for new polyimides(PI),such as the relationship between heat resistance and processing property.The experimental trial-and-error method is not an efficient strategy for discovering new PIs with contradictory performance.A two-step strategy based on the materials genome approach to facilitate the design of new heat-resistant PIs with good processability was developed.At the first step,ten kinds of flexible units and two kinds of rigid units were screened based on a heat-resistant feature of bond dissociation energy or bond order and a processing feature of relaxation time or zero shear viscosity.At the second step,the main chain of polyimides and end-capping agents comprising the candidate units was screened by using 50%thermal decomposing temperature,LUMO-HOMO,and zero shear viscosity as key features.The present work provides a new method for the rapid design and screening of polymeric materials with incompatible performance.

关 键 词：聚酰亚胺 材料基因工程 耐热性 加工性能 理论模拟 

分 类 号：TQ323.7[化学工程—合成树脂塑料工业]