文献类型：期刊文献

中文题名：基于材料基因工程设计筛选耐高温易加工聚酰亚胺

英文题名：Design of Heat-Resistant Polyimides with Good Processability by a Materials Genome Approach

作者：张宋奇[1];朱峻立[1];王立权[1];林嘉平[1]

机构：[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

年份：2021

卷号：37

期号：1

起止页码：51

中文期刊名：高分子材料科学与工程

外文期刊名：Polymer Materials Science & Engineering

收录：CSTPCD;;EI(收录号：20210609898921);Scopus;北大核心:【北大核心2020】；CSCD:【CSCD2021_2022】；

基金：国家自然科学基金资助项目(51833003)。

语种：中文

中文关键词：聚酰亚胺;材料基因工程;耐热性;加工性能;理论模拟

外文关键词：polyimide;materials genome approach;heat resistance;processability;simulation

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.