集成结构性能与真实燃烧信息的阻燃材料数据库设计构建  

Design and Construction of a Flame-retardant Materials Database Integrating Structural Performance and Real Combustion Data

作　　者：王然 付腾[1] 杨雅捷 汪秀丽[1] 王玉忠[1] Ran Wang;Teng Fu;Ya-jie Yang;Xiu-li Wang;Yu-zhong Wang(The Collaborative Innovation Center for Eco-Friendly and Fire-Safety Polymeric Materials(MOE),National Engineering Laboratory of Eco-Friendly Polymeric Materials(Sichuan),State Key Laboratory of Polymer Materials Engineering,College of Chemistry,Sichuan University,Chengdu 610064)

机构地区：[1]环境与火安全高分子材料省部共建协同创新中心,环保型高分子材料国家地方联合工程实验室,高分子材料工程国家重点实验室,四川大学化学学院,成都610064

出　　处：《高分子学报》2025年第3期420-430,共11页Acta Polymerica Sinica

基　　金：国家自然科学基金(基金号519913515,51827803)资助。

摘　　要：随着材料基因工程的发展,大数据与人工智能相结合的研究工具日渐成为材料科学发展的新范式.然而,该研究工具在预测有机高分子材料的阻燃性能时效果差.究其原因,与有机高分子材料固有性质主要由其自身结构决定不同,阻燃性不仅与材料的自身结构密切相关,还受到复杂的燃烧过程的显著影响.鉴于此,本工作提出了一种适宜于阻燃材料研究的数据库构建策略,利用数据库管理工具和虚拟燃烧器,提取聚合物结构、性能和燃烧过程数据,构建了一套基于Web界面的阻燃高分子材料数据库.该数据库不仅包含常规高分子材料数据库的材料名称、化学结构、热物性能、燃烧性能、数据源等信息,更含有聚合物真实燃烧过程中产生的热解/燃烧产物数据.该数据库为基于数据驱动的阻燃材料研发新范式提供了统一标准的、可检索的、可溯源的阻燃数据标准,为建立高质量阻燃数据集提供了基础.With the development of materials genome engineering,research tools that integrate big data and artificial intelligence have become a new paradigm in materials science.However,these tools have shown limited effectiveness in predicting the flame-retardant properties of organic polymers.The main reason is that,unlike the intrinsic properties of organic polymers,which are determined solely by their molecular structure,flame retardancy is not only highly correlated with the material’s structure but is also strongly influenced by the complex combustion process.To address this challenge,we propose a database construction strategy specifically designed for flame-retardant material research.Using database management tools and a virtual combustion generator,we extracted data on polymer structures,properties,and combustion processes and developed a web-based flame-retardant polymer database.This database includes not only conventional polymer information such as material names,chemical structures,thermophysical properties,flame-retardant performance,and data sources,but also data on pyrolysis/combustion products generated during real combustion processes.The database provides a unified,searchable,and traceable standard for flame-retardant data,laying the foundation for a data-driven research paradigm in flame-retardant material development and the creation of a high-quality flame-retardant dataset.

关 键 词：阻燃材料 结构性能 真实燃烧 数据库 材料基因 

分 类 号：TQ317[化学工程—高聚物工业] TP311.13[自动化与计算机技术—计算机软件与理论]