计算材料学在高分子材料领域的研究进展与发展趋势

侯冠一; 刘军; 张立群

doi:10.11777/j.issn1000-3304.2022.22181

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计算材料学在高分子材料领域的研究进展与发展趋势

综述 | 更新时间：2023-05-22

- 计算材料学在高分子材料领域的研究进展与发展趋势
- Research Progress and Development of Computational Materials Science for the Polymeric Materials
- 高分子学报 2023年54卷第2期页码：166-185
- 作者机构：
  
  1.北京工商大学化学与材料工程学院北京 100048
  2.北京化工大学材料科学与工程学院北京 100029
  3.华南理工大学材料科学与工程学院广州 510641
- 作者简介：
  
  [ "刘军，男，1984年生. 北京化工大学教授，博士生导师. 2003~2011年，北京化工大学本硕博连读；2011~2013年，美国密歇根州立大学博士后. 曾获得国家优秀青年科学基金资助. 发表文章100余篇，单篇最高他引200余次. 研究工作被美国物理协会(American Physical Society)、纳米科技网站(Nanotechweb)等进行Highlight. 相关工作被《Nano Energy》与《Journal of Chemical Physics》选为封面论文(cover paper). 获得首届中国化工学会颁发的“中国橡胶科技创新奖”与教育部霍英东教育基金会第十七届高等院校青年教师基金资助. 主要从事高分子基纳米复合材料基因组计划：高通量计算机模拟、高通量实验与数据库，高导电与高导热高分子纳米复合材料的设计、结构与性能等方面的研究." ]
  [ "张立群，男，1969年生. 北京化工大学教授，博士生导师. 1990年，北京化工大学本科毕业，1995年，北京化工大学博士毕业. 1995年至今，北京化工大学任教. 现为中国工程院院士，华南理工大学校长，曾获得国家杰出青年科学基金资助，教育部长江学者特聘教授. 担任《高分子通报》副主编、《橡胶工业》、《弹性体》、《特种橡胶制品》、《合成橡胶工业》期刊编委会副主任委员. 《Science Bulletin》材料类副主编、《Composites Science and Technology》等编委. 已发表文章400余篇，作为第一作者或通讯联系人的SCI收录文章300余篇，入选2014~2020年Elsevier中国高被引学者(Most Cited Chinese Researchers)榜单. 100余次应邀在大型国际会议上做大会报告、邀请报告、大会共同主席和分会主席. 主持翻译国际著作1部，主编国内著作2部. 获得中国发明专利200余项. 以第一获奖人获得国家技术发明二等奖两项、国家科技进步二等奖一项. 主要从事橡胶材料科学与工程、聚合物纳米复合材料、生物基高分子材料与聚合物加工工程等方向的研究工作." ]
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2022.22181
  中图分类号：
- 纸质出版日期：2023-02-20，
  
  网络出版日期：2022-11-07，
  
  收稿日期：2022-08-31，
  
  录用日期：2022-09-13
扫描看全文
侯冠一,刘军,张立群.计算材料学在高分子材料领域的研究进展与发展趋势[J].高分子学报,2023,54(02):166-185.

Hou Guan-yi,Liu Jun,Zhang Li-qun.Research Progress and Development of Computational Materials Science for the Polymeric Materials[J].ACTA POLYMERICA SINICA,2023,54(02):166-185.
侯冠一,刘军,张立群.计算材料学在高分子材料领域的研究进展与发展趋势[J].高分子学报,2023,54(02):166-185. DOI： 10.11777/j.issn1000-3304.2022.22181.

Hou Guan-yi,Liu Jun,Zhang Li-qun.Research Progress and Development of Computational Materials Science for the Polymeric Materials[J].ACTA POLYMERICA SINICA,2023,54(02):166-185. DOI： 10.11777/j.issn1000-3304.2022.22181.

摘要

随着科技发展，计算机软硬件技术的提高大大增强了大规模并行运算的效率，使得科学家能够以相对廉价的方式调用大量算力解析高自由度体系的运行机制，为设计新的材料结构与性能提供了新思路. 作为材料基因工程(materials genome engineering，MG)数据驱动研发体系的核心部分，计算材料学(computational materials science)为多项尖端领域的材料研发提供了巨大的助力，新材料的多元化程度超过了任何一个历史时期. 本文综述了自2011年材料基因组计划(Materials Genome Initiative

MGI)发布以来，国内外学者利用计算材料学在高分子材料方面的研究进展，包括高性能弹性体材料、光学高分子材料、能源高分子材料、导热高分子材料和生物医用高分子材料. 与此同时，阐述了计算材料学未来发展趋势与面临的挑战，期望为高分子材料基因组的发展方向提供指导.

Abstract

With the development of science and technology

the improvement of computer software/hardware technology has greatly enhanced the efficiency of large-scale parallel computing

enabling scientists to use a large amount of computing power to analyze the operating mechanism of high-degree-of-freedom systems in a relatively inexpensive way

and to design new material structures and properties. Wherein

as the core of the data-driven-research system of Materials Genome Engineering (MG)

the Computational Materials Science has made great contribution to the development of novel polymeric materials that were driven by data. This paper reviews the research of polymeric materials based on domestic and foreign scholars borrowing from Materials Genome Initiative (MGI) ideas since the release of the MGI plan in 2011

including elastomeric materials

energy polymeric materials

optical polymeric materials

thermal conductive polymeric materials and biomedical polymeric materials. At the same time

this review puts forward the future development prospects of Computation Materials Science and the challenges it faces to provide basis and guidance for the development of polymeric disciplines.

关键词

材料基因组计划高分子材料计算材料学结构与性能关系

Keywords

Materials genome initiativePolymeric materialsComputational materials scienceStructure-property relationship

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