Research Progress and Development of Computational Materials Science for the Polymeric Materials

Guan-yi Hou; Jun Liu; Li-qun Zhang

doi:10.11777/j.issn1000-3304.2022.22181

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Research Progress and Development of Computational Materials Science for the Polymeric Materials

Review | 更新时间：2023-05-22

- Research Progress and Development of Computational Materials Science for the Polymeric Materials
- ACTA POLYMERICA SINICA Vol. 54, Issue 2, Pages: 166-185(2023)
- 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：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2022.22181
  CLC：
- Published：20 February 2023，
  
  Published Online：07 November 2022，
  
  Received：31 August 2022，
  
  Accepted：13 September 2022
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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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