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

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.

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.