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

作者：Hou, Guan-yi; Liu, Jun^*; Zhang, Li-qun^*

来源：ACTA POLYMERICA SINICA, 2023, 54(2): 166-185.

DOI：10.11777/j.issn1000-3304.2022.22181

• Materials genome initiative
• Polymeric materials
• Computational materials science
• Structure-property relationship

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. @@@ [GRAPHICS] @@@ .

• 单位
  北京化工大学