Rational discovery of new polymer materials for specific applications
"It has always been a dream of materials researchers to design a new material completely on paper, optimizing the composition and processing steps in order to achieve the properties required for a given application." Extracted from the article: Gerbrand Ceder, COMPUTATIONAL MATERIALS SCIENCE: Predicting Properties from Scratch, Science, 1998, 280(5366): 1099-1100
"Theory and experiment are historically the two main tools of material science, but during the last few decades, computer simulation has emerged as an increasingly important complement. In polymer science, simulations can be used to develop polymeric materials with improved properties, to optimize the geometries of macroscopic constructions, to study polymeric materials under experimentally inaccessible conditions, to explain experimentally observed phenomena and to reduce the number of required experiments." Extracted from the Chapter: U. W. Gedde et al., Simulation and Modelling of Polymers, Applied Polymer Science, Springer Nature: Switzerland, 2021
聚合物模擬與設計
發展新的模型方法（包括物理建模過程、數學分析策略、計算機程序算法）模擬研究各類真實化學結構的聚合物體系，一方面促進對一般聚合物物理現象的理解，另一方面提高對特定聚合物材料性質的預測。特別感興趣的是模擬實驗可觀測量，如結構因子|中間散射函數、密度|體積膨脹系數、過程（玻璃化轉變、熔融、結晶、物理老化）特征溫度、力學響應模量（本體模量、拉伸模量、剪切模量）|泊松比、溶度參數|相互作用參數、界面自由能|表面張力、滲透|阻隔性（擴散系數、溶解系數）等。主要的工作是結合已有分子建模、模擬和分析軟件（尤其是學術軟件）的功能優點加以靈活運用，揭示工藝過程、化學結構與物理性質之間的相互聯系，集中精力考察模型方法的適用性和有效性。最終的目的是開發分子設計的新理念，實現對體系結構相形態和材料性能的精準控制，為解決聚合物材料設計、合成制備、成型加工和應用中的實際問題服務。
所屬NSFC學科代碼
E0302工程與材料科學-有機高分子材料-高分子材料物理（高分子材料理論、計算與模擬）：高分子及其復合材料的聚集態結構與性能關系。
B0309化學-化學理論與機制-高分子物理與高分子物理化學（大分子理論、計算與模擬）：大分子的鏈行為和相互作用、不同尺度結構的演變機制與調控、微觀結構與宏觀性質關聯的本質。