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(shè)計
發(fā)展新的模型方法（包括物理建模過程、數(shù)學(xué)分析策略、計算機(jī)程序算法）模擬研究各類真實化學(xué)結(jié)構(gòu)的聚合物體系，一方面促進(jìn)對一般聚合物物理現(xiàn)象的理解，另一方面提高對特定聚合物材料性質(zhì)的預(yù)測。特別感興趣的是模擬實驗可觀測量，如結(jié)構(gòu)因子|中間散射函數(shù)、密度|體積膨脹系數(shù)、過程（玻璃化轉(zhuǎn)變、熔融、結(jié)晶、物理老化）特征溫度、力學(xué)響應(yīng)模量（本體模量、拉伸模量、剪切模量）|泊松比、溶度參數(shù)|相互作用參數(shù)、界面自由能|表面張力、滲透|阻隔性（擴(kuò)散系數(shù)、溶解系數(shù)）等。主要的工作是結(jié)合已有分子建模、模擬和分析軟件（尤其是學(xué)術(shù)軟件）的功能優(yōu)點加以靈活運用，揭示工藝過程、化學(xué)結(jié)構(gòu)與物理性質(zhì)之間的相互聯(lián)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(fā)分子設(shè)計的新理念，實現(xiàn)對體系結(jié)構(gòu)相形態(tài)和材料性能的精準(zhǔn)控制，為解決聚合物材料設(shè)計、合成制備、成型加工和應(yīng)用中的實際問題服務(wù)。
所屬NSFC學(xué)科代碼
E0302工程與材料科學(xué)-有機(jī)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(fù)合材料的聚集態(tài)結(jié)構(gòu)與性能關(guān)系。
B0309化學(xué)-化學(xué)理論與機(jī)制-高分子物理與高分子物理化學(xué)（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(jié)構(gòu)的演變機(jī)制與調(diào)控、微觀結(jié)構(gòu)與宏觀性質(zhì)關(guān)聯(lián)的本質(zhì)。