Abstract：In this paper, structural design and performance regulation of functional materials, such as drug nanoparticles, environment and energy functional adsorption materials were reviewed. Starting from molecular scale or mesoscale modelling and simulation, qualitative or quantitative relationships between micro- and macroscopic properties of products were established and demonstrated, and examined with experiments. Besides, systematic method was explored to reveal the structure characteristics of functional material chemicals at molecular and mesoscopic scales, aiming to provide a roadmap and technical base for the oriented design and control of functional material chemicals.
Zhang Lijuan,Nie Shuyu,Xi Hongxia et al. Structural Design and Performance Regulation of Functional Material Chemicals[J]. 化学反应工程与工艺, 2015, 31(6): 481-488.
