基于统计力学理论的经典密度泛函理论(Classical density functional theory,CDFT)是研究界面现象的一种极具潜力的方法.该方法主要针对表界面体系,是预测非均匀流体的微介观结构和性质的强有力工具.在保证相同计算精度的前提下,CDFT比分子模拟具有更高的计算效率.相比于传统的解析方法,其能够更精细地描述分子结构及分子间相互作用的影响.且CDFT与流体力学、反应动力学、化工热力学等相兼容,是"三传一反"理论体系的延伸与扩充.通过数十年的研究与发展,CDFT在模型开发与构建、加速算法等方面都取得了长足的进步,也初现了相应的计算软件.本文综述了CDFT的发展及其在流体界面中的多项应用:高性能吸附分离材料,电化学储能材料,高分子刷接枝改性技术和化学增强采油技术.
Abstract
The classical density functional theory(CDFT)based on statistical mechanics theory is a highly promising method for studying interface phenomena.This method is mainly aimed at surface interface systems and is a powerful tool for predicting the microstructure and properties of non-uniform fluids.Under the premise of ensuring the same computational accuracy,CDFT has higher computational efficiency than molecular simulation.Compared to traditional analytical methods,it can more finely describe the effects of molecular structure and intermolecular interactions.Moreover,CDFT is compatible with fluid mechanics,reaction kinetics,chemical thermodynamics,and other fields,and is an extension and expansion of the"three-transfer and one-inverse"theoretical system.Through decades of research and development,CDFT has made significant progress in model development and construction,accelerated algorithms,and has also developed corresponding computing software.This article reviews the development of CDFT and its multiple applications in fluid interfaces:high-performance adsorption separation materials,electrochemical energy storage materials,polymer brush interface modification technology,and chemical enhanced oil recovery technology.
关键词
经典密度泛函理论/流体界面/储能材料/吸附分离/高分子刷
Key words
classical density functional theory/fluid interfaces/energy storage materials/adsorption separation/polymer brushes
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