金属有机框架吸附性质的非平衡态研究

项目名称： 金属有机框架吸附性质的非平衡态研究

项目编号： No.21506051

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 刘宇

作者单位： 华东理工大学

项目金额： 21万元

中文摘要： 金属有机框架是一种新型的高性能吸附材料。对其非平衡态属性，尤其是吸附动力学性质的预测在该材料的设计和实际应用过程中有着极其重要的意义。由于受到计算速度的限制，传统的模拟方法很难有效地处理吸附过程中的界面效应和多尺度效应。本项目拟结合动态经典密度泛函理论和吸附动力学模型来预测金属有机框架的吸附动力学性质。即采用微介观尺度的动态经典密度泛函理论替代传统模型中的半经验方法，建立宏观吸附动力学模型中的吸附速率-吸附量的函数关系，最终将传统的半经验方法发展为预测型理论。该理论将被应用于金属有机框架非平衡态吸附性质的预测，成为“先筛选后合成”路线中的非平衡态筛选模块。另一方面，本项目中将建立的三维动态经典密度泛函理论，正是当前经典密度泛函理论体系中所缺失的一环，对于完善经典密度泛函理论有重要理论意义。

中文关键词： 金属-有机骨架材料；多尺度；密度泛函理论；气体吸附；分子动力学

英文摘要： Metal-organic framework is a new high-performance adsorption material. The prediction of its non-equilibrium properties, especially the sorption kinetics, plays an important role in its designing and real applications. Due to the restriction of computational speed, it is difficult for conventional simulations to handle the interfacial and multi-scale effect existing in adsorption process. This project will combine the dynamic classical density functional theory and the adsorption kinetics model to predict the properties of adsorption kinetics. The conventional semi-empirical method will be replaced by the dynamic classical density functional theory to establish the function relationship between adsorption rate and adsorption amount and finally taken the semi-empirical method to a predictive theory. The theory will be applied to the prediction of Metal-organic framework in non-equilibrium conditions and become a non-equilibrium screening module in the “synthesis after screening” route line. On the other hand, the three dimensional dynamic density functional theory that will be developed in this project, is exactly what is missing in current classical density functional theory family, thus the project has important theoretical significance in consummating the classical density functional theory.

英文关键词： Metal-organic framework;Multiscale;Density functional theory;Gas adsorption;Molecular dynamics