Interfacial Barriers to Transport in Nanomaterials

该项目旨在通过揭示对分子从纳米结构中进入和退出至关重要的界面障碍，在无序纳米多孔材料的输运建模方面取得突破性进展。预期的结果是一个有效的新的模拟工具，可以同时量化界面输运阻力和系统大小相关的内部输运系数。这是为了通过模拟和实验来实现目标气体在具有明显不同纳米结构的碳中的吸附和动力学，从而实现对膜分离、动力学分子筛分、催化、气体和电化学储能等一系列新兴纳米技术的优化设计。

This project aims to make ground-breaking advances in the modelling of transport in disordered nanoporous materials by uncovering the interfacial barriers that are critical to the entry and exit of molecules from their nanostructure. The expected outcome is an efficient new simulation tool to simultaneously quantify interfacial transport resistances and system size-dependent internal transport coefficients. This is intended to be achieved through simulations and experiments on the adsorption and dynamics of targeted gases in carbons with distinctly different nanostructures, enabling the optimal design of a wide range of emerging nanotechnologies for membrane separations, kinetic molecular sieving, catalysis, and gas and electrochemical energy storage.