The Determination of Pore Shape and Interfacial Barrier of Entry for Light Gases Transport in Amorphous TEOS-Derived Silica: A Finite Element Method.

The interfacial barrier of entry for light gas transport in a nanopore was a crucial factor to determine the separation efficiency in membrane technologies. To examine this effect, amorphous silica was prepared by sol-gel process, and its characterization results revealed that the commonly used cylindrical pore shape failed to represent the adsorption behavior of gases, but instead the pore shape had to be represented by a slit pore model. A finite element method (FEM) was developed to analyze the interfacial resistance by integrating a Lennard-Jones (LJ) potential over the layer area. It was found that the strong repulsion/attraction at the pore interface could be paired with the motion energy of guest molecules to predict the ideal selectivity between gases, thereby providing a solution to preliminarily screen the separation performance among a host of membrane candidates.