Colloquium: Dr. Li-Chiang Lin, Ohio State University

ABSTRACT:

The development of nanoporous materials such as zeolites and metal-organic frameworks (MOFs) has been contributing to advance numerous energy-related applications. To facilitate such development, computational studies play a particularly important role in identifying promising structures and achieving molecular-level understandings, serving as guidelines for future experimental synthesis and the rational design of new materials. In this presentation, I will first give an overview of our research and briefly introduce computational methods used in my group. Several on-going projects for computational discoveries of materials using state-of-the-art molecular simulations and density functional theory calculations will be then discussed. Specifically, I will talk about our recent studies on zeolite nanosheets as ultrathin-film membranes for ethanol extraction and water desalination. By employing molecular dynamics calculations, we investigate and demonstrate the potential of zeolite nanosheets in these separation applications; nanosheet membranes are found to provide orders of magnitude higher permeation fluxes compared to currently available membranes. Structure-property relationships have been also identified to facilitate the design of nanosheet membranes with improved performance. I will also introduce our study on the development of reliable molecular models. To ensure accurate predictions made by molecular simulations, we have developed a systematic and robust methodology to parameterize accurate potentials for describing guest molecules.