POROUS ORGANIC MATERIALS FOR SEPARATION FROM MOLECULAR SIMULATIONS

Abstract

Through molecular modeling, this thesis investigates porous organic materials including dipeptides and PB-1A organic cage for water desalination and carbon dioxide separation. The dipeptides and PB-1A cage studied in this thesis are formed by discrete molecules with relatively weaker non-covalent interactions, possessing the advantage of easy processing for a wide range of potential applications. Microscopic insights into water permeation, desalination and carbon dioxide separation in porous organic materials are provided from this thesis. The in-depth quantitative understanding is helpful to better understand the microscopic structure and dynamics of water and gas molecules in porous organic materials, and would facilitate the selection and design of new porous materials for potential applications.