Nano/Meso-porous materials with large specific surface area and high pore volume are considered as excellent gas adsorption and storage matters. Meanwhile, the nuclear fission product gas with the major components of noble gases can be radioactive and environmentally harmful. The objective of this project is to develop robust, high-efficiency materials for capture of fission product gases such as He, Xe and Kr, and other relevant applications. The fundamental thermodynamic and kinetic properties of porous materials, as well as their adsorption performance in harsh environment (high temperature, high pressure, radioactive, etc.) have been studied. In the current work, carbon nanotubes (CNT), boron nitride nanotubes (BNNT), mesoporous silica MCM-41, and zeolites have been computationally modeled and tested in multi-scales utilizing a combination of quantum chemistry, molecular dynamics and Monte Carlo method techniques. More materials have been scheduled for further research and screening.
This project is supported by the Department of Energy.