PREDICTION OF ADSORPTIONS OF GASEOUS MOLECULES ON POROUS MATERIALS USING AB INITIO FORCE FIELD METHOD

摘要

Predictions of adsorption isotherms of gaseous molecules (H, CO, CH4) in porous materials (MOFs, ZIFs, Zeoliets) are broadly interested in the field of energy productions and utilizations. How to predict the adsorptions prior to experimental measurements imposes a great challenge to computational chemists. Recently we have developed a procedure to predict the adsorptions solely based on ab initio data. In this paper we present the latest results.