Derivation of new interatomic potential for flexible metal-organic frameworks: a pre-requisite for understanding swelling under adsorption conditions

摘要

A new force field for describing flexible metal-organic framework and host-guest interactions with CO2 has been developed,. Further insights into the key features of this class of materials are gleaned from constant pressure energy minimizations and canonical Monte Carlo simulations on CO2 adsorption in the chromium teiephthalate, MIL-53.