Monte Carlo Simulation to Predict Metal Organic Framework Structures

Metal Organic Framework (MOF) is an emerging class of crystalline porous material with large and complex unit cell, consist of sub building blocks of metal clusters and bridging organic linkers. MOF linkers are often functionalized aimed to fine-tune its physical and chemical properties. They were prefabricated to a new MOF by post synthetic modification, allowing coordinating groups to be introduced into the pores of a framework structure, or exchange of guest molecules. To identify the new MOF structure from experimental data, simple Monte Carlo algorithm can be used to predict the structure changes inside its complex framework.