Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials

Computational chemistry has made tremendous impact on the development of zeolite materials. Molecular dynamics (MD), Monte Carlo (MC), quantum chemistry (QC), and quantum chemical molecular dynamics (QCMD) methods have been applied to the studies of diffusion processes, adsorption characteristics, catalytic reaction mechanism, synthesis processes, acidic properties, etc. in zeolite materials. However, these traditional approaches are not able to accommodate complicated realistic systems because of their approximations and of the limitation of calculation models. To establish a novel computational chemistry approach for exploring new physico-chemical properties of zeolite materials, we have developed a novel dual ensemble MD (DEMD) program and original tight-binding QCMD program, 'Colors'. The DEMD program can perform the permeation and separation dynamics simulation considering the gradient of chemical potential in a simulation cell. Colors program is over 5000 times faster than the traditional first-principles QCMD simulator. Hence, it enables us to employ more realistic large-scale models. Furthermore, we have also performed large-scale QC calculations based on the density functional theory (DFT) with a whole unit cell model of a zeolite material considering the periodic boundary condition (PBC). In this review, we put forward the application of our novel theoretical approaches for studying physico-chemical properties of zeolite materials.