This article discusses computational methods used to examine the effect of partial charge calculation methods on simulated adsorption properties of IRMOF-1, a metal-organic framework material. The researchers computed the electronic structure of IRMOF-1 using the Quantum ESPRESSO software, derived partial charges from the converged electron density maps using various calculation methods, and performed Monte Carlo molecular simulations to obtain CO2 adsorption isotherms in IRMOF-1.
The study found that different partial charge calculation methods significantly impact the simulated adsorption properties of IRMOF-1. The researchers used three different partial charge calculation methods: Bader, Lowdin, and Voronoi. They found that the choice of partial charge method can affect the adsorption capacity and selectivity of IRMOF-1 for CO2.
The researchers also investigated the effect of different force fields on the adsorption simulations. They used the TraPPE force field for CO2 and the DREIDING force field for the IRMOF-1 material. The study found that the choice of force field can also impact the adsorption properties of IRMOF-1.
The researchers concluded that the choice of partial charge calculation method and force field can significantly impact the simulated adsorption properties of IRMOF-1. They recommend that researchers should carefully choose the appropriate partial charge calculation method and force field for their specific application.
The study provides valuable insights into the effect of computational parameters on the simulation of adsorption properties of metal-organic frameworks. The findings can help researchers to optimize the simulation parameters for accurate prediction of adsorption properties of these materials.
Keywords: Electron density map, Partial charge, Density-functional theory, Pseudopotential, Lennard-Jones
