This study examines the effect of different partial charge calculation methods on the adsorption properties of IRMOF-8, a metal-organic framework material. Researchers used computational methods to calculate the electronic structure of IRMOF-8, derive partial charges from electron density maps, and perform Monte Carlo molecular simulations to obtain CO2 adsorption isotherms.
The study found that different partial charge calculation methods can significantly impact the predicted adsorption properties of IRMOF-8. The researchers used various computational methods to calculate the electronic structure of IRMOF-8, derive partial charges from electron density maps, and perform Monte Carlo molecular simulations to obtain CO2 adsorption isotherms.
The study highlights the importance of using appropriate partial charge calculation methods when modeling adsorption properties of metal-organic frameworks. The researchers found that different partial charge calculation methods can lead to significant differences in the predicted adsorption properties of IRMOF-8.
The study also provides a detailed description of the computational methods used to calculate the electronic structure of IRMOF-8, derive partial charges from electron density maps, and perform Monte Carlo molecular simulations to obtain CO2 adsorption isotherms. The researchers used various computational methods to calculate the electronic structure of IRMOF-8, derive partial charges from electron density maps, and perform Monte Carlo molecular simulations to obtain CO2 adsorption isotherms.
Keywords: Adsorption, Monte Carlo, Partial charges, Electron density, Quantum ESPRESSO
