The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on the “dense” (0 0 1) surface of α-quartz has been investigated by means of Density Functional Theory (DFT) for the molecular characterization of Enhanced Gas ...

Density functional theory is used to study the adsorption of natural gas components in calcite (10.4) cylindrical nanopores with 1–4 nm diameters. The change of adsorption energy with the diameter of the nanopores is studied ...

The properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional ...

The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address ...

Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy ...