Hydrogen is one of the clean energy sources that can be used instead of fossil fuel sources to reduce greenhouse emissions. However, hydrogen supply intermittency significantly reduces the deployment and reliability of ...

The development of powerful computers and molecular simulation has allowed researchers to use them to get useful information about electronic properties related to chemical and physical interactions at the molecular level. ...

For many years, the oil and gas industry has strived to develop environmentally friendly organophosphorus-based scale inhibitors. The natural polymer chitosan has recently gained significant importance for various upstream ...

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 ...

Iron sulfide scale causes major losses in both upstream and downstream sectors of the hydrocarbon industry. Pyrite is one of the most-difficult forms of iron sulfide scale from a removal point of view. Inorganic acids such ...

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 ...

Shale gas is mostly made up of methane and is currently being exploited in fulfilling the world's energy demands. Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques are employed for understanding methane ...

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 ...

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 ...

The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on calcite (104) has been studied by means of Density Functional Theory for molecular characterization of Enhanced Gas Recovery (EGR) CO2 injection. Results show ...