Browsing by Subject "Density functional theory"
Now showing items 1-20 of 28
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A quantum chemistry study of natural gas hydrates
( Springer Verlag , 2014 , Article)The structure and properties of natural gas hydrates containing hydrocarbons, CO2, and N2 molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages ... -
A sustainable approach to synthesize phosphonated chitosan using ball milling and its application for oilfield scale management
( Royal Society of Chemistry , 2022 , Article)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 ... -
A theoretical study of gas adsorption on calcite for CO2 enhanced natural gas recovery
( European Association of Geoscientists and Engineers, EAGE , 2019 , Conference Paper)The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on calcite (104) has been studied by means of Density Functional Theory, in order to investigate the molecular characterization of Enhanced Gas Recovery (EGR) ... -
A theoretical study of gas adsorption on calcite for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2020 , Article)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 ... -
A theoretical study of gas adsorption on α-quartz (0 0 1) for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2020 , Article)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 ... -
Application of DFT in iron sulfide scale removal from oil and gas wells
( European Association of Geoscientists and Engineers, EAGE , 2019 , Conference Paper)Scale formation including those formed by iron sulfides have been a major hassle in the upstream sector of the oil and gas industry for many decades. Iron Sulfide scales including pyrite (FeS2) and troilite (FeS) often ... -
Computational characterization of nitrogen-doped carbon nanotube functionalized by Fe adatom and Fe substituent for oxygen reduction reaction
( Elsevier B.V. , 2019 , Article)Herein we investigated how Fe-coordinated, N-doped carbon nanotubes (CNT) enhance oxygen reduction reaction (ORR) activity by comparatively studying CNT with different pyridinic and graphitic nitrogen ratios, “Fe-CNT-PA” ... -
Computational density functional theory study on the selective conversion of CO2 to formate on homogeneously and heterogeneously mixed CuFeO2 and CuO surfaces
( Elsevier B.V. , 2019 , Article)This study examines the reaction pathways for the selective conversion of CO2 to formate on the surface of mixed CuFeO2 and CuO (CFO) by employing density functional theory (DFT) calculation of the reaction energy and ... -
Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO2 conversion: A DFT study
( Elsevier , 2020 , Article)Many researches on CO2 adsorption using carbon nanotubes (CNTs) have been actively studied, but experimental and theoretical studies on CO2 conversion are still in demand. In particular, the effect of CNT wall thickness ... -
Effect of strain on gas adsorption in tight gas carbonates: A DFT study
( Elsevier B.V. , 2021 , Article)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 ... -
Effect of surface morphology on methane interaction with calcite: a DFT study
( Royal Society of Chemistry , 2020 , Article)Natural gas, consisting primarily of methane, is found in carbonate reservoirs of which calcite is major component. However, the complexity and heterogeneity of carbonate reservoirs remain a major challenge in estimating ... -
Effects of Structure and Environment on the Spectroscopic Properties of (3-Amino-Substituted-Thieno[2,3-b] Pyridine-2-yl)Pyridine/Quinolin-2-yl)(Phenyl)Methanones: Experimental and Theoretical Study
( Springer New York LLC , 2016 , Article)The electronic absorption, excitation and fluorescence properties of two 3-amino-substituted-thieno[2,3-b]pyridine/quinolin-2-yl)(phenyl)methanones; (referred to as compounds 1–2: where 3-amino-4,5,6-trimethyl-thieno[2,3 ... -
Experimental and DFT Approach on the Determination of Natural Gas Hydrate Equilibrium with the Use of Excess N2 and Choline Chloride Ionic Liquid as an Inhibitor
( American Chemical Society , 2016 , Article)This work presents the characterization of hydrate-forming conditions of a Qatari natural gas-type mixture, QNG-S1, obtained using two different experimental methods, namely, a benchtop reactor and a gas hydrate autoclave. ... -
Experimental and theoretical investigations of the effect of bis-phenylurea-based aliphatic amine derivative as an efficient green corrosion inhibitor for carbon steel in HCl solution
( Elsevier , 2023 , Article)A novel bis-phenylurea-based aliphatic amine (BPUA) was prepared via a facile synthetic route, and evaluated as a potential green organic corrosion inhibitor for carbon steel in 1.0 M HCl solutions. NMR spectroscopy ... -
Hydrogen storage in gas reservoirs: A molecular modeling and experimental investigation
( Elsevier , 2023 , Article)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 ... -
Hydrogen storage in gas reservoirs: A molecular modeling and experimental investigation
( Elsevier , 2023 , Article)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 ... -
Improving the efficiency of dye sensitized solar cells by TiO2-graphene nanocomposite photoanode
( Elsevier B.V. , 2015 , Article)Nanocomposite photoanodes were prepared by addition of graphene (GR) micro-platelets to TiO2 nanoparticulate paste. TiO2/graphene based DSSCs were fabricated using Z907 photosensitizer. Transmission electron microscope was ... -
Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study
( Elsevier B.V. , 2021 , Article)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 ... -
Inhibition of Inorganic Oilfield Scales: Theoretical Investigation
(2021 , Master Thesis)Scale deposition is a critical issue in the oil and gas exploration and production processes causing significant blocking in the tubing and consequently flow assurance and economic losses. Most studies addressing the scale ... -
Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
( Royal Society of Chemistry , 2016 , Article)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 ...