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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 ...
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 ...
Molecular simulations in upstream applications
(
Elsevier
, 2023 , Book chapter)
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. ...
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 ...
Graphene-based catalysts for carbon monoxide oxidation: Experimental and theoretical insights
(
Elsevier
, 2023 , Article)
Graphene-based catalysts are important in various applications ranging from hydrogen production to fuel cells and gas conversion reactions, due to their high surface area, low density, great mechanical properties, and rich ...
Theoretical investigation of the oxygen bond dissociation energies in graphene oxide
(
Institute of Electrical and Electronics Engineers Inc.
, 2016 , Conference)
The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ...
Theoretical studies of methane adsorption on Silica-Kaolinite interface for shale reservoir application
(
Elsevier B.V.
, 2021 , Article)
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 ...
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 ...
Application of DFT in iron sulfide scale removal from oil and gas wells
(
European Association of Geoscientists and Engineers, EAGE
, 2019 , Conference)
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 ...



