تصفح Research Units حسب الموضوع "DFT"
السجلات المعروضة 1 -- 12 من 12
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Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2021 , Article)In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ... -
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
( Elsevier B.V. , 2019 , Article)The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ... -
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
( Elsevier B.V. , 2019 , Article)Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ... -
Effects of potassium hydroxide and aluminum oxide on the performance of a modified solvay process for CO2 capture: A comparative study
( John Wiley and Sons Ltd , 2021 , Article)In a previous work, the overall performance of modified Solvay process was investigated in the absence of ammonia, where carbon dioxide and brine treatments were accomplished in a single reaction and in the presence of ... -
First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide
( Elsevier , 2020 , Article)Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used ... -
A gossypol derivative as an efficient corrosion inhibitor for St2 steel in 1 M HCl + 1 M KCl: An experimental and theoretical investigation
( Elsevier B.V. , 2021 , Article)Currently, there are several types of corrosion inhibitors were studied. The new type of corrosion inhibitor based on a gossypol derivative was first introduced. The anti-corrosion performance of 6-aminopenicillanic acid ... -
Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
( Wiley-Liss Inc. , 2019 , Article)Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are ... -
One minute microwave synthesis of [O2N-Ph-CH2-Py = N(Me)2]+[Cl]− ionic liquid: XRD/HSA-interactions, physicochemical, optical, thermal and A DFT/TD-DFT analysis
( Elsevier , 2021 , Article)1-(4-nitrobenzyl)-4-dimethylaminopyridinium chloride, [O2N-Ph-CH2-Py = N(Me)2]+[Cl]−, was made available in good yield and within one minute using microwave assisted reaction (MW). The ionic liquid product resonance structure ... -
Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
( Elsevier , 2021 , Article)In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, ... -
Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds
( Elsevier B.V. , 2021 , Article)This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-o ... -
Synthesis and performance evaluation of poly (acrylamide-co-malonic acid) as FeS scale inhibitor: experimental and theoretical investigations
( Institute for Ionics , 2023 , Article)This article reports on poly (acrylamide-co-malonic acid) and poly(AM-co-MAc) copolymers that inhibit the iron sulfide scale. The iron sulfide scale is considered as one of the most challenging oilfield scales to dissolve ... -
Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries
( MDPI , 2022 , Article)Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the ...