Browsing by Author "Aparicio, Santiago"
Now showing items 1-20 of 27
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A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
( Elsevier Inc. , 2013 , Article)Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure ... -
A molecular dynamics study on aminoacid-based ionic liquids
( Elsevier , 2016 , Article)The properties of aminoacid based ionic liquids are studied using classic molecular dynamic simulations. Ionic liquids comprising glycine, serine, alanine and phenyl alanine anions combined with 1-ethyl-3-methylimidazolium, ... -
A new three-level switched-capacitor submodule for modular multilevel converters
( Institute of Electrical and Electronics Engineers Inc. , 2016 , Conference Paper)Conventionally, only one out of the two capacitors in a three-level submodule is involved in the arm current path to generate the first non-zero voltage level (E) in modular multilevel converters (MMCs). While two capacitors ... -
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 ... -
Carbon Dioxide Solubility in Phosphonium-, Ammonium-, Sulfonyl-, and Pyrrolidinium-Based Ionic Liquids and their Mixtures at Moderate Pressures up to 10 bar
( American Chemical Society , 2017 , Article)Carbon dioxide solubility in four ionic liquids (ILs) of different families with different cationic-anionic groups (tributylmethylphosphonium formate, butyltrimethylammonium bis(trifluoromethyl sulfonyl) imide, ... -
Comparative study on low and high pressure CO2 adsorption capacity of organic materials
( AIChE , 2016 , Conference Paper)Application of solid sorbents for CO2 capture and separation has been under consideration since last decades owing to the promising feature of repeatable use, low cost of regeneration and thermo physical stability. However, ... -
Deep eutectic solvents on the surface of face centered cubic metals
( American Chemical Society , 2016 , Article)The properties of the deep eutectic solvent based on choline chloride and levulinic acid, for 1:2 molar ratio, on the (100) surfaces of metals with face centered cubic crystal structures (Ag, Al, and Pt) are studied using ... -
DFT-MD dissolution of oilfield pyrite scale using borax
( Qatar University Press , 2020 , Poster)Introduction: Oilfield scales including pyrite form in oil and gas pipelines, underground tubing, and surface equipment thus blocking the flow of fluids and hindering production. Hence, the need for the development of ... -
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. ... -
Flavonol-carbon nanostructure hybrid systems: A DFT study on the interaction mechanism and UV/Vis features
( Royal Society of Chemistry , 2016 , Article)Flavonols are a class of natural compounds with potential biological and pharmacological applications. They are also natural pigments responsible for the diversity of colors in plants. Flavonols offer the possibility of ... -
Gas Hydrate Prevention and Flow Assurance by Using Mixtures of Ionic Liquids and Synergent Compounds: Combined Kinetics and Thermodynamic Approach
( American Chemical Society , 2016 , Article)The thermodynamic and kinetic hydrates inhibition effects of addition of synergents poly(ethylene oxide) (PEO) and vinyl caprolactum (VCAP) with ionic liquids 1-methyl-1-propylpyrrolidinium chloride [PMPy][Cl] and ... -
Gas hydrates inhibition via combined biomolecules and synergistic materials at wide process conditions
( Elsevier B.V. , 2017 , Article)The motive of this research to present a systematic study in context of implementation of gas hydrate inhibitors that are obtained via naturally occurring amino acids (L-Alanine, Glycine, L-Histidine, L-Phenylalanine and ... -
High performance CO2 filtration and sequestration by using bromomethyl benzene linked microporous networks
( Royal Society of Chemistry , 2016 , Article)Porous solid sorbents have been investigated for the last few decades to replace the costly amine solution and explore the most efficient and economical material for CO2 capture and storage. Covalent organic polymers (COPs) ... -
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
( Springer Verlag , 2014 , Article)The short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO 2 molecules studied using density functional theory. Anion-cation interactions ... -
Insights into alkyl lactate + water mixed fluids
( Elsevier B.V. , 2014 , Article)The properties and nanoscopic structure of alkyl lactate + water binary mixtures were studied at 298.15 K in the whole composition range. Thermophysical measurements and spectroscopic studies allowed analysing the ... -
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 ... -
Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids
( American Chemical Society , 2015 , Article)Beyond carbon allotropes, other nanostructures such as fullerene B80 are attracting a growing interest due to their potential applications. The use of new materials based on fullerene B80 is still in a premature stage; ... -
Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
( Elsevier B.V. , 2016 , Article)The surface properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid, as a model of amino acid-based compounds, in contact with a vacuum, CO2, SO2 and flue gas phases are studied using molecular dynamics simulations. ... -
Investigation of Ester- and Amide-Linker-Based Porous Organic Polymers for Carbon Dioxide Capture and Separation at Wide Temperatures and Pressures
( American Chemical Society , 2016 , Article)Organic compounds, such as covalent organic framework, metal–organic frameworks, and covalent organic polymers have been under investigation to replace the well-known amine-based solvent sorption technology of CO2 and ... -
Limitations and high pressure behavior of MOF-5 for CO2 capture
( Royal Society of Chemistry , 2013 , Article)Porous network structures (e.g. metal–organic frameworks, MOFs) show considerable potential in dethroning monoethanol amine (MEA) from being the dominant scrubber for CO2 at the fossil-fuel-burning power generators. In ...
