Alberto Gutiérrez Vega

Western Michigan University | WMU · Chemical and Paper Engineering

The properties of tetraoctylammonium chloride : decanoic acid (for 1 : 2 molecular ratio) were studied using a multiscale molecular modeling approach to characterize its nanoscopic behavior and its performance for CO2 capturing purposes. The biological impact of the considered fluid was analyzed through docking studies on selected protein targets a...

This work investigates carbon dioxide solubility in four type V natural deep eutectic solvents (NADES). The studied solvents have hydrophobic nature, and they were prepared by using carvone (CAR), cineole (CIN), thymol (THY), and menthol (MEN). Solubilities of carbon dioxide (CO2) have been determined via new apparatus that uses the isochoric satur...

Lithium silicates have attracted great attention in recent years due to their potential use as high-temperature (450-700 °C) sorbents for CO2 capture. Lithium orthosilicate (Li4SiO4) can theoretically adsorb CO2 in amounts up to 0.36 g CO2 per g Li4SiO4. The development of new Li4SiO4-based sorbents is hindered by a lack of knowledge of the mechani...

Type V natural deep eutectic solvents considering menthol, thymol, and levulinic acids are studied considering a combined experimental and theoretical approach to develop a multiscale characterization of these fluids with particular attention to intermolecular forces (hydrogen bonding) and their relationships with macroscopic behavior. Density, vis...

This work investigates carbon dioxide solubility performances for four type V natural deep eutectic solvents (NADES). The studied solvents have hydrophobic nature, and they were prepared by using carvone (CAR), cineole (CIN), thymol (THY), and menthol (MEN). Solubilities of carbon dioxide (CO2) have been determined via new apparatus that uses the i...

Type V natural deep eutectic solvents based on monoterpenoids (cineole, carvone, menthol, and thymol) are studied using a combined experimental and molecular modeling approach. The reported physicochemical properties showed low viscous fluids whose properties were characterized as a function of temperature. The theoretical study combining quantum c...

binary liquid mixtures of 1-butyl-3-methylimidazolium glutamate acid ([bmim][glu]) with alkanols (1-propanol, isobutanol and 1,2-propanediol) are studied in the full composition range as a function of temperature using a combined experimental and computational chemistry approach. Experimental thermophysical information as well as derived excess and...

The nanoscopic properties of highly diluted water solutions in choline chloride + lactic acid deep eutectic solvent was studied using molecular dynamics simulations as a function of concentration and temperature with the objective of characterize the confinement of water in deep eutectic solvents as a non-regular confinement mechanism. The simulati...

The properties of [EMIM][BF4]+[EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function of mixtures composition and temperature. Experimental physicochemical properties combined with molecular simulation (quantum chemistry and classical molecular dynamics) were considered, thus providing a micro and macroscopic characterization of flu...

Thermophysical properties of mixtures of fatty acid esters with alkanols were measured in the whole composition range as a function of temperature for understanding features of biodiesel blends. Excess and mixing properties calculated from experimental measurements allowed to quantify and analyze the intermolecular forces in the considered systems....

The properties of N-methyl-2-pyrrolidonium hydrogen sulfate mixed with alkanols are studied as a function of mixtures composition and temperature. Experimental physicochemical properties combined with molecular simulation (quantum chemistry and classical molecular dynamics) were considered, thus providing a micro and macroscopic characterization of...

The solvation of two different antibiotics (ampicillin and piperacillin) in three newly designed arginine-based deep eutectic solvents (DESs) is studied using computational chemistry methods: molecular dynamics simulations and quantum chemistry calculations. The main features of intermolecular forces and structural characteristics between the antib...

The properties of betaine + lactic acid deep eutectic solvent were studied using a combined experimental and computational methods. The effects of betaine + lactic acid mole ratio, water content, temperature effect on fluids properties and microscopic structuring were analysed in this work. Computational studies using quantum chemistry and classica...

the solvation and solubilization of selected anesthetic active pharmaceutical ingredients (bupivacaine, prilocaine and procaine) in arginine-based deep eutectic solvents is studied using a theoretical approach considering quantum chemistry and classical molecular dynamics. The intermolecular forces between the anesthetics and the solvent are charac...

The properties of binary liquid mixtures containing benzyl alcohol and different types of alcohols as cosolvents (1-propanol, 2-propanol, 1,2-propanediol, 1,3-propanediol and phenyl alcohol) are studied by means of molecular modelling tools. The nature, extension, structuring and dynamics of hydrogen bonding were analyzed as a function of mixtures...

The properties of ionic liquid plus acetone or acetonitrile mixtures were studied from the macro and microscopic levels by the measurement of relevant thermophysical properties and through molecular modelling studies. The liquid mixtures were considered in the whole composition range and analysed in terms of possible hydrogen bonding between the io...

Natural deep eutectic solvent that is formed by choline chloride and lactic acid is studied as a function of various molar mixing ratios at different temperatures. The focus of the investigation is dynamic properties (viscosity, electrical conductivity and thermal conductivity) as well as microscopic features from theoretical studies. The effect of...

The solvation of lidocaine in three newly designed deep eutectic solvents is studied using combined experimental and theoretical methods that include density functional theory and molecular dynamics methods. The intermolecular forces between lidocaine and the hydrogen bond acceptor and hydrogen bond donor of the deep eutectic solvents were analysed...

The properties of single walled nanotubes and carbon fullerenes in molten alkali carbonates were studies as a function of the considered nanomaterial and the ions in the molten salt using classical molecular dynamics simulations. The adsorption and confinement in carbon nanotubes is developed by efficient adsorption of carbonate ions in inner and o...

The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods. The intermolecular forces between lidocaine and the involved molecules are analysed in terms of van der Waals and hydrogen bond interactions. The structure, composition and properties of the lidocaine solvatio...

The properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulations. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phase composed of pure CO2 or a model flue gas mixture are analysed. Likewise, the adsorption of these gas phases on graphene are st...

A theoretical study using quantum chemistry and molecular dynamics methods is reported on the properties of deep eutectic solvent prepared by tetrabutylammonium bromide and formic acid regarding to oil desulfurization. The objective of the work is to obtain molecular level insights on the mechanisms of extractive desulfuration by deep eutectic solv...

The properties of ionic liquid (1-ethyl-3-methylimidazolium BF4 and 1-butyl-3-methylimidazolium BF4) + solvents (water, ethylene glycol or dimethylformamide) mixtures are studied in the full composition range as a function of mixture composition and temperature. These mixed fluids are characterized by selected physical properties and microscopic st...

The properties of diglyme + CO2 systems were analysed through density functional theory and molecular dynamics methods with the objective of inferring the microscopic properties of CO2 capturing by glyme-based solvents and the effect of ether group regarding solvents affinity toward CO2. Calculations of diglyme + CO2 molecular clusters using densit...

The properties of sulfolane + benzene-toluene-xylenes (BTXs) liquid mixtures were analyzed using computational chemistry methods, molecular dynamics simulations and quantum chemistry calculations, in order to infer the main features of intermolecular forces and structural characteristics that may justify the large affinity of sulfolane molecules fo...

This work reports an experimental and theoretical study on 2-hydroxyethylammonium formate (2-HEAF) protic ionic liquid. Relevant physicochemical properties, density, speed of sound, dynamic viscosity and surface tension, were measured as a function of temperature in the 298.15 to 328.15 K range. Likewise, the solubility parameter of 2-HEAF was esti...

The properties of sulfolane as a physical absorbent for CO2 and H2S acid gases are studied by using density functional theory (DFT) and molecular dynamics (MD) computational chemistry coabsorption of undesired compounds such as hydrocarbons methods with the objective of obtaining a microscopic picture on the use of this solvent for natural gas swee...

The glycol ethers (glymes) + 1-alkanol binary liquid mixtures were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics and intermolecular forces were determined using Density Functional Theory and classical molecular dynamics methods. The macroscopic behaviour wa...