A5068294694- Ionic liquids properties and applications
- Phase Equilibria and Thermodynamics
- Carbon Dioxide Capture Technologies
- Thermodynamic properties of mixtures
- Chemical and Physical Properties in Aqueous Solutions
- Surfactants and Colloidal Systems
- Crystallization and Solubility Studies
- Advanced Battery Materials and Technologies
- Advancements in Battery Materials
- Membrane Separation and Gas Transport
- Advanced Battery Technologies Research
- Spectroscopy and Quantum Chemical Studies
- Surface Chemistry and Catalysis
- Graphene research and applications
- Per- and polyfluoroalkyl substances research
- DNA and Nucleic Acid Chemistry
- Molecular spectroscopy and chirality
- Carbon Nanotubes in Composites
- Zeolite Catalysis and Synthesis
- Extraction and Separation Processes
- Catalysis and Oxidation Reactions
- Molten salt chemistry and electrochemical processes
- Chemical Looping and Thermochemical Processes
- Lipid Membrane Structure and Behavior
- Thermal properties of materials
Universidad de Burgos
2017-2024
Western Michigan University
2022-2024
California State University, Northridge
2020
Princeton University
1985
The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods. intermolecular forces between the involved molecules are analysed terms van der Waals hydrogen bond interactions. structure, composition properties shells together with possible clustering. changes solvent structures upon solution also studied. reported results show that effective eutectics because strong solute-solvent interactions accompanied by a...
The solvation of lidocaine in three newly designed deep eutectic solvents is studied using combined experimental and theoretical methods that include density functional theory molecular dynamics methods. intermolecular forces between the hydrogen bond acceptors donors were analysed regarding type strength inter- intra-molecular bonding. structure, composition properties shells are together with possible lidocaine-clustering around their constituent molecules. Furthermore, changes solvent...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXT[3.3]Metacyclophane: a novel synthesis and study of the structure through x-ray diffraction, molecular mechanics, solution NMR analysisM. F. Semmelhack, J. Harrison, D. C. Young, A. Gutierrez, Shahin Rafii, Jon ClardyCite this: Am. Chem. Soc. 1985, 107, 25, 7508–7514Publication Date (Print):December 1, 1985Publication History Published online1 May 2002Published inissue 1 December...
Type V natural deep eutectic solvents based on monoterpenoids (cineole, carvone, menthol, and thymol) are studied using a combined experimental molecular modeling approach. The reported physicochemical properties showed low viscous fluids whose were characterized as function of temperature. theoretical study combining quantum chemistry classical dynamics simulations provided nanoscopic characterization the fluids, particularly for hydrogen bonding network its relationship with macroscopic...
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 concentration and temperature with the objective characterize confinement solvents non-regular mechanism. allowed analysis changes response to presence well behaviour confined cavities. structural, energetic dynamic factors provides for first time characterization these environmentally friendly solvents. results...
The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function mixtures composition and temperature. Experimental physicochemical combined with molecular simulation (quantum chemistry classical dynamics) considered, thus providing micro macroscopic characterization fluids' structuring, intermolecular forces aggregation. results analysed in thermodynamics terms considering deviations ideality mixing well from the solvation interaction between involved...
The properties of the betaine + lactic acid deep eutectic solvent were studied using combined experimental and computational methods. effects mole ratio, water content, temperature on fluids microscopic structuring analyzed in this work. Computational studies quantum chemistry classical molecular dynamics simulations allowed an analysis characteristics intermolecular forces, particularly for hydrogen bonding, arrangements liquid phases, their role fluid's properties. considered can be...
The solvation and solubilization of selected anesthetic active pharmaceutical ingredients (bupivacaine, prilocaine, procaine) in arginine-based deep eutectic solvents are studied using a theoretical approach considering quantum chemistry classical molecular dynamics. intermolecular forces between the anesthetics solvent characterized, with particular attention to hydrogen bonding, terms strength, topological properties, interaction mechanism, structuring, dynamic properties shells. reported...
Type V natural deep eutectic solvents considering menthol, thymol, and levulinic acids are studied a combined experimental theoretical approach to develop multiscale characterization of these fluids with particular attention intermolecular forces (hydrogen bonding) their relationships macroscopic behavior. Density, viscosity, refraction index, thermal conductivity were measured as function temperature, providing thermophysical the fluids. Quantum chemistry was applied characterize hydrogen...
A theoretical study using quantum chemistry and molecular dynamics methods is reported on the properties of deep eutectic solvent prepared by tetrabutylammonium bromide formic acid regarding oil desulfurization. The objective work to obtain level insights into mechanisms extractive desulfuration solvents for designing suitable processes purposes. intermolecular interactions molecules relevant organosulfur compounds (thiophene, benzothiophene, dibenzothiophene) are analyzed together with...
A deep eutectic solvent was formed by considering the mixtures of tetrabutylammonium chloride and levulinic acid, it is studied via a combined theoretical experimental approach. Physicochemical properties were measured as function temperature, providing macroscopic characterization fluid. Quantum chemistry classical molecular dynamics simulations carried out for nanoscopic characterization, attention to nature, extension, hydrogen bonding network, which at root The reported study allows...
Lithium silicates have attracted great attention in recent years due to their potential use as high-temperature (450-700 °C) sorbents for CO2 capture. orthosilicate (Li4SiO4) can theoretically adsorb amounts up 0.36 g per Li4SiO4. The development of new Li4SiO4-based is hindered by a lack knowledge the mechanisms ruling adsorption on Li4SiO4, especially eutectic mixtures. In this work, structural, electronic, thermodynamic and capture properties monoclinic phases Li4SiO4 binary (Li3NaSiO4)...