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Journal of Computational Methods in Sciences and Engineering(2)
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Colloids and Surfaces A: Physicochemical and Engineering Aspects(1)
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Atoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites
ArticleAbstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network ofPalabras claves:Atoms in molecules theory, density functional theory, Molybdenum sulfide catalystAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusDFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., Yosslen R. ArayFuentes:scopusAb initia MO calculation in terms of localized orbitals of the <sup>14</sup>N electric field gradient in nitriles
ArticleAbstract: The contributions of each localized orbital of the CN group and of the molecular remainder to the NPalabras claves:Autores:Gomperts R., Murgich J., Saavedra J., Urdaneta C., Yosslen R. ArayFuentes:scopusExploring the behavior of 1-butanol and 2-butanol alcohols located in the interfacial region of the n-hexane/water, cyclohexane/water and toluene/water systems through molecular dynamics
ArticleAbstract: Macroscopic interfacial properties (film thickness, interfacial tension and concentration) of the n-Palabras claves:Autores:Parra J.G., Yosslen R. ArayFuentes:scopusExploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
ArticleAbstract: Using molecular dynamics simulations a systematic study of the binding energy per cross sectional arPalabras claves:binding energies per area, hydrocarbon water interface, Linear alkyl benzene sulfonates, molecular dynamicsAutores:Alejandro Martiz, Cecilia A. Paredes, Eduardo V. Ludeña, Jímenez D.M., Mauricio Heriberto Cornejo, Parra J.G., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes:scopusExploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface
ReviewAbstract: Theoretical Chemistry; Physical Chemistry; Crystal phases; aggregation of the surfactant molecules;Palabras claves:Aggregation of the surfactant molecules, Chemistry, Clustering of the surfactant molecules at the water/vacuum interface, Crystal phases, Materials chemistry, Physical chemistry, Quantum theory of atoms in molecules, Sodium dodecyl sulfonate, Theoretical chemistryAutores:Álvarez L.J., Antonio Díaz-Barrios, Parra J.G., Ricardo Paredes, Yosslen R. ArayFuentes:googlescopusExploring the structure-solubility relationship of asphaltene models in toluene, heptane, and amphiphiles using a molecular dynamic atomistic methodology
ArticleAbstract: The solubility parameters, δ, of several asphaltene models were calculated by mean of an atomistic NPalabras claves:Autores:David Santiago Coll, Hernández-Bravo R., Parra J.G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusDynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System
ArticleAbstract: The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecanePalabras claves:Autores:Álvarez L.J., Bryan Medina-Rodriguez, Fariñas-Sánchez A.I., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes:scopusMolecular recognition and molecular mechanics of micelles of some model asphaltenes and resins
ArticleAbstract: Molecular mechanical calculations of resins and a highly aromatic model asphaltene extracted from thPalabras claves:Autores:Jesús Rodríguez M., Murgich J., Yosslen R. ArayFuentes:scopusStability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles
ArticleAbstract: The hydrogenolysis reaction catalyzed by a transition metal solid catalyst is a potential way to traPalabras claves:Autores:David Santiago Coll, Delbecq F., Sautet P., Yosslen R. ArayFuentes:scopus