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Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
ArticleAbstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), whichPalabras claves:Diels–Alder, kinetics, minimum energy path, NEB method, ThermodynamicsAutores:David Santiago Coll, Díaz M.A., Parra J.G.Fuentes:scopusBehavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
ArticleAbstract: Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems havePalabras claves:Co-surfactants, Emulsions, INTERFACE, molecular dynamics, SurfactantsAutores:P. Iza, Parra J.G., Peter Iza, Schott E., Yosslen R. Aray, Zarate X.P.Fuentes:googlescopusA guide for the estimation of the interfacial properties of a water/hydrocarbon system using the software gromacs-4.5.4
ArticleAbstract: Molecular dynamics is a very useful tool for studying complex systems and determining properties ofPalabras claves:Interfacial film, Interfacial tension, molecular dynamicsAutores:P. Iza, Parra J.G., Perozo E.Fuentes:scopusCorrigendum to “Structural and interfacial properties of the CO<inf>2</inf>-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study” [Colloids Surf. A 578 (2019) 615](S0927775719305989)(10.1016/j.colsurfa.2019.123615)
OtherAbstract: The authors regret for the error “In the page 4: “The position of the GDS in the CO2(gas)/SDS/water/Palabras claves:Autores:Dominguez H., P. Iza, Parra J.G., Schott E., Yosslen R. Aray, Zarate X.P.Fuentes: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:scopusEvaluation of the affinity of asphaltene molecular models A1 and A2 by the water/oil interfaces based on a novel concept of solubility parameter profiles obtained from MD simulations
ArticleAbstract: Crude oils are formed of asphaltenes that are species soluble in certain solvents such as toluene. TPalabras claves:Asphaltenes, molecular dynamics simulations, Solubility parameter profiles, Water/oil systemsAutores:P. Iza, Parra J.G., Rodriguez G., Schott E., Zarate X.P.Fuentes:scopusEffect of Triton X-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface: A study using molecular dynamic simulations
ArticleAbstract: Molecular dynamics simulations were carried out to investigate the effect of TX-100 surfactant on thPalabras claves:Hydrophobic film, Interfacial thickness, molecular dynamics, TX-100 surfactantAutores:Dominguez H., P. Iza, Parra J.G., Peter Iza, Schott E., Zarate X.P.Fuentes:googlescopus