Mostrar el registro sencillo del objeto digital

dc.contributor.author Sánchez-Badillo, Joel
dc.contributor.author Lopez Lemus, Jorge
dc.contributor.author Gallo, Marco
dc.contributor.author Guirado-López, Ricardo
dc.date.accessioned 2020-10-07T01:38:08Z
dc.date.available 2020-10-07T01:38:08Z
dc.date.issued 2019-05-03
dc.identifier.issn 2046-2069
dc.identifier.uri http://hdl.handle.net/20.500.11799/109257
dc.description Articulo de investigacion es
dc.description.abstract In this work a series of thermodynamic, structural, and dynamical properties for the 1-butyl-3-methylimidazolium trifluoroacetate ([C4mim][CF3COO]) and 1-butyl-3-methylimidazolium bromide, ([C4mim][Br]) ionic liquids (ILs) were calculated using Non-polarizable Force Fields (FF), parameterized using a methodology developed previously within the research group, for condensed phase applications. Properties such as the Vapor-Liquid Equilibrium (VLE) curve, critical points (ρc, Tc), Radial, Spatial and Combined Distribution Functions and self-diffusion coefficients were calculated using Equilibrium Molecular Dynamics simulations (EMD); other properties such as shear viscosities and thermal conductivities were calculated using Non-Equilibrium Molecular Dynamics simulations (NEMD). The results obtained in this work indicated that the calculated critical points are comparable with those available in the literature. The calculated structural information for these two ILs indicated that the anions interact mainly with hydrogen atoms from both the imidazolium ring and the methyl chain; the bromide anion displays twice the hydrogen coordination number than the oxygen atoms from the trifluoroacetate anion. Furthermore, Non-Covalent interactions (NCI index), determined by DFT calculations, revealed that some hydrogen bonds in the [C4mim][Br] IL displayed similar strength to those in the [C4mim][CF3COO] IL, in spite of the shorter O−–H distances found in the latter IL. The majority of the calculated transport properties presented reasonable agreement with the experimental available data. Nonetheless, the self-diffusion coefficients determined in this work are under-estimated with respect to experimental values; however, by escalating the electrostatic atomic charges for the anion and cation to ±0.8e, only for this property, a remarkable improvement was obtained. Experimental evidence was recovered for most of the calculated properties and to the best of our knowledge, some new predictions were done mainly in thermodynamic states where data are not available. To validate the FF, developed previously within the research group, dynamic properties were also evaluated for a series of ILs such as [C4mim][PF6], [C4mim][BF4], [C4mim][OMs], and [C4mim][NTf2] ILs. es
dc.language.iso eng es
dc.publisher Royal society of chemistry es
dc.rights openAccess es
dc.rights.uri http://creativecommons.org/licenses/by-nc/4.0 es
dc.subject ionic liquid es
dc.subject molecular dynamics es
dc.subject force field es
dc.subject.classification CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA es
dc.title Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations es
dc.type Artículo es
dc.provenance Científica es
dc.road Dorada es
dc.organismo Ciencias es
dc.ambito Internacional es


Ficheros en el objeto digital

Este ítem aparece en la(s) siguiente(s) colección(ones)

Visualización del Documento

  • Título
  • Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations
  • Autor
  • Sánchez-Badillo, Joel
  • Lopez Lemus, Jorge
  • Gallo, Marco
  • Guirado-López, Ricardo
  • Fecha de publicación
  • 2019-05-03
  • Editor
  • Royal society of chemistry
  • Tipo de documento
  • Artículo
  • Palabras clave
  • ionic liquid
  • molecular dynamics
  • force field
  • Los documentos depositados en el Repositorio Institucional de la Universidad Autónoma del Estado de México se encuentran a disposición en Acceso Abierto bajo la licencia Creative Commons: Atribución-NoComercial-SinDerivar 4.0 Internacional (CC BY-NC-ND 4.0)

Mostrar el registro sencillo del objeto digital

openAccess Excepto si se señala otra cosa, la licencia del ítem se describe cómo openAccess

Buscar en RI


Buscar en RI

Usuario

Estadísticas