Microstructure of nonideal methanol binary liquid mixtures

Essafri, Ilham; Ghoufi, Aziz

doi:10.1103/physreve.99.062607

Cited by 25 publications

(20 citation statements)

References 59 publications

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“…The overestimation by the solution model mixing rule may be largely caused by the ideal solution treatment, which fails to account for the strong MeOH–toluene interaction. The mixing of methanol and toluene is likely to weaken the hydrogen bonding of methanol molecules and introduce π-interactions between MeOH and toluene. , Such changes in molecular interactions in the mixture inevitably alter the polarizability of the molecules in solution as compared to those of the pure components . The overestimation of ε r,mix suggests that the MeOH–toluene interaction makes the real solution less polarizable …”

Section: Resultsmentioning

confidence: 99%

Determining Dielectric Constants for Complex Solvent Mixtures by Microwave Sensing and Model Prediction

et al. 2021

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The frequency-dependent dielectric constant is a basic fluid property that is currently challenging to determine for complex liquid mixtures. Here, we report the determination of effective dielectric constants for various solvent mixtures under flow conditions using a simple in-line microwave Fabry–Pérot interferometer cable sensor. An ideal solution model-based mixing rule has been established and demonstrated for significantly improved prediction of dielectric constants for single-phase solvent mixtures. However, the current mixing rules exhibit large deviations for immiscible water/oil dispersions apparently because of the effects of strong interfacial polarizations on the overall mixture polarizability that are not accounted for by the models.

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Section: Resultsmentioning

confidence: 99%

Determining Dielectric Constants for Complex Solvent Mixtures by Microwave Sensing and Model Prediction

et al. 2021

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“…As regards the liquid-vapor interface, we also note a slight orientation of alcohol molecules parallel to the interface to a lesser degree than water. Let us recall that even in bulk conditions, alcohol molecules form chainlike structures [85][86][87][88] which are less cohesive than the 3D-HB network of water.…”

Section: Please Cite This Articlementioning

confidence: 99%

Associated molecular liquids at the graphene monolayer interface

Goujon

Ghoufi

Malfreyt

2021

The Journal of Chemical Physics

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We report molecular simulations of the interaction between a graphene sheet and different liquids such as water, ethanol and ethylene glycol. We describe the structural arrangements at the graphene interface in terms of density profiles, number of hydrogen bonds (HBs) and local structuration in neighboring layers close to the surface. We establish the formation of a two-dimensional HB network in the layer closest to the graphene. We also calculate the interfacial tension of liquids with a graphene monolayer and its profile along the direction normal to the graphene to rationalize and quantify the strengthening of the intermolecular interactions in the liquid due to the presence of the surface.

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“…So, MD simulations are preferable for those systems. MD simulation brings greater insights to the understanding of the microscopic structure and intermolecular interactions, [30][31][32][33][34] particularly for hydrogen bonded (HB) systems where the simulation trajectory is used to calculate the number of HBs and the distribution of hydrogen bonds life-times. [35] Galicia et al, [36] investigated the microscopic structure of the methanol-water mixture using MD simulations and showed that methanol and water molecules prefer water as the HB neighbour.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding in 1‐Propanol‐Ethanol Binary Mixture: Experimental and Modeling Approaches

Swathi

Abdulkareem

Kartha³

et al. 2022

ChemistrySelect

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Hydrogen bonds between the constituent molecules determine the physical properties of binary liquids. In this work, we explore the nature of hydrogen bonding in ethanol‐propanol system through experimental and computational techniques. The refractive index, dielectric spectroscopy and infrared spectroscopy along with molecular dynamic simulations of 1‐propanol‐ethanol binary system over the entire concentration range are reported here. The excess static permittivity and excess relaxation time shows the evidence of hydrogen bonded multimer structures. The deconvoluted OH peaks from IR spectra indicate the presence of trimers, tetramers and pentamers. The linear decrease in refractive index indicates the absence of caged structures. Molecular Dynamics simulations confirm the presence of the multimers and the absence of caged structures. Radial distribution function shows the binary mixtures exhibit no structural change throughout the concentration range. We also examine the H‐bonding networks present in these systems via graph theoretic analysis.

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Microstructure of nonideal methanol binary liquid mixtures

Cited by 25 publications

References 59 publications

Determining Dielectric Constants for Complex Solvent Mixtures by Microwave Sensing and Model Prediction

Determining Dielectric Constants for Complex Solvent Mixtures by Microwave Sensing and Model Prediction

Associated molecular liquids at the graphene monolayer interface

Hydrogen Bonding in 1‐Propanol‐Ethanol Binary Mixture: Experimental and Modeling Approaches

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