Excess properties of aqueous mixtures of methanol: Simulation versus experiment

González-Salgado, Diego; Nezbeda, Ivó

doi:10.1016/j.fluid.2005.12.007

Cited by 54 publications

(44 citation statements)

References 28 publications

(42 reference statements)

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“…where u HS (12) is the hard sphere potential to account for the short-ranged repulsive force (excluded volume effects)…”

Section: A Modelmentioning

confidence: 99%

“…where r 12 is the distance between segments 1 and 2, and σ is the average diameter of the two segments. The long range attraction is approximated by a cut-and-shifted …”

Section: A Modelmentioning

confidence: 99%

“…11 Molecular simulations support the idea that polar interactions between water and hydrophilic groups in alcohol are as important as hydrophobic interactions in water-alcohol systems. 12,13 A recent experimental study also showed a temperature dependence of hydrophobic hydration in alcohol water mixtures with enhanced structure of water around hydrophobic groups of alcohol at low temperature but a disordered structure at higher temperatures. 14 Considerable effort has gone into studying aqueous alcohol mixtures in the bulk, but much less has been done for inhomogeneous systems.…”

Section: Introductionmentioning

confidence: 95%

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Hydrophobic and hydrophilic interactions in aqueous mixtures of alcohols at a hydrophobic surface

Ballal

Chapman

2013

The Journal of Chemical Physics

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Aqueous solutions of alcohols are interesting because of their anomalous behavior that is believed to be due to the molecular structuring of water and alcohol around each other in solution. The interfacial structuring and properties are significant for application in alcohol purification processes and biomolecular structure. Here we study aqueous mixtures of short alcohols (methanol, ethanol, 1-propanol, and 2-propanol) at a hydrophobic surface using interfacial statistical associating fluid theory which is a perturbation density functional theory. The addition of a small amount of alcohol decreases the interfacial tension of water drastically. This trend in interfacial tension can be explained by the structure of water and alcohol next to the surface. The hydrophobic group of an added alcohol preferentially goes to the surface preserving the structure of water in the bulk. For a given bulk alcohol concentration, water mixed with the different alcohols has different interfacial tensions with propanol having a lower interfacial tension than methanol and ethanol. 2-propanol is not as effective in decreasing the interfacial tension as 1-propanol because it partitions poorly to the surface due to its larger excluded volume. But for a given surface alcohol mole fraction, all the alcohol mixtures give similar values for interfacial tension. For separation of alcohol from water, methods that take advantage of the high surface mole fraction of alcohol have advantages compared to separation using the vapor in equilibrium with a water-alcohol liquid. © 2013 AIP Publishing LLC.

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“…where u HS (12) is the hard sphere potential to account for the short-ranged repulsive force (excluded volume effects)…”

Section: A Modelmentioning

confidence: 99%

“…where r 12 is the distance between segments 1 and 2, and σ is the average diameter of the two segments. The long range attraction is approximated by a cut-and-shifted …”

Section: A Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 95%

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Hydrophobic and hydrophilic interactions in aqueous mixtures of alcohols at a hydrophobic surface

Ballal

Chapman

2013

The Journal of Chemical Physics

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“…In fact, experimental studies supported by computational investigations have been used to study the microscopic structure of this type of system, where clusters are formed between like and/or unlike molecules (Mikhail and Kimel, 1961;Zhao and Malinowski, 1999;Yilmaz, 2002;Gonzalez-Salgado and Nezbeda, 2006). In this type of system, the interaction between unlike molecules can be quantified from viscosity measurements and by calculating the Grumberg-Nissan constant d' (Grumberg and Nissan, 1949).…”

Section: Introductionmentioning

confidence: 99%

Influence of polyvinylpyrrolidone on the interaction between water and methanol

Guettari

Gomati

2013

Braz. J. Chem. Eng.

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-The present work aims to determine the influence of a dissolved polymer, polyvinylpyrrolidone, on the interaction between water and methanol. First, the dynamic viscosities were measured for polymer solutions by a rotational concentric cylinder at 25 °C and for the polymer concentration range from 0.1 to 0.6 g/dl. The results show a polynomial dependence of the viscosity on polymer concentration. On the hypothesis of a quasi-binary system, a pseudo Grumberg-Nissan constant, ' p d , was introduced to quantify the interaction between unlike molecules in the presence of polymer. The interaction between unlike molecules due to the presence of the polymer was quantified by the deviation of the Grumberg-Nissan constant,Generally, this constant is negative which means that the interactions between water and methanol decrease in the presence of polyvinylpyrrolidone at 25 °C. The presence of the polymer induces a perturbation of the dynamic equilibrium between free and complexed molecules.

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“…Because of the increasing availability of expanded computing power, simulations have become an important research tool in studying aqueous methanol solutions [17][18][19][20][21][22]. The optimized potential for liquid simulation (OPLS) [12] is frequently used to model alcohol molecules.…”

Section: Introductionmentioning

confidence: 99%

Modeling simple amphiphilic solutes in a Jagla solvent

Buldyrev

Debenedetti

et al. 2012

The Journal of Chemical Physics

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Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties.The volume change upon mixing, for example, is negative across the entire composition range, indicating strong association. We explore the corresponding behavior of a Jagla solvent, which has been previously shown to exhibit many of the anomalous properties of water. We consider two models of an amphiphilic solute: (i) a "dimer" model, which consists of one hydrophobic hard sphere linked to a Jagla particle with a permanent bond, and (ii) a "monomer" model, which is a limiting case of the dimer, formed by concentrically overlapping a hard sphere and a Jagla particle.Using discrete molecular dynamics, we calculate the thermodynamic properties of the resulting solutions. We systematically vary the set of parameters of the dimer and monomer models and find that one can readily reproduce the experimental behavior of the excess volume of the methanolwater system as a function of methanol volume fraction. We compare the pressure and temperature dependence of the excess volume and the excess enthalpy of both models with experimental data on methanol-water solutions and find qualitative agreement in most cases. We also investigate the solute effect on the temperature of maximum density and find that the effect of concentration is orders of magnitude stronger than measured experimentally.

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Excess properties of aqueous mixtures of methanol: Simulation versus experiment

Cited by 54 publications

References 28 publications

Hydrophobic and hydrophilic interactions in aqueous mixtures of alcohols at a hydrophobic surface

Hydrophobic and hydrophilic interactions in aqueous mixtures of alcohols at a hydrophobic surface

Influence of polyvinylpyrrolidone on the interaction between water and methanol

Modeling simple amphiphilic solutes in a Jagla solvent

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