Excess Thermodynamic Properties of Aqueous Alcohol Solutions.

Lama, R. F.; Lu, Benjamin C.‐Y.

doi:10.1021/je60026a003

Cited by 240 publications

(152 citation statements)

References 5 publications

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“…The excess enthalpy in methanol-water solutions has been measured at T = 298 K, and P = 0.1 MPa [4]. The excess enthalpy is negative (exothermic mixing), consistent with the picture of strong association that follows from the volumetric behavior.…”

Section: Excess Enthalpysupporting

confidence: 60%

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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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Section: Excess Enthalpysupporting

confidence: 60%

“…We compare our simulation results with the data from experiments [4,5], where the excess volume is expressed in terms of △Y =…”

Section: Simulation Details and Analysis Methodsmentioning

confidence: 99%

Modeling simple amphiphilic solutes in a Jagla solvent

Buldyrev

Debenedetti

et al. 2012

The Journal of Chemical Physics

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“…Densities r and excess molar volumes V E m for this system are available at ambient conditions, (1)(2)(3) and some data at T Q 348 K and pressures up to 350 MPa have been reported. (4)(5)(6)(7) Other thermodynamic properties, such as excess molar heat capacity and excess molar enthalpy, are known only at temperatures near T = 298.15 K. (8)(9)(10) Pressure-dependent excess molar enthalpies of (methanol + water) have been reported by Simonson et al (11) at temperatures up to 573 K, from which V E m can be derived. The only other measurements for (methanol + water) at temperatures above 348 K that have been reported are the critical temperatures, (12,13) one point a Visiting Scientist, May to September 1994.…”

Section: Introductionmentioning

confidence: 99%

Excess molar volumes and densities of (methanol+water) at temperatures between 323 K and 573 K and pressures of 7.0 MPa and 13.5 MPa

Xiao

Bianchi

Tremaine

1997

The Journal of Chemical Thermodynamics

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“…The excess free energy presents a harmonic dependence on the methanol fraction [18] and the excess entropy of mixing, differently from the ideal mixtures [19], assumes negative values and decrease its value as the increasing methanol concentrations [20].…”

Section: Introductionmentioning

confidence: 99%

Lattice model for water-solute mixtures

Furlan

Almarza

Barbosa

2016

The Journal of Chemical Physics

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A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy interactions between the patches of ALG model. We have studied three set of parameters, resulting on, hydrophilic, inert and hydrophobic interactions.Extensive Monte Carlo simulations were carried out and the behavior of pure components and the excess properties of the mixtures have been studied. The pure components: water (solvent) and solute, have quite similar phase diagrams, presenting: gas, low density liquid, and high density liquid phases. In the case of solute, the regions of coexistence are substantially reduced when compared with both the water and the standard ALG models. A numerical procedure has been developed in order to attain series of results at constant pressure from simulations of the lattice gas model in the grand canonical ensemble. The excess properties of the mixtures: volume and enthalpy as the function of the solute fraction have been studied for different interaction parameters of the model. Our model is able to reproduce qualitatively well the excess volume and enthalpy for different aqueous solutions. For the hydrophilic case, we show that the model is able to reproduce the excess volume and enthalpy of mixtures of small alcohols and amines. The inert case reproduces the behavior of large alcohols such as, propanol, butanol and pentanol. For last case (hydrophobic), the excess properties reproduce the behavior of ionic liquids in aqueous solution.a

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Excess Thermodynamic Properties of Aqueous Alcohol Solutions.

Cited by 240 publications

References 5 publications

Modeling simple amphiphilic solutes in a Jagla solvent

Modeling simple amphiphilic solutes in a Jagla solvent

Excess molar volumes and densities of (methanol+water) at temperatures between 323 K and 573 K and pressures of 7.0 MPa and 13.5 MPa

Lattice model for water-solute mixtures

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