A comparison of force fields for ethanol–water mixtures

Mijaković, Marijana; Polok, Kamil; Kežić, Bernarda; Sokolić, Franjo; Perera, Aurélien; Zoranić, Larisa

doi:10.1080/08927022.2014.923567

Cited by 44 publications

(51 citation statements)

References 81 publications

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“…The excess volume exhibits the typical volume contraction of the mixture, characteristic of short chain alcohols [25,41,56]. This is in agreement with the observed behavior in g(r) (Figure 7), in which is seen that water particles move closer to each other when solute is incorporated.…”

Section: B Excess Thermodynamic Propertiessupporting

confidence: 78%

“…Here our model exhibits a minimum for alcohol-rich solutions, in contrast with the experimental situation for methanol [41], ethanol [56] and tert-butanol [25]. In these cases the minimum occurs for water-rich conditions.…”

Section: B Excess Thermodynamic Propertiescontrasting

confidence: 40%

“…As shown by González-Salgado and coworkers [41] these discrepancies could be cured by a simple tuning of the cross interaction parameters. Even with more or less sophisticated models for the pure alcohol and water, excess properties can be even qualitatively wrong when Lorentz-Berthelot mixing rules are used [41,56]. is correlated with that of the excess enthalpy.…”

Section: B Excess Thermodynamic Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study

Furlan¹,

Lomba

Barbosa³

2017

The Journal of Chemical Physics

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We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well studied core softened potential which is known to qualitatively account for a large number of water's characteristic anomalies. Along the same lines, alcohol molecules are idealized by dimers in which the hydroxyl groups interact with each other and with water with a core softened potential as well. Interactions involving non-polar groups are all deemed purely repulsive. We find that the qualitative behavior of excess properties (excess volume, enthalpy and constant pressure heat capacity) agrees with that found experimentally for alcohols such as t-butanol in water. Moreover, we observe that our simple solute under certain conditions acts as an "structure-maker", in the sense that the temperature of maximum density of the bulk water model increases as the solute is added, i.e. the anomalous behavior of the solvent is enhanced by the solute. PACS numbers:1 arXiv:1701.08670v1 [cond-mat.soft]

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Section: B Excess Thermodynamic Propertiessupporting

confidence: 78%

Section: B Excess Thermodynamic Propertiescontrasting

confidence: 40%

Section: B Excess Thermodynamic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study

Furlan¹,

Lomba

Barbosa³

2017

The Journal of Chemical Physics

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“…The position k P of the pre-peak indicates the average domain size d through the Fourier relation k P d ≈ 2π, which is why it is system dependent. The main LJ peak is not very apparent, as compared to methanol [52] and ethanol [53], but this is probably due to the model design. Merging the neutral sites help get more pronounced main peaks.…”

Section: Alcoholsmentioning

confidence: 95%

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

Perera

2017

Phys. Chem. Chem. Phys.

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To cite this version:Aurélien Perera. Charge ordering and scattering pre-peaks in ionic liquids and alcohols. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (2) AbstractThe structural properties of ionic liquids and alcohols are viewed under the charge ordering process as a common basis to explain the peculiarity of their radiation scattering properties, namely the existence, or absence, of a scattering pre-peak. Through the analysis of models, it is shown that the presence, or absence, of a radiation scattering pre-peak is principally related to the symmetry breaking, or not, of the global charge order, induced by the peculiarities of the molecular shapes. This symmetry breaking is achieved, in practice, by the emergence of specific types of clusters, which manifest how global charge order has changed into a local form. The various atomatom correlations witness the symmetry breaking induced by this re organization, and this is manifested into a pre-peak in the structure factor. This approach explains why associated liquids such as water do not show a scattering pre-peak. It also explains under which conditions core-soft models can mimic associating liquids.

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“…Indeed, we do not expect much qualitative difference in terms of structure, although substantial differences are expected for thermo-physical properties, as we have demonstrated in a study of aqueous ethanol mixtures. 34 We used the TraPPe model for 1propanol. It is noteworthy that the partial charges of the hydroxyl groups are the same between the two models and also for all the hydroxyl groups.…”

Section: Simulationsmentioning

confidence: 99%

A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures

Požar

Lovrinčević

Zoranić

et al. 2016

The Journal of Chemical Physics

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Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how the ideality of this type of mixtures differs from that of a textbook example of an ideal mixture. This study reveals two types of ideality, one which is related to simple disorder, such as in benzene-cyclohexane mixtures, and another found in complex disorder mixtures of associated liquids. It underlines the importance of distinguishing between concentration fluctuations, which are shared by both types of systems, and the structural heterogeneity, which characterises the second class of disorder. Methanol-1propanol mixtures are equally studied and show a quasi-ideality with many respect comparable to that of the methanol-ethanol mixtures, hinting at the existence of a super-ideality in neat mono-ol binary mixtures, driven essentially by the strong hydrogen bonding and underlying hydroxyl group clustering.

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A comparison of force fields for ethanol–water mixtures

Cited by 44 publications

References 81 publications

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures

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