Pattern formation in binary fluid mixtures induced by short-range competing interactions

Bores, Cecilia; Lomba, Enrique; Perera, Aurélien; Almarza, N. G.

doi:10.1063/1.4928524

Cited by 13 publications

(15 citation statements)

References 50 publications

(48 reference statements)

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“…These particular cases are more interesting than the generic aqueous mixtures since they are free from the constraints imposed from the methodology used to probe them. The results shown below are closely related to our previous works [27,69,70], where we have explored each of the cases separately in greater details. By gathering some of the details below, we hope to illustrate the purpose and the coherence of our project.…”

Section: Insights Into Complex Disordersupporting

confidence: 80%

From solutions to molecular emulsions

Perera

2016

Pure and Applied Chemistry

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Concentration fluctuations play an important role in the statistical description of the stability of liquids, particularly in the neighborhood of phase transitions. Classical thermodynamics is blind to fluctuations, and statistical thermodynamics is required to fully understand quantities such as the isothermal compressibility or heat capacity, by linking them to fluctuations of appropriate statistical microscopic quantities and showing that they are response functions. This is illustrated by the seminal Kirkwood–Buff theory of solutions. However, the existence of micro-heterogeneous structures, particularly in aqueous mixtures, which leads to large Kirkwood–Buff integrals, suggest that micro-heterogeneity is a form of concentration fluctuation. This interpretation becomes difficult to accept when extrapolated to larger micro-heterogeneous structures such as micellar aggregates in micro-emulsions. By analyzing how different methods, experimental, computer experiments and theoretical approaches deal with the underlying duality behind these two physical manifestations, we put in evidence the need to reconsider the description of liquids by incorporating the description of emergent “objects”, such as the micro-heterogeneous structures from a molecular point of view. On this path, the concept of “molecular emulsion” allows to describe in a unified way all type of disordered liquids, from solutions to the organized liquids of soft matter.

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Section: Insights Into Complex Disordersupporting

confidence: 80%

From solutions to molecular emulsions

Perera

2016

Pure and Applied Chemistry

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“…The fact that both methods produce pre-peak in relation to the clusters that appear, illustrates the link between symmetry and clustering. Indeed, in a recent work [65], we have shown that the core-soft repulsion can be extracted as an effective 1-component interaction from a binary mixture of site-site interaction model with preferential attraction, and which has a cluster pre-peak. However, soft-core models have limitations when it comes to mixtures such as aqueous mixtures or mixtures of associating species with neutral ones [66].…”

Section: Core-soft Modelsmentioning

confidence: 99%

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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“…The dimer bonds were kept fixed using a SHAKE algorithm [51], with a tolerance factor of 10 −5 . Since the system can undergo a demixing transition, we have systematically checked that the thermodynamic conditions under consideration were away from instability by inspection of the small wave vector behavior of the concentration-concentration structure factor [52,53]. For our mixture this quantity is defined by…”

Section: The Modelmentioning

confidence: 99%

“…In the study of demixing, this approximation is harmless, since the positions of R and OH sites within the same molecule are obviously tightly bound. The site-site structure factors are numerically determined from the spatial configurations generated during additional NVT simulation runs (in order to keep the box size constant for the binning procedure in Q-space) using standard procedures [53].…”

Section: The Modelmentioning

confidence: 99%

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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Pattern formation in binary fluid mixtures induced by short-range competing interactions

Cited by 13 publications

References 50 publications

From solutions to molecular emulsions

From solutions to molecular emulsions

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

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

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