Phase behavior of attractive and repulsive ramp fluids: Integral equation and computer simulation studies

Lomba, Enrique; Almarza, N. G.; Martín, C.; McBride, Carl

doi:10.1063/1.2748043

Cited by 60 publications

(56 citation statements)

References 73 publications

(136 reference statements)

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“…This kind of procedures has already been successfully applied to the study of the fluid phase behavior of simple fluids [31][32][33][34] and fluid mixtures. 34 A number of advantages make this class of approaches a preferred tool for these problems.…”

Section: A Wang-landau Type Algorithmmentioning

confidence: 99%

Demixing in binary mixtures of apolar and dipolar hard spheres

Almarza

Lomba

Martín

et al. 2008

The Journal of Chemical Physics

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We study the demixing transition of mixtures of equal size hard spheres and dipolar hard spheres using computer simulation and integral equation theories. Calculations are carried out at constant pressure, and it is found that there is a strong correlation between the total density and the composition. The critical temperature and the critical total density are found to increase with pressure. The critical mole fraction of the dipolar component on the contrary decreases as pressure is augmented. These qualitative trends are reproduced by the theoretical approaches that on the other hand overestimate by far the value of the critical temperature. Interestingly, the critical parameters for the liquid-vapor equilibrium extrapolated from the mixture results in the limit of vanishing neutral hard sphere concentration agree rather well with recent estimates based on the extrapolation of charged hard dumbbell phase equilibria when dumbbell elongation shrinks to zero ͓G. Ganzenmüller and P.

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Section: A Wang-landau Type Algorithmmentioning

confidence: 99%

Demixing in binary mixtures of apolar and dipolar hard spheres

Almarza

Lomba

Martín

et al. 2008

The Journal of Chemical Physics

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“…They possess a repulsive core that exhibits a region of softening where the slope changes dramatically. This region can be a shoulder or a ramp [74][75][76][77] . Despite their simplicity, such models had successfully reproduced the thermodynamic, dynamic, and structural anomalous behavior present in bulk liquid water.…”

Section: Introductionmentioning

confidence: 99%

Anomalies in a waterlike model confined between plates

Krott

Barbosa

2013

The Journal of Chemical Physics

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Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored we observe that in the pressure-temperature phase diagram the temperature of maximum density In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models.

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“…Models from both groups have presented us with many fruitful results regarding the anomalous behavior of liquids. Although the shapes of the potential tails of both groups are very different, they exhibit water-like anomalous behaviors (see e.g., [22][23][24][25][26][27][28][29][30][31][32] and references quoted therein). It has recently been shown that even weakly softened potentials are able to yield water-like anomalies, i.e., in this case anomalies arise without ever invoking (as usually done) the interplay between two repulsive length scales [33,34].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic mechanism of the density anomaly of liquid water

Yasutomi

2015

Front. Phys.

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Although the density anomaly of liquid water has long been studied by many different authors, it is still not clear what thermodynamic mechanism induces the anomaly. The thermodynamic properties of substances are determined by interparticle interactions. We analyze what characteristics of the pair potential cause the density anomaly on the basis of statistical mechanics and thermodynamics using a thermodynamically self-consistent Ornstein-Zernike approximation. We consider a fluid of spherical particles with a pair potential given by a hard-core repulsion plus a soft-repulsion and an attraction. We show that the density anomaly occurs when the value of the soft-repulsive potential at hard-core contact is in some proper range, and that the range depends on the attraction. Furthermore, we show that the behavior of excess internal energy plays an essential role in the density anomaly, and that the behavior is mainly determined by the value of the soft-repulsive potential, especially near the hard-core contact. Our results show that most of the ideas put forward up to now do not explain the direct causes of the density anomaly of liquid water. It has been known for a long time that these ideas tell us nothing about what causes the negative thermal expansion at temperatures below 4 C.•

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Phase behavior of attractive and repulsive ramp fluids: Integral equation and computer simulation studies

Cited by 60 publications

References 73 publications

Demixing in binary mixtures of apolar and dipolar hard spheres

Demixing in binary mixtures of apolar and dipolar hard spheres

Anomalies in a waterlike model confined between plates

Thermodynamic mechanism of the density anomaly of liquid water

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