Liquid polyamorphism and double criticality in a lattice gas model

Henriques, Vera B.; Guisoni, Nara; Barbosa, Marco Aurélio A.; Thielo, Marcelo; Barbosa, Márcia C.

doi:10.1080/00268970500208807

Cited by 36 publications

(36 citation statements)

References 48 publications

(45 reference statements)

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“…To more accurately describe and predict the properties in a broader range of pressures and densities in supercooled water, a "global" crossover equation of state [14], based on a reliable meanfield equation of state, such as a modified van der Waals model [4], is required. Moreover, we did not address an intriguing possibility of the existence of multiple critical points in supercooled water, as predicted by some simulated water models [20].…”

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Scaled Equation of State for Supercooled Water near the Liquid-Liquid Critical Point

2006

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We have developed a scaled parametric equation of state to describe and Upon supercooling, water exhibits anomalous behavior with sharply increasing heat capacity, isothermal compressibility, and the magnitude of negative thermal expansivity [1]. A thermodynamically consistent view on the global phase behavior of supercooled water was formulated by Poole et al. [2]. According to this view, the observed anomalies are associated with density and entropy fluctuations diverging at a critical point of liquid-liquid coexistence that terminates the line of first-order transitions between two liquid aqueous phases: lowdensity liquid and high-density liquid. This "second-critical-point" scenario is supported by 1

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Scaled Equation of State for Supercooled Water near the Liquid-Liquid Critical Point

2006

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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 [13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32]. Unfortunately, these models, even when successful in showing density anomaly and two liquid phases, fail in providing the connection between the isotropic effective potential and the realistic potential of water.…”

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confidence: 99%

Diffusion anomaly in a three-dimensional lattice gas

Girardi

Szortyka

Barbosa

2007

Physica A: Statistical Mechanics and its Applications

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We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a three dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom. From the competition between the directional attractive forces and the soft core potential results two liquid phases, double criticality and density anomaly. We study the mobility of the molecules in this model by calculating the diffusion constant at a constant temperature, D. We show that D has a maximum at a density ρ max and a minimum at a density ρ min < ρ max . Between these densities the diffusivity differs from the one expected for normal liquids. We also show that in the pressure-temperature phase-diagram the line of extrema in diffusivity is close to the liquid-liquid critical point and it is partially inside the temperature of maximum density (TMD) line.

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“…[7][8][9] Even though there are a number of two and three dimensional lattice models that would in principle exhibit the anomalies present in water, 6,16,[19][20][21] here water is represented by the associating lattice gas (ALG) (Refs. [22][23][24][25][26][27][28]) that has already shown the density and diffusion anomalies described above. The ALG does not have the full complexity of the molecular liquid, however it leads to a network-forming fluid in which directionality plays an important role.…”

Section: Introductionmentioning

confidence: 99%

Structure and anomalous solubility for hard spheres in an associating lattice gas model

Szortyka

Girardi

Henriques

et al. 2012

The Journal of Chemical Physics

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In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the "cavity" picture.

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Liquid polyamorphism and double criticality in a lattice gas model

Cited by 36 publications

References 48 publications

Scaled Equation of State for Supercooled Water near the Liquid-Liquid Critical Point

Scaled Equation of State for Supercooled Water near the Liquid-Liquid Critical Point

Diffusion anomaly in a three-dimensional lattice gas

Structure and anomalous solubility for hard spheres in an associating lattice gas model

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