Density anomaly in a competing interactions lattice gas model

Oliveira, Alan Barros de; Barbosa, Márcia C.

doi:10.1088/0953-8984/17/3/001

Cited by 29 publications

(29 citation statements)

References 38 publications

(47 reference statements)

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“…Averaged over orientational degrees of freedom, our model can be seen as some kind of shoulder potential, with the liquid-liquid coexistence line being present only for a repulsive¨van der for which, however, the density anomaly is absent. On the other hand, a density anomaly has been observed in a number of shoulder-like lattice models in which the major ingredient is the competition between two scales [31,32,33]. This feature is present in our case.…”

Section: Results and Conclusionsupporting

confidence: 44%

Liquid polymorphism and density anomaly in a three-dimensional associating lattice gas

Girardi¹,

Balladares²,

Henriques³

et al. 2007

The Journal of Chemical Physics

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We investigate the phase diagram of a three-dimensional associating gas (ALG) model. This model combines orientational ice-like interactions and "van der Waals" that might be repulsive, representing, in this case, a penalty for distortion of hydrogen bonds. These interactions can be interpreted as two competing distances making the connection between this model and continuous isotropic soft-core potentials. We present Monte Carlo studies of the ALG model showing the presence of two liquid phase, two critical points and A density anomaly.

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Section: Results and Conclusionsupporting

confidence: 44%

Liquid polymorphism and density anomaly in a three-dimensional associating lattice gas

Girardi¹,

Balladares²,

Henriques³

et al. 2007

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 [21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

Oliveira

Netz

Colla

et al. 2006

The Journal of Chemical Physics

163

235

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Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential. Dynamic properties are also analyzed by the simulations. We show that, for a chosen shape of the potential, the density, at constant pressure, has a maximum for a certain temperature. The line of temperatures of maximum density (TMD) was determined in the pressure-temperature phase diagram. Similarly the diffusion constant at a constant temperature, D, has a maximum at a density ρ max and a minimum at a density ρ min < ρ max .In the pressure-temperature phase-diagram the line of extrema in diffusivity is outside of TMD line. Although in this interparticle potential lacks directionality, this is the same behavior observed in SPC/E water.

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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.…”

Section: Introductionmentioning

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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Density anomaly in a competing interactions lattice gas model

Cited by 29 publications

References 38 publications

Liquid polymorphism and density anomaly in a three-dimensional associating lattice gas

Liquid polymorphism and density anomaly in a three-dimensional associating lattice gas

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

Diffusion anomaly in a three-dimensional lattice gas

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