Diffusion anomaly in an associating lattice gas model

Szortyka, Marcia M.; Barbosa, Márcia C.

doi:10.1016/j.physa.2007.02.069

Cited by 18 publications

(19 citation statements)

References 45 publications

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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: 69%

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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Section: Introductionmentioning

confidence: 69%

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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“…Moreover, it has both the diffusion and the density anomalies present in water. 19 Here, the model phase diagram is reviewed and analyzed for the presence of dynamic transitions. Two new critical lines were found beyond the liquid-liquid coexistence line.…”

Section: Introductionmentioning

confidence: 99%

Dynamic transitions in a two dimensional associating lattice gas model

Szortyka

Henriques

Girardi

et al. 2009

The Journal of Chemical Physics

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Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces J. Chem. Phys. 135, 184702 (2011) Semi-bottom-up coarse graining of water based on microscopic simulations J. Chem. Phys. 135, 184101 (2011) Hydrophobic interactions in presence of osmolytes urea and trimethylamine-N-oxide J. Chem. Phys. 135, 174501 (2011) Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte J. Chem. Phys. 135, 164705 (2011) Additional information on J. Chem. Phys. Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas ͑ALG͒ model on different regions of the phase diagram. The ALG model combines a two dimensional lattice gas where particles interact through a soft core potential and orientational degrees of freedom. The competition between soft core potential and directional attractive forces results in a high density liquid phase, a low density liquid phase, and a gas phase. Besides anomalies in the behavior of the density with the temperature at constant pressure and of the diffusion coefficient with density at constant temperature are also found. The two liquid phases are separated by a coexistence line that ends in a bicritical point. The low density liquid phase is separated from the gas phase by a coexistence line that ends in tricritical point. The bicritical and tricritical points are linked by a critical -line. The high density liquid phase and the fluid phases are separated by a second critical -line. We then investigate how the diffusion coefficient behaves on different regions of the chemical potential-temperature phase diagram. We find that diffusivity undergoes two types of dynamic transitions: a fragile-to-strong transition when the critical -line is crossed by decreasing the temperature at a constant chemical potential; and a strong-to-strong transition when the critical -line is crossed by decreasing the temperature at a constant chemical potential.

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“…For the a coarse-grained model of a water monolayer between hydrophobic walls at partial hydration, the density anomaly is included in the diffusion anomaly region, as in water [64]. For an associating lattice gas (ALG) model which combines a two-dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom [65], the diffusion anomaly is included in the density anomaly region, as in the present model. A similar hierarchy has been found also for models in 3D [66] although never observing also the structural anomaly.…”

Section: Monte Carlo Computer Simulationmentioning

confidence: 99%

Hierarchy of anomalies in the two-dimensional Mercedes-Benz model of water

Urbič

Dill

2018

Phys. Rev. E

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We investigate by Monte Carlo simulations density, diffusion and structural anomalies of the simple two dimensional Mercedes-Benz (MB) model of water, which is a very simple toy model for explaining the origin of water properties. MB water molecules are modeled as two-dimensional Lennard-Jones disks, with three orientation-dependent hydrogen-bonding arms, arranged as in the MB logo. The model is in a way also variance of silica-like models. Beside the know thermodynamic anomaly for the model we also found diffusion and structural anomalies and map out the cascade of density, structural, pair entropy and diffusivity anomalies for MB model. The orientational order parameters with three and six fold symmetry were determined and maximum for each observed. The anomalies occur in hierarchy order which is slight variation of hierarchy order in real water. The diffusion anomaly region is the innermost in the hierarchy while for water is density anomaly region.

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Diffusion anomaly in an associating lattice gas model

Cited by 18 publications

References 45 publications

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

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

Dynamic transitions in a two dimensional associating lattice gas model

Hierarchy of anomalies in the two-dimensional Mercedes-Benz model of water

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