Dynamic transitions in a three dimensional associating lattice gas model

Szortyka, Marcia M.; Henriques, Vera B.; Girardi, M.; Barbosa, Márcia C.

doi:10.1063/1.3354112

Cited by 16 publications

(38 citation statements)

References 25 publications

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“…This is different from the behavior presented by liquid water, but is common to other lattice models. 15,16,27 A possible reason for this discrepancy is the fact that bonding is more rigid in the lattice model, thus reducing the mobility of particles as compared to continuous models, in which rotations allow for slightly distorted bonds.…”

Section: A Diffusion Anomalymentioning

confidence: 99%

“…In order to address this question, a number of models which display criticality were investigated as to the presence of fragile-to-strong transitions. [14][15][16] These studies have shown that on crossing the critical line, fragile-to-strong, strong-to-strong, or even fragile-to-fragile transitions could be observed, depending on the specific structure of the phases separated by the critical line. In the particular case of the associated lattice gas model ͑ALG͒, which presents two critical lines, two kinds of dynamic transitions are also present.…”

Section: Introductionmentioning

confidence: 99%

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Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Szortyka

Fiore

Henriques

et al. 2010

The Journal of Chemical Physics

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A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide J. Chem. Phys. 135, 124507 (2011) Dynamics of thermal diffusion in a linear temperature field J. Appl. Phys. 110, 044908 (2011) Soret motion in non-ionic binary molecular mixtures J. Chem. Phys. 135, 054102 (2011) On the coupling between slow diffusion transport and barrier crossing in nucleation J. Chem. Phys In this paper we investigate the dynamic properties of the minimal Bell-Lavis ͑BL͒ water model and their relation to the thermodynamic anomalies. The BL model is defined on a triangular lattice in which water molecules are represented by particles with three symmetric bonding arms interacting through van der Waals and hydrogen bonds. We have studied the model diffusivity in different regions of the phase diagram through Monte Carlo simulations. Our results show that the model displays a region of anomalous diffusion which lies inside the region of anomalous density, englobed by the line of temperatures of maximum density. Further, we have found that the diffusivity undergoes a dynamic transition which may be classified as fragile-to-strong transition at the critical line only at low pressures. At higher densities, no dynamic transition is seen on crossing the critical line. Thus evidence from this study is that relation of dynamic transitions to criticality may be discarded.

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Section: A Diffusion Anomalymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Szortyka

Fiore

Henriques

et al. 2010

The Journal of Chemical Physics

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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%

“…26 Dynamic and thermodynamic properties of the system were previously obtained by Monte Carlo simulations 26,28,29 and analytical methods. 30 The model consists of a body centered cubic lattice where sites can be either occupied (σ i = 1) by a water molecule or empty (σ i = 0).…”

Section: The Pure Water Model: Algmentioning

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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“…Both models present several of the anomalous features of water [14][15][16][17][18][19][20][21][22][23][24][25][26][27]. However, the second kind of model does not involve specific orientation of low-energy pairs of particles: pair energy is controlled by distance, not by orientation.…”

Section: Introductionmentioning

confidence: 99%

Hydration and anomalous solubility of the Bell-Lavis model as solvent

et al. 2012

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We address the investigation of the solvation properties of the minimal orientational model for water originally proposed by [Bell and Lavis, J. Phys. A 3, 568 (1970)]. The model presents two liquid phases separated by a critical line. The difference between the two phases is the presence of structure in the liquid of lower density, described through the orientational order of particles. We have considered the effect of a small concentration of inert solute on the solvent thermodynamic phases. Solute stabilizes the structure of solvent by the organization of solvent particles around solute particles at low temperatures. Thus, even at very high densities, the solution presents clusters of structured water particles surrounding solute inert particles, in a region in which pure solvent would be free of structure. Solute intercalates with solvent, a feature which has been suggested by experimental and atomistic simulation data. Examination of solute solubility has yielded a minimum in that property, which may be associated with the minimum found for noble gases. We have obtained a line of minimum solubility (TmS) across the phase diagram, accompanying the line of maximum density. This coincidence is easily explained for noninteracting solute and it is in agreement with earlier results in the literature. We give a simple argument which suggests that interacting solute would dislocate TmS to higher temperatures.

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Dynamic transitions in a three dimensional associating lattice gas model

Cited by 16 publications

References 25 publications

Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

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

Hydration and anomalous solubility of the Bell-Lavis model as solvent

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