Liquid polymorphism, density anomaly and H-bond disruption in associating lattice gases

Balladares, Aline Lopes; Henriques, Vera B.; Barbosa, Márcia C.

doi:10.1088/0953-8984/19/11/116105

Cited by 16 publications

(64 citation statements)

References 36 publications

(42 reference statements)

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“…The physical motivation behind these studies is the assumption that two length scales systems exhibit the same anomalous behaviors present in water. Confirming this hypothesis a number of continuous [1][2][3][4][5][6][7] and lattice gas models [8][9][10][11][12][13][14][15][16] show the presence of density, diffusion, and structural anomalous behavior as observed in water [17,18].…”

Section: Introductionmentioning

confidence: 54%

“…By lowering T * , the λ line is crossed, which one sublattice is emptied and the others remaining filled with an reorganization of the inert arms that form the above ordered zig-zag structure. This the λ line transition is identified by the peak of the specific heat at constant volume c V [15].…”

Section: The Density Of Bondsmentioning

confidence: 99%

“…The phase behavior of the system in the absence of obstacles was already analyzed in a previous publication [15] and it is reviewed as follows. At ground state, T * ≡ T /v = 0, the grand potential per site is = e − μN where e = H /L 2 .…”

Section: The Modelmentioning

confidence: 99%

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Influence of disordered porous media on the anomalous properties of a simple water model

2015

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The thermodynamic, dynamic, and structural behavior of a water-like system confined in a matrix is analyzed for increasing confining geometries. The liquid is modeled by a two-dimensional associating lattice gas model that exhibits density and diffusion anomalies, similar to the anomalies present in liquid water. The matrix is a triangular lattice in which fixed obstacles impose restrictions to the occupation of the particles. We show that obstacles shorten all lines, including the phase coexistence, the critical and the anomalous lines. The inclusion of a very dense matrix not only suppresses the anomalies but also the liquid-liquid critical point.

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Section: Introductionmentioning

confidence: 54%

Section: The Density Of Bondsmentioning

confidence: 99%

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Influence of disordered porous media on the anomalous properties of a simple water model

2015

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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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“…It was also shown that the for the presence of the anomalies it is not relevant the distinction between the acceptor and donor arm in the hydrogen bond. 38 Which would be the contribution of the directionality in these models? In order to answer this question in this paper we explore thoroughly the properties of the Bell-Lavis model.…”

Section: Introductionmentioning

confidence: 99%

Liquid polymorphism, order-disorder transitions and anomalous behavior: A Monte Carlo study of the Bell–Lavis model for water

Fiore

Szortyka

Barbosa

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. The Bell-Lavis model for liquid water is investigated through numerical simulations. The lattice-gas model on a triangular lattice presents orientational states and is known to present a highly bonded low density phase and a loosely bonded high density phase. We show that the model liquid-liquid transition is continuous, in contradiction with mean-field results on the Husimi cactus and from the cluster variational method. We define an order parameter which allows interpretation of the transition as an order-disorder transition of the bond network. Our results indicate that the order-disorder transition is in the Ising universality class. Previous proposal of an Ehrenfest second order transition is discarded. A detailed investigation of anomalous properties has also been undertaken. The line of density maxima in the HDL phase is stabilized by fluctuations, absent in the mean-field solution.

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Liquid polymorphism, density anomaly and H-bond disruption in associating lattice gases

Cited by 16 publications

References 36 publications

Influence of disordered porous media on the anomalous properties of a simple water model

Influence of disordered porous media on the anomalous properties of a simple water model

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

Liquid polymorphism, order-disorder transitions and anomalous behavior: A Monte Carlo study of the Bell–Lavis model for water

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