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

Furlan, Alexandre Penteado; Fiore, Carlos E.; Barbosa, Márcia C.

doi:10.1103/physreve.92.032404

Cited by 4 publications

(18 citation statements)

References 68 publications

(120 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Variants of the ALG model have been investigated, among them, three-dimensional (3D) [11][12][13] and symmetric versions 14,15 . The 3D model 11,12 is defined on a bodycentered cubic lattice in which each molecule possesses four bonding, and four inert arms.…”

Section: Introductionmentioning

confidence: 99%

Order-disorder transition in a two-dimensional associating lattice gas

2019

Self Cite

View full text Add to dashboard Cite

We study an associating lattice gas (ALG) using Monte Carlo simulation on the triangular lattice and semianalytical solutions on Husimi lattices. In this model, the molecules have an orientational degree of freedom and the interactions depend on the relative orientations of nearest-neighbor molecules, mimicking the formation of hydrogen bonds. We focus on the transition between the high-density liquid (HDL) phase and the isotropic gas phase in the limit of full occupancy, corresponding to chemical potential µ → ∞, which has not yet been studied systematically. Simulation results show a continuous phase transition at τ c = k B T c /γ = 0.4763(1) (where −γ is the bond energy) between the low-temperature HDL phase, with a non-vanishing mean orientation of the molecules, and the high-temperature isotropic phase. Results for critical exponents and the Binder cumulant indicate that the transition belongs to the three-state Potts model universality class, even though the ALG Hamiltonian does not have the full permutation symmetry of the Potts model. In contrast with simulation, the Husimi lattice results furnish a discontinuous phase transition, characterized by a discontinuity of the nematic order parameter. The transition temperatures (τ c = 0.51403 and 0.51207 for trees built with triangles and hexagons, respectively) are slightly higher than the one found via simulation. Since the Husimi lattice studies show that the ALG phase diagram features a discontinuous gas-HDL line for finite µ, three possible scenarios arise. The first is that in the limit µ → ∞ the first-order line ends in a critical point; the second is a change in the nature of the transition at some finite chemical potential; the third is that the entire line is one of continuous phase transitions. Results from other ALG models and the fact that mean-field approximations show a discontinuous phase transition for the three-state Potts model (known to possess a continuous transition) lends some weight to the third alternative.Following the ideas of Bell and Lavis, Henriques and Barbosa introduced a two-dimensional (2D) associating arXiv:1903.08306v1 [cond-mat.stat-mech]

show abstract

Section: Introductionmentioning

confidence: 99%

Order-disorder transition in a two-dimensional associating lattice gas

2019

Self Cite

View full text Add to dashboard Cite

show abstract

“…1(b). Later MC simulations 35 supported the phase behavior of Fig. 1(c), with two coexistence lines (DF-LDL and LDL-HDL) ending at two tricritical points (tc 1 and tc 2 ), which are linked by a critical DF-LDL line.…”

Section: Introductionmentioning

confidence: 63%

“…We study the symmetric version of the Henriques and Barbosa (H&B) 21 associating lattice gas (ALG) model, investigated in Refs. 22,34,35,41 . The model is defined on the triangular lattice (coordination number z = 6), where each site i can be either empty (σ i = 0) or occupied by a single molecule (σ i = 1).…”

Section: Modelmentioning

confidence: 99%

“…This model is defined on the body-centered cubic lattice, where each molecule can form up to four hydrogen bonds with NNs, similar to H 2 O. While these bonds lower their energy, nonbonding molecules at NN 22,34,35 in panels (a), (b), and (c), respectively. Solid and dashed lines represent continuous and discontinuous phase transitions, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…Several modifications of the H&B model have been proposed 22,35,40 . Of particular interest here is the symmetric version introduced by Balladares et al 22 , in which no distinction is made between donor and acceptor arms.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Phase diagram and critical properties of a two-dimensional associating lattice gas

Ibagon,

Furlan,

Oliveira

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

We revisit the associating lattice gas (ALG) introduced by Henriques et al. [PRE 71, 031504 (2005)] in its symmetric version. In this model, defined on the triangular lattice, interaction between molecules occupying nearest-neighbor sites depends on their relative orientation, mimicking the formation of hydrogen bonds in network-forming fluids. Although all previous studies of this model agree that it has a disordered fluid (DF), a low-density liquid (LDL) and a high-density liquid (HDL) phase, quite different forms have been reported for its phase diagram. Here, we present a thorough investigation of its phase behavior using both transfer matrix calculations and Monte Carlo (MC) simulations, along with finite-size scaling extrapolations. Results in striking agreement are found using these methods. The critical point associated with the DF-HDL transition at full occupancy, identified by Furlan and coworkers [Phys. Rev. E 100, 022109 (2019)] is shown to be one terminus of a critical line separating these phases. In opposition to previous simulation studies, we find that the transition between the DF and LDL phases is always discontinuous, similar to the LDL-HDL transition. The associated coexistence lines meet at the point where the DF-HDL critical line ends, making it critical-end-point. Overall, the form of the phase diagram observed in our simulations is very similar to that found in the exact solution of the model on a Husimi lattice. Our results confirm that, despite the existence of some waterlike anomalies in this model, it is unable to reproduce key features of the phase behavior of liquid water.

show abstract