arXiv subjects

Vera B. Henriques

Publications and source records attributed to Vera B. Henriques.

12 recordsLinked to original sources

arXiv2015

Recovering the equivalence of ensembles II: An Ising chain with competing short and long-range interactions

In a pioneer work, John Nagle has shown that an Ising chain with competing short and long-range interactions displays second and first-order phase transitions separated by a tricritical point. More recently, it has been claimed that Nagle's model provides an example of the inequivalence between canonical and microcanonical calculations. We then revisit Nagle's original solution, as well as the usual formulation of the problem in a canonical ensemble, which lead to the same results. Also, in contrast to recent claims, we show that an alternative formulation in the microcanonical ensemble, with the adequate choice of the fixed thermodynamic extensive variables, leads to equivalent thermodynamic results.

cond-mat.stat-mech↗

arXiv2015

Recovering the equivalence of ensembles

The equivalence of thermodynamic results in the canonical and the microcanonical ensembles has been questioned in some calculations for spin models with long-range interactions. We show that these claims of inequivalence are related to an inadequate definition of the independent (density) variables in the microcanonical ensemble. We illustrate this point with the example of a simple spin-1 ideal paramagnet, and then revisit the original calculations of Barré, Mukamel, and Ruffo, for a mean-field spin-1 Blume-Capel model. If the microcanonical ensemble is defined in terms of adequate density variables, we show that there is no disagreement with the calculations in the usual canonical ensemble (with fixed thermodynamic field variables).

cond-mat.stat-mech↗

arXiv2013

Lattice solution model for order-disorder transitions in membranes and Langmuir monolayers

Lipid monolayers and bilayers have been used as experimental models for the investigation of membrane thermal transitions. The main transition takes place near ambient temperatures for several lipids and reflects the order-disorder transition of lipid hydrocarbonic chains, which is accompanied by a small density gap. Equivalence between the transitions in the two systems has been argued by several authors. The two-state statistical model adopted by numerous authors for different properties of the membrane, such as permeability, diffusion, mixture or insertion of cholesterol or protein, is inadequate for the description of charged membranes, since it lacks a proper description of surface density. We propose a lattice solution model which adds interactions with water molecules to lipid-lipid interactions and obtain its thermal properties under a mean-field approach. Density variations, although concomitant with chain order variations, are independent of the latter. The model presents both chain order and gas-liquid transitions, and extends the range of applicability of previous models, yielding Langmuir isotherms in the full range of pressures and areas.

physics.bio-ph↗

arXiv2012

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

We address the investigation of the solvation properties of the minimal orientational model for water, originally proposed by Bell and Lavis. 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 orientational order of particles. We have considered the effect of small 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 in density (TMD). This coincidence is easily explained for non-interacting 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.

cond-mat.stat-mech↗

arXiv2012

Connection Between Minimum of Solubility and Temperature of Maximum Density in an Associating Lattice Gas Model

In this paper we investigate the solubility of a hard - sphere gas in a solvent modeled as an associating lattice gas (ALG). The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated thr ough Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and 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.

cond-mat.stat-mech↗

arXiv2010

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

In this paper we investigate the dynamic properties of the minimal Bell-Lavis (BL) water model and their relation to the thermodynamic anomalies. The Bell-Lavis 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 (TMD). 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.

cond-mat.stat-mech↗

arXiv2009

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

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.

cond-mat.stat-mech↗

arXiv2006

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

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.

cond-mat.soft↗

arXiv2006

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

We have investigated the effects of either distorting hydrogen bonds or removing proton degeneracy on the thermodynamic properties of a minimal model for associating liquids. The presence of two liquid phases and a density anomaly is unaffected in both cases. Increasing the degeneracy of bonded structures leads to lower temperature critical points and a steeper liquid-liquid coexistence line, implying a low density liquid of larger entropy. Analysis of the hydrogen bond net accross the phase diagram indicates that the density anomaly is accompanied by a steep reduction of hydrogen bond density, which introduces a restriction on a correlation which has been preconized long ago. This feature is present independent of bond distortion or of the presence of proton entropy.

cond-mat.soft↗

arXiv2005

Liquid Polymorphism and Double Criticality in a Lattice Gas Model

We analyze the possible phase diagrams of a simple model for an associating liquid proposed previously. Our two-dimensional lattice model combines oreintati onal ice-like interactions and \"{}Van der Waals\"{} interactions which may be repulsive, and in this case represent a penalty for distortion of hydrogen bonds in the presence of extra molecules. These interactions can be interpreted in terms of two competing distances, but not necessarily soft-core. We present mean -field calculations and an exhaustive simulation study for different parameters which represent relative strength of the bonding interaction to the energy penalty for its distortion. As this ratio decreases, a smooth disappearance of the doubl e criticality occurs. Possible connections to liquid-liquid transitions of molecul ar liquids are suggested.

cond-mat.soft↗

arXiv2004

Liquid Polymorphism and Density Anomaly in a Lattice Gas Model

We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom represented through thermal \char`\"{}ice variables\char`\"{} . The competition between the directional attractive forces and the soft core potential leads to a phase diagram in which two liquid phases and a density anomaly are present. The coexistence line between the low density liquid and the high density liquid has a positive slope contradicting the surmise that the presence of a density anomaly implies that the high density liquid is more entropic than the low density liquid.

cond-mat.stat-mech↗

arXiv1997

Kawasaki dynamics and equilibrium distributions in simulations of phase separating systems

We compare equilibrium probability distributions obtained from Monte Carlo simulations for different spin exchange dynamics with the exact Boltzmann distribution for the fixed magnetization Ising model on small lattices. We present simple arguments and numerical evidence in order to show that "efficient" Kawasaki exchange does not lead to Boltzmann equilibrium distributions and that nearest-neighbour equal spin-exchange must be considered. Arbitrary distance opposite spin interchange is indicated as an alternative to obtaining the full phase diagram with phase separation.

cond-mat.stat-mech↗