Francisco Sastre

Thermodynamic and structural properties of confined discrete-potential fluids

The thermodynamic and structural behaviors of confined discrete-potential fluids are analyzed by computer simulations, studying in a systematic way the effects observed by varying the density, temperature, and parameters of the potentials that characterize the molecule-molecule interactions. The Gibbs ensemble simulation technique for confined fluids [A. Z. Panagiotopoulos, Mol. Phys. 62, 701 (1987)] is applied to a fluid confined between two parallel hard walls. Two different systems have been considered, both formed by spherical particles that differ by the interparticle pair potential: a square well plus square shoulder or a square shoulder plus square well interaction. These model interactions can describe in an effective way pair potentials of real molecular and colloidal systems. Results are compared with the simpler reference systems of square-shoulder and square-well fluids, both under confinement. From the adsorption characterization through the use of density profiles, it is possible to obtain specific values of the interparticle potential parameters that result in a positive to negative adsorption transition.

Critical phenomena of the majority voter model in a three-dimensional cubic lattice.

In this work we investigate the critical behavior of the three-dimensional simple-cubic majority voter model. Using numerical simulations and a combination of two different cumulants, we evaluated the critical point with a higher accuracy than the previous numerical result found by Yang, Kim, and Kwak [Phys. Rev. E 77, 051122 (2008)]. Using standard finite-size scaling theory and scaling corrections, we find that the critical exponents ν,γ, and β are the same as those of the three-dimensional Ising model.

Discrete perturbation theory for continuous soft-core potential fluids

In this work, we present an equation of state for an interesting soft-core continuous potential [G. Franzese, J. Mol. Liq. 136, 267 (2007)] which has been successfully used to model the behavior of single component fluids that show some water-type anomalies. This equation has been obtained using discrete perturbation theory. It is an analytical expression given in terms of density, temperature, and the set of parameters that characterize the intermolecular interaction. Theoretical results for the vapor-liquid phase diagram and for supercritical pressures are compared with previous and new simulation data and a good agreement is found. This work also clarifies discrepancies between previous Monte Carlo and molecular dynamics simulation results for this potential.

CRITICAL PHENOMENA IN THE MAJORITY VOTER MODEL ON TWO DIMENSIONAL REGULAR LATTICES

In this work we studied the critical behavior of the critical point as a function of the number of nearest neighbors on two-dimensional regular lattices. We performed numerical simulations on triangular, hexagonal, and bilayer square lattices. Using standard finite-size scaling theory we found that all cases fall in the two-dimensional Ising model universality class, but that the critical point value for the bilayer lattice does not follow the regular tendency that the Ising model shows.

Antiferromagnetic majority voter model on square and honeycomb lattices

An antiferromagnetic version of the well-known majority voter model on square and honeycomb lattices is proposed. Monte Carlo simulations give evidence for a continuous order–disorder phase transition in the stationary state in both cases. Precise estimates of the critical point are found from the combination of three cumulants, and our results are in good agreement with the reported values of the equivalent ferromagnetic systems. The critical exponents 1/ν, γ/ν and β/ν were found. Their values indicate that the stationary state of the antiferromagnetic majority voter model belongs to the Ising model universality class.

Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free energy of a square-well fluid

ABSTRACT The microcanonical-ensemble computer simulation method (MCE) is used to evaluate the perturbation terms Ai of the Helmholtz free energy of a square-well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the determination of perturbation terms of discrete-potential systems such as the SW fluid and surpass the standard NVT canonical ensemble Monte Carlo method, allowing the calculation of the first six expansion terms. Results are presented for the case of a SW potential with attractive ranges 1.1 ≤ λ ≤ 1.8. Using semi-empirical representation of the MCE values for Ai, we also discuss the accuracy in the determination of the phase diagram of this system.

Microcanonical ensemble simulation method applied to discrete potential fluids.

In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model [A. Hüller and M. Pleimling, Int. J. Mod. Phys. C 13, 947 (2002)0129-183110.1142/S0129183102003693], to the case of simple fluids. An algorithm is developed by measuring the transition rates probabilities between macroscopic states, that has as advantage with respect to conventional Monte Carlo NVT (MC-NVT) simulations that a continuous range of temperatures are covered in a single run. For a given density, this new algorithm provides the inverse temperature, that can be parametrized as a function of the internal energy, and the isochoric heat capacity is then evaluated through a numerical derivative. As an illustrative example we consider a fluid composed of particles interacting via a square-well (SW) pair potential of variable range. Equilibrium internal energies and isochoric heat capacities are obtained with very high accuracy compared with data obtained from MC-NVT simulations. These results are important in the context of the application of the Hüller-Pleimling method to discrete-potential systems, that are based on a generalization of the SW and square-shoulder fluids properties.

An alternative order-parameter for non-equilibrium generalized spin models on honeycomb lattices

An alternative definition for the order-parameter is proposed, for a family of non-equilibrium spin models with up-down symmetry on honeycomb lattices, and which depends on two parameters. In contrast to the usual definition, our proposal takes into account that each site of the lattice can be associated with a local temperature which depends on the local environment of each site. Using the generalised voter motel as a test case, we analyse the phase diagram and the critical exponents in the stationary state and compare the results of the standard order-parameter with the ones following from our new proposal, on the honeycomb lattice. The stationary phase transition is in the Ising universality class. Finite-size corrections are also studied and the Wegner exponent is estimated as

Stochastic analog to phase transitions in chaotic coupled map lattices.

\omega=1.06(9)

Critical temperature determination on a square-well fluid using an adaptation of the Microcanonical-ensemble computer simulation method

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