相关论文: Liquid polymorphism and density anomaly in a three…
Molecular Dynamic and Monte Carlo studies are performed in a family of core-softened (CS) potential, composed by two length scales: a repulsive shoulder at short distances and the another a variable scale, that can be repulsive or strongly…
We use an extension of fundamental measure theory to lattice hard-core fluids to study the phase diagram of two different systems. First, two-dimensional parallel hard squares with edge-length $\sigma=2$ in a simple square lattice. This…
A generalized Van der Waals approach is developed for anisotropic fluids in disordered porous media. As the reference system a hard spherocylinder fluid in a disordered porous medium is considered and described in the framework of the…
Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of…
We study lattice gas models with the imposition of a constraint on the maximum number of bonds (nearest neighbor interactions) that particles can participate in. The critical parameters, as well as the coexistence region are studied using…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
While the realistically modeling of the thermodynamic behavior of fluids usually demands elaborated atomistic models, much have been learned from simplified ones. Here, we investigate a model where point-like particles (with activity $z_0$)…
We introduce a nonequilibrium off--lattice model for anisotropic phenomena in fluids. This is a Lennard--Jones generalization of the driven lattice--gas model in which the particles' spatial coordinates vary continuously. A comparison…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Conserved lattice gas (CLG) models in one dimension exhibit absorbing state phase transition (APT) with simple integer exponents $\beta=1=\nu=\eta$ whereas the same on a ladder belong to directed percolation (DP)universality. We conjecture…
The driven lattice gas (DLG) evolving at low temperature helps understanding the kinetics of pattern formation in unstable mixtures under anisotropic conditions. We here develop a simple theoretical description of kinetics in Monte Carlo…
We present a Monte Carlo study of a lattice gas driven out of equilibrium by a local hopping bias. Sites can be empty or occupied by one of two types of particles, which are distinguished by their response to the hopping bias. All particles…
We present a two-dimensional lattice gas with anisotropic interactions which model the known properties of the surface reconstructions of CdTe and ZnSe. In constrast to an earlier publication [12], the formation of anion dimers is…
An analysis of the random lattice gas in the annealed limit is presented. The statistical mechanics of disordered lattice systems is briefly reviewed. For the case of the lattice gas with an arbitrary uniform interaction potential and…
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
This paper is concerned with a diffuse interface model for the gas-liquid phase transition. The model consists the compressible Navier-Stokes equations with van der Waals equation of state and a modified Allen-Cahn equation. The global…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…