Numerical study of a first-order irreversible phase transition in a CO+NO catalyzed reaction model

The first-order irreversible phase transitions (IPT) of the Yaldran-Khan model (Yaldran-Khan, J. Catal. 131, 369, 1991) for the CO+NO reaction is studied using the constant coverage (CC) ensemble and performing epidemic simulations. The CC method allows the study of hysteretic effects close to coexistence as well as the location of both the upper spinodal point and the coexistence point. Epidemic studies show that at coexistence the number of active sites decreases according to a (short-time) power law followed by a (long-time) exponential decay. It is concluded that first-order IPT's share many characteristic of their reversible counterparts, such as the development of short ranged correlations, hysteretic effects, metastabilities, etc.Comment: 17 pages, 10 figure

Finite size effects on the phase diagram of a binary mixture confined between competing walls

A symmetrical binary mixture AB that exhibits a critical temperature T_{cb} of phase separation into an A-rich and a B-rich phase in the bulk is considered in a geometry confined between two parallel plates a distance D apart. It is assumed that one wall preferentially attracts A while the other wall preferentially attracts B with the same strength (''competing walls''). In the limit $D\to \infty$, one then may have a wetting transition of first order at a temperature T_{w}, from which prewetting lines extend into the one phase region both of the A-rich and the B-rich phase. It is discussed how this phase diagram gets distorted due to the finiteness of D% : the phase transition at T_{cb} immediately disappears for D<\infty due to finite size rounding, and the phase diagram instead exhibit two two-phase coexistence regions in a temperature range T_{trip}<T<T_{c1}=T_{c2}. In the limit D\to \infty T_{c1},T_{c2} become the prewetting critical points and T_{trip}\to T_{w}. For small enough D it may occur that at a tricritical value D_{t} the temperatures T_{c1}=T_{c2} and T_{trip} merge, and then for D<D_{t} there is a single unmixing critical point as in the bulk but with T_{c}(D) near T_{w}. As an example, for the experimentally relevant case of a polymer mixture a phase diagram with two unmixing critical points is calculated explicitly from self-consistent field methods

Dynamical and stationary critical behavior of the Ising ferromagnet in a thermal gradient

In this paper we present and discuss results of Monte Carlo numerical simulations of the two-dimensional Ising ferromagnet in contact with a heat bath that intrinsically has a thermal gradient. The extremes of the magnet are at temperatures $T_1<T_c<T_2$, where $T_c$ is the Onsager critical temperature. In this way one can observe a phase transition between an ordered phase ($TT_c$) by means of a single simulation. By starting the simulations with fully disordered initial configurations with magnetization $m\equiv 0$ corresponding to $T=\infty$, which are then suddenly annealed to a preset thermal gradient, we study the short-time critical dynamic behavior of the system. Also, by setting a small initial magnetization $m=m_0$, we study the critical initial increase of the order parameter. Furthermore, by starting the simulations from fully ordered configurations, which correspond to the ground state at T=0 and are subsequently quenched to a preset gradient, we study the critical relaxation dynamics of the system. Additionally, we perform stationary measurements ($t\rightarrow\infty$) that are discussed in terms of the standard finite-size scaling theory. We conclude that our numerical simulation results of the Ising magnet in a thermal gradient, which are rationalized in terms of both dynamic and standard scaling arguments, are fully consistent with well established results obtained under equilibrium conditions

Equilibrium Properties of A Monomer-Monomer Catalytic Reaction on A One-Dimensional Chain

We study the equilibrium properties of a lattice-gas model of an $A + B \to 0$ catalytic reaction on a one-dimensional chain in contact with a reservoir for the particles. The particles of species $A$ and $B$ are in thermal contact with their vapor phases acting as reservoirs, i.e., they may adsorb onto empty lattice sites and may desorb from the lattice. If adsorbed $A$ and $B$ particles appear at neighboring lattice sites they instantaneously react and both desorb. For this model of a catalytic reaction in the adsorption-controlled limit, we derive analytically the expression of the pressure and present exact results for the mean densities of particles and for the compressibilities of the adsorbate as function of the chemical potentials of the two species.Comment: 19 pages, 5 figures, submitted to Phys. Rev.

Interfacial adsorption in Potts models on the square lattice

We study the effect of interfacial phenomena in two-dimensional perfect and random (or disordered) $q$-state Potts models with continuous phase transitions, using, mainly, Monte Carlo techniques. In particular, for the total interfacial adsorption, the critical behavior, including corrections to scaling, are analyzed. The role of randomness is scrutinized. Results are discussed applying scaling arguments and invoking findings for bulk critical properties. In all studied cases, i.e., $q = 3$, $4$, and $q = 8$, the spread of the interfacial adsorption profiles is observed to increase linearly with the lattice size at the bulk transition point.Comment: 6 pages, 6 eps figures, 1 table, minor corrections, accepted for publication in Eur. Phys. J.

Influence of auto-organization and fluctuation effects on the kinetics of a monomer-monomer catalytic scheme

We study analytically kinetics of an elementary bimolecular reaction scheme of the Langmuir-Hinshelwood type taking place on a d-dimensional catalytic substrate. We propose a general approach which takes into account explicitly the influence of spatial correlations on the time evolution of particles mean densities and allows for the analytical analysis. In terms of this approach we recover some of known results concerning the time evolution of particles mean densities and establish several new ones.Comment: Latex, 25 pages, one figure, submitted to J. Chem. Phy

Branching and annihilating Levy flights

We consider a system of particles undergoing the branching and annihilating reactions A -> (m+1)A and A + A -> 0, with m even. The particles move via long-range Levy flights, where the probability of moving a distance r decays as r^{-d-sigma}. We analyze this system of branching and annihilating Levy flights (BALF) using field theoretic renormalization group techniques close to the upper critical dimension d_c=sigma, with sigma<2. These results are then compared with Monte-Carlo simulations in d=1. For sigma close to unity in d=1, the critical point for the transition from an absorbing to an active phase occurs at zero branching. However, for sigma bigger than about 3/2 in d=1, the critical branching rate moves smoothly away from zero with increasing sigma, and the transition lies in a different universality class, inaccessible to controlled perturbative expansions. We measure the exponents in both universality classes and examine their behavior as a function of sigma.Comment: 9 pages, 4 figure

Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions

Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal growth, etc.). This article reviews two methods to estimate both interfacial free energies and line tensions by Monte Carlo simulations of simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is based on thermodynamic integration. This method is useful to study flat and inclined interfaces for Ising lattices, allowing also the estimation of line tensions of three-phase contact lines, when the interfaces meet walls (where "surface fields" may act). A generalization to off-lattice systems is described as well. The second method is based on the sampling of the order parameter distribution of the system throughout the two-phase coexistence region of the model. Both the interface free energies of flat interfaces and of (spherical or cylindrical) droplets (or bubbles) can be estimated, including also systems with walls, where sphere-cap shaped wall-attached droplets occur. The curvature-dependence of the interfacial free energy is discussed, and estimates for the line tensions are compared to results from the thermodynamic integration method. Basic limitations of all these methods are critically discussed, and an outlook on other approaches is given