35 research outputs found
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 , 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 , where is the Onsager critical temperature.
In this way one can observe a phase transition between an ordered phase
() by means of a single simulation. By
starting the simulations with fully disordered initial configurations with
magnetization corresponding to , 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 ,
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 () 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 catalytic reaction on a one-dimensional chain in contact with a reservoir
for the particles. The particles of species and 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 and
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) -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., , , and , 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