We study by kinetic Monte Carlo simulations the catalytic oxidation of carbon monoxide on a surface in the presence of contaminants in the gas phase. The process is simulated by a Ziff-Gulari-Barshad (ZGB) model that has been modified to include the
effect of the contaminants and to eliminate the unphysical oxygen-poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. We find that, if the impurities can not desorb, no matter how small their proportion in the gas mixture, the first order transition and the reactive window that characterize the ZGB model disappear. The coverages become continuous, and once the surface has reached a steady state there is no production of CO$_2$. This is quite different from the behavior of a system in which the surface presents a fixed percentage of impurities. When the contaminants are allowed to desorb, the reactive window appears again, and disappears at a value that depends on the proportion of contaminants in the gas and on their desorption rate.
We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is introduced by an
Eley-Rideal-type mechanism that occurs with probability p, 0 <= p <= 1. We find that, besides the well known effect of eliminating the second-order phase transition between the reactive state and an O-poisoned state, the coadsorption step has a strong effect on the transition between the reactive state and the CO-poisoned state. The coexistence curve between these two states terminates at a critical value k_c of the desorption rate k which now depends on p. Our Monte Carlo simulations and finite-size scale analysis indicate that k_c decreases with increasing values of p. For p=1, there appears to be a sharp phase transition between the two states only for k at(or near) zero.
We present a numerical study based on Monte Carlo algorithm of the magnetic properties of a mixed Ising ferrimagnetic model on a cubic lattice where spins $sigma =pm 1/2$ and spins $S=0,pm 1$ are in alternating sites on the lattice. We carried out ex
act ground state calculations and employ a Monte Carlo simulation to obtain the finite-temperature phase diagram of the model. A compensation point appears when the next-nearest-neighbor interaction between the spins $sigma =pm 1/2$ exceeds a minimum value. We found a strong dependence of the compensation temperature with the interactions in the Hamiltonian, particulary the crystal field and the external field. An applied field can change the range of values of the compensation temperature from zero up to a maximum value that depends on the field.
The nanoscopic structure and the stationary propagation velocity of (1+1)-dimensional solid-on-solid interfaces in an Ising lattice-gas model, which are driven far from equilibrium by an applied force, such as a magnetic field or a difference in (ele
ctro)chemical potential, are studied by an analytic nonlinear-response approximation together with kinetic Monte Carlo simulations. Here we consider the case that the system is coupled to a two-dimensional phonon bath. In the resulting dynamic, transitions that conserve the system energy are forbidden, and the effects of the applied force and the interaction energies do not factorize (a so-called hard dynamic). In full agreement with previous general theoretical results we find that the local interface width changes dramatically with the applied force. However, in contrast with other hard dynamics, this change is nonmonotonic in the driving force. However, significant differences between theory and simulation are found near two special values of the driving force, where certain transitions allowed by the solid-on-solid model become forbidden by the phonon-assisted dynamic. Our results represent a significant step toward providing a solid physical foundation for kinetic Monte Carlo simulations.
