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We derive a pair approximation (PA) for the NO+CO model with instantaneous reactions. For both the triangular and square lattices, the PA, derived here using a simpler approach, yields a phase diagram with an active state for CO-fractions y…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
We present the zero-temperature phase diagram of a square lattice quantum spin 1/2 XY model with four-site ring exchange in a uniform external magnetic field. Using quantum Monte Carlo techniques, we identify various quantum phase…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Reaction-diffusion systems where transition rates exhibit quenched disorder are common in physical and chemical systems. We study pair reactions on a periodic two-dimensional lattice, including continuous deposition and spontaneous…
We study a two-level dissipative non-equilibrium bosonic Rydberg system in an optical lattice, where multiple atoms can occupy a single site. The system is treated using two different approaches: solution of the master equation using a…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
We numerically investigate the nature of the phase transition of the XY model in the heptagonal lattice with the negative curvature, in comparison to other interaction structures such as a flat two-dimensional (2D) square lattice and a…
The ground state of the antiferromagnetic XY model with a kagome lattice is characterized by a well developed accidental degeneracy. As a consequence the phase transition in this system consists in unbinding of pairs of fractional vortices.…
Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a…
The system of mixed hexagonal and square lattices on a spherical surface is examined, with an emphasis on the exploration of the disclination patterns that form in the square-rich regime. To demonstrate the possible outcomes, the Hertzian…
The one-dimensional Kondo lattice model with attractive interaction among the conduction electrons is analyzed in the case of half-filling. It is shown that there are three distinct phases depending on the coupling constants of the model.…
Selective optical excitation of a substrate lattice can drive phase changes across hetero-interfaces. This phenomenon is a non-equilibrium analogue of static strain control in heterostructures and may lead to new applications in optically…
We present kinetic Monte Carlo simulations exploring the nonequilibrium phase diagram of a modified Ziff-Gulari-Barshad (ZGB) dynamic lattice-gas model for the catalytic oxidation of carbon monoxide (CO) on a surface. The modified model…
We present quantum Monte Carlo simulation results on a quantum S=1/2 XY model with ring exchange (the J-K model) on a three-dimensional simple cubic lattice. We first characterize the ground state properties of the pure XY model, obtaining…
We study a modified version of the stochastic susceptible-infected-refractory-susceptible (SIRS) model by employing a nonlinear (exponential) reinforcement in the contagion rate and no diffusion. We run simulations for complete and random…
We study the $k$-NN hard core lattice gas model in which the first $k$ next nearest neighbor sites of a particle are excluded from occupation by other particles on a two dimensional square lattice. This model is the lattice version of the…
The determination of phase behavior and, in particular, the nature of phase transitions in two-dimensional systems is often clouded by finite size effects and by access to the appropriate thermodynamic regime. We address these issues using…
We study a d-dimensional lattice model of diffusing coalescing massive particles, with two parameters controlling deposition and evaporation of monomers. The unique stationary distribution for the system exhibits a phase transition in all…