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An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
The hardcore-Bose-Hubbard model with random chemical potential is investigated using quantum Monte Carlo simulation. We consider two cases of random distribution of the chemical potential: a uniformly random distribution and a correlated…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using…
Non-congruent gas-liquid phase transition (NCPT) have been studied in modified Coulomb model of a binary ionic mixture C(+6) + O(+8) on a \textit{uniformly compressible} ideal electronic background /BIM($\sim$)/. The features of NCPT in…
A conserved lattice gas with random neighbor hopping of active particles is introduced which exhibits a continuous phase transition from an active state to an absorbing non-active state. Since the randomness of the particle hopping breaks…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
In models with partially composite quarks, the couplings of quarks to the Z boson generically receive non-universal corrections that are not only constrained by electroweak precision tests but also lead to flavour-changing neutral currents…
In a recent letter [J. Phys. A26, L801 (1993)], Yaldram et al. studied the critical behaviour of a simple lattice gas model of the CO-NO catalytic reaction. The model exhibits a second order nonequilibrium phase transition from an active…
We perform quantum Monte Carlo simulations to study the 2D hard-core Bose-Hubbard model in a random potential. Our motivation is to investigate the effects of randomness on the Kosterlitz--Thouless (KT) transition. The chemical potential is…
We present the global phase diagram of the extended boson Hubbard model on a simple cubic lattice by quantum Monte Carlo simulation with worm update algorithm. Four kinds of phases are supported by this model, including superfluid,…
We consider chemical reaction networks modeled by a discrete state and continuous in time Markov process for the vector copy number of the species and provide a novel particle filter method for state and parameter estimation based on exact…
A study of the effects of absorption on the nonlinear process of parametric down conversion is presented. Absorption within the nonlinear medium is accounted for by employing the framework of macroscopic QED and the Green tensor…