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To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion…
The kinetic behavior of a three-dimensional off-lattice heteropolymer model is studied in terms of the time dependence of the average mean-square displacement between configurations. It is found that at short time-scales similar behavior is…
We study by kinetic Monte Carlo simulations the dynamic behavior of a Ziff-Gulari-Barshad model with CO desorption for the reaction CO + O $\to$ CO$_2$ on a catalytic surface. Finite-size scaling analysis of the fluctuations and the…
Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence…
The kinetics of MgO$^+$ + CH$_4$ was studied experimentally using the variable ion source, temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300 $-$ 600 K and computationally by running and analyzing reactive…
The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2…
The liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used to compute the time-dependent properties…
A driven Monte Carlo dynamics is introduced to study resistivity scaling in XY-type models in the phase representation. The method is used to study the phase transition of the three-dimensional XY spin glass with a Gaussian coupling…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
Ignition and combustion behavior in the second stage of a sequential combustor are investigated numerically at atmospheric pressure for pure CH4 fueling and for a CH4/H2 fuel blend in 24:1 mass ratio using Large Eddy Simulation (LES). Pure…
We study by kinetic Monte Carlo simulations the dynamic behavior of a Ziff-Gulari-Barshad (ZGB) model for the catalytic oxidation of CO on a surface. It is well known that the ZGB model presents a continuous transition between an oxygen…
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a…
The present paper considers some classical ferromagnetic lattice--gas models, consisting of particles that carry $n$--component spins ($n=2,3$) and associated with a $D$--dimensional lattice ($D=2,3$); each site can host one particle at…
We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also…
Semi-inclusive charge-changing neutrino reactions on targets of heavy water are investigated with the goal of determining the relative contributions to the total cross section of deuterium and oxygen in kinematics chosen to emphasize the…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
Magnetic catalysis is the enhancement of a condensate due to the presence of an external magnetic field. Magnetic catalysis at $T=0$ is a robust phenomenon in low-energy theories and models of QCD as well as in lattice simulations. We…