Related papers: Spillover on supported catalysts - Dynamic Monte C…
In event-chain Monte Carlo simulations we model colloidal particles in two dimensions that interact according to an isotropic short-ranged pair potential which supports the two typical length scales present in decagonal quasicrystals. We…
Magnetic response of the spin-$1/2$ cylindrical nanowire to the propagating magnetic field wave has been investigated by means of Monte Carlo simulation method based on Metropolis algorithm. The obtained microscopic spin configurations…
Hot monomers are particles having a transient mobility (a ballistic flight) prior to being definitely absorbed on a surface. After arriving at a surface, the excess energy coming from the kinetic energy in the gas phase is dissipated…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
The angular distribution of the phase space arising in two-particle emission reactions induced by electrons and neutrinos is computed in the laboratory (Lab) system by boosting the isotropic distribution in the center of mass (CM) system…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
Crystallization of biological molecules has high potential to solve some challenges in drug manufacturing. Thus, understanding the process is critical to efficiently adapting crystallization to biopharmaceutical manufacturing. This article…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
Micrometer-sized objects are widely known to exhibit chemically-driven motility in systems away from equilibrium. Experimental observation of reaction-induced motility or enhancement in diffusivity at the much shorter length scale of small…
We present a theory for the coagulation reaction A+A -> A for particles moving subdiffusively in one dimension. Our theory is tested against numerical simulations of the concentration of $A$ particles as a function of time (``anomalous…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
A fundamental understanding of plasma-catalyst interactions is important for understanding reaction mechanisms, optimizing the catalyst, and increasing the efficiency of plasma-assisted catalytic process for ammonia (\ce{NH3}) synthesis. We…
We investigate the quantum phase transitions of a disordered nanowire from superconducting to metallic behavior by employing extensive Monte Carlo simulations. To this end, we map the quantum action onto a (1+1)-dimensional classical XY…
The dipolar interaction is known to substantially affect the properties of magnetic nanoparticles. This is particularly important when the particles are kept in a fluid suspension or packed inside nano-carriers. In addition to its usual…
We present a novel Dynamic Monte Carlo code (DynaMo code) which self-consistently simulates the Compton scattering driven dynamic evolution of a plasma. We use the DynaMo code to investigate the time-dependent expansion and acceleration of…
Accurate knowledge of the response of the detection system is very crucial for unambiguous interpretation of the experimental data. A simulation code has been developed using the Monte Carlo technique involving 3-body kinematics for the…
Diffusion-limited reaction A+A->inert with anisotropic hopping on the d=1 lattice, is solved exactly for a simultaneous updating, discrete time-step dynamics. Diffusion-dominated processes slow down as the anisotropy increases. For large…
Stochastic modeling of reaction networks is a framework used to describe the time evolution of many natural and artificial systems, including, biochemical reactive systems at the molecular level, viral kinetics, the spread of epidemic…