Related papers: Spillover on supported catalysts - Dynamic Monte C…
Monte Carlo simulations with the CRISP code were conducted to study spallation and fission fragment distributions induced by intermediate- and high-energy protons and photons on actinide and pre-actinide nuclei. The model accounts for…
We report on resistive switching of memristive electrochemical metallization devices using 3D kinetic Monte Carlo simulations describing the transport of ions through a solid state electrolyte of an Ag/TiO$_{\text{x}}$/Pt thin layer system.…
Using molecular dynamics simulations we investigate the translational dynamics of particles with dipolar interactions in homogenous external fields. For a broad range of concentrations, we find that the anisotropic, yet normal diffusive…
The effect of doping in Si3N4 membranes on the secondary electron yield is investigated using Monte Carlo simulations of the electron-matter interactions. The effect of the doping level of silicon doping and the effect of the distribution…
Periodic ripples generated from the off-normal incidence ion beam bombardment of solid surfaces have been observed to propagate with a dispersion in the velocity. We investigate this ripple behaviour by means of a Monte Carlo model of the…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
In this work we report on kinetic Monte-Carlo calculations of resistive switching and the underlying growth dynamics of filaments in an electrochemical metallization device consisting of an Ag/TiO2/Pt sandwich-like thin film system. The…
We use computer simulations to investigate how a catalytic reaction in a polymer sol can induce the formation of a polymer gel. To this aim we consider a solution of homopolymers in which freely-diffusing catalysts convert the originally…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
Au nanoclusters grown on SiO$_2$ by physical vapor deposition are exposed to Br$_2$ and then measured with 1.5 keV Na$^+$ low energy ion scattering. It is found that the clusters are able to dissociate the molecules which then adsorb as…
Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…
We have developed a Monte Carlo simulation describing the $2 \rightarrow 2$ scatterings of perturbatively produced, non-eikonally propagating high-energy partons with the quarks and gluons of the expanding QCD medium created in…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…