Search results for "monte carlo"

Polymer Brushes on Flat and Curved Substrates: Scaling Concepts and Computer Simulations

2007

The scaling concepts for isolated flexible macromolecules in good solvent grafted with one chain end to a flat surface (polymer mushrooms) as well as for layers of many overlapping end-grafted chain molecules (polymer brushes) are introduced. Monte Carlo attempts to test these concepts are briefly reviewed. Then the extension of these concepts to polymer brushes grafted to the interior of a cylinder surface is discussed. Molecular Dynamics results on chain average linear dimensions in the direction normal to the grafting surface and in axial direction are described, as well as distribution functions for the density of end monomers and of all monomers of the chains. It is argued that under t…

Experimental and theoretical evidence of overcharging of calcium silicate hydrate

2007

International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…

Dynamics of multilayer adsorption: a Monte Carlo simulation

1992

Abstract The growth of an adsorbed film at an initially empty surface which is exposed at time t = 0 to a gas is studied within the framework of a kinetic lattice gas model by Monte Carlo simulation. The model includes an attractive potential V ( z ) between adsorbed particles at distance z from the surface, V(z) = −A z 3 and a nearest-neighbor attractive interaction between the gas atoms. Several choices of the surface potential depth A , corresponding to different sequence of layering transitions, are considered. The Monte Carlo process assumes random evaporation/condensation events of gas atoms in adsorbed layers close to the surface, while surface diffusion is disregarded. For temperatu…

Comment on “Surface diffusion near the points corresponding to continuous phase transitions” [J. Chem. Phys. 109, 3197 (1998)]

1999

It is well known that unlike static equilibrium properties, kinetic quantities in Monte Carlo simulations are very sensitive to the details of the algorithm used for the microscopic transition rates. This is particularly true near the critical region where fluctuations are pronounced. We demonstrate that when diffusion of oxygen adatoms near the order–disorder transition of a lattice-gas model of the O/W(110) model system is studied, the transition rates must be chosen carefully. In particular, we show that the choice by Uebing and Zhdanov [J. Chem. Phys. 109, 3197 (1998)] is inappropriate for the study of critical effects in diffusion.

Reply to "comment on 'Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions' ".

2002

As is well known, a wide class of physical problems, including the kinetics of heterogeneous catalytic reactions, is traditionally described in terms of the master equations ~ME!. The definition of ME allows us not only to perform Monte Carlo ~MC! simulations, but also to develop at the same time appropriate analytical methods @mean field~MF!, cluster approximations, etc. #@ 1#. ME is formally defined when all possible states of a system and the transition rates between these states are specified. This is enough to define only the transition rates K(i! j ) for such elementary processes as particle adsorption, desorption, diffusion, reaction, etc., from the initial state i to the final state…

Monte Carlo Calculations on Phase Transitions in Adsorbed Layers

2007

Monte Carlo studies of anisotropic surface tension and interfacial roughening in the three-dimensional Ising model.

1989

Extensive Monte Carlo simulations of the simple cubic Ising model with nearest-neighbor ferromagnetic interactions with a tilted interface are presented for a wide range of lattice size L, temperature T, and tilt angles \ensuremath{\theta}. The anisotropic interfacial tension is studied in detail. From the small-angle data, we obtain the step free energy density ${f}_{S}$(T,L). Finite-size scaling of the step free energy density is discussed and used to probe the predicted temperature dependence of the correlation length near and above the roughening transition. The square-root temperature dependence predicted by solid-on-solid model calculations is exhibited. Finite-size scaling implies th…

Two-particle azimuthal correlations in photonuclear ultraperipheral Pb+Pb collisions at 5.02 TeV with ATLAS

2021

We thank CERN for the very successful operation of the LHC, as well as the support staff from our institutions without whom ATLAS could not be operated efficiently. We acknowledge the support of ANPCyT, Argentina, YerPhI, Armenia, ARC, Australia, BMWFW and FWF, Austria, ANAS, Azerbaijan, SSTC, Belarus, CNPq and FAPESP, Brazil, NSERC, NRC, and CFI, Canada, CERN and ANID, Chile, CAS, MOST, and NSFC, China, COLCIENCIAS, Colombia, MSMT CR, MPO CR, and VSC CR, Czech Republic, DNRF and DNSRC, Denmark, IN2P3-CNRS and CEA-DRF/IRFU, France, SRNSFG, Georgia, BMBF, HGF, and MPG, Germany, GSRT, Greece, RGC and Hong Kong SAR, China, ISF and Benoziyo Center, Israel, INFN, Italy, MEXT and JSPS, Japan, CNR…

Errors in Monte Carlo simulations using shift register random number generators

1996

We report large systematic errors in Monte Carlo simulations of the tricritical Blume-Capel model using single spin Metropolis updating. The error, manifest as a $20\%$ asymmetry in the magnetisation distribution, is traced to the interplay between strong triplet correlations in the shift register random number generator and the large tricritical clusters. The effect of these correlations is visible only when the system volume is a multiple of the random number generator lag parameter. No such effects are observed in related models.

Observation of intrinsically bright terrestrial gamma ray flashes from the Mediterranean basin

2015

Abstract  We present three terrestrial gamma ray flashes (TGFs) observed over the Mediterranean basin by the Reuven Ramaty High Energy Solar Spectroscope Imager (RHESSI) satellite. Since the occurrence of these events in the Mediterranean region is quite rare, the characterization of the events was optimized by combining different approaches in order to better define the cloud of origin. The TGFs on 7 November 2004 and 16 October 2006 came from clouds with cloud top higher than 10–12 km where often a strong penetration into the stratosphere is found. This kind of cloud is usually associated with heavy precipitation and intense lightning activity. Nevertheless, the analysis of the cloud type…