Search results for "Monte Carlo method"
showing 10 items of 1234 documents
Monte Carlo methods for polymer chains in two - dimensional geometries (polymers at surfaces and interfaces)
1993
Coarse-grained models of polymers at interfaces can be defined such that their treatment by Monte Carlo simulation is most convenient and efficient for the problem at hand. This simulation strategy is briefly illustrated with three examples: (1) The orientational ordering of rigid rod-like polymers grafted to a surface, where “table methods” can be used, applying a fine discretization of the angles describing rod orientation. (2) Surface enrichment of one species in a polymer blend is treated by a semi-grand-canonical technique. (3) The number of configurations and structure of a star polymer attached with its center to a wall is studied by a “growth technique” generalizing simple sampling …
Chain linear dimensions in the surface-enriched layer of polymer mixtures
1992
We calculate the mean-square end-to-end distances and mean-square gyration radii using the bond fluctuation model for a binary polymer blend in the presence of a wall by Monte Carlo simulation. In the bulk, the size of the minority, low-concentration polymer species is compressed compared to the majority one. In the vicinity of the wall, where the minority polymer concentration is enriched due to attraction from the wall, the dimensions of the two types of polymers are approximately equal and are essentially the same as in an athermal polymer melt. Thus, the geometric constraint is more important to the structure of the polymers than the polymer-polymer and polymer-wall interactions.
Semidilute and Concentrated Polymer Solutions near Attractive Walls: Dynamic Monte Carlo Simulation of Density and Pressure Profiles of a Coarse-Gra…
1997
Using a bead−spring model of flexible polymer chains, we study polymer adsorption from solutions onto attractive planar walls, varying both the strength of the adsorption potential e and the concentration of the solution over a wide range. Treating the case of good solvents, the profiles of density and pressure are computed and it is shown that thermal equilibrium between the adsorbed layer and the bulk solution is obtained. The case of a wall with purely repulsive potential under otherwise identical conditions is treated for comparison. It is shown that for the strongly adsorbing wall there is a pronounced layering, while a layered structure at the repulsive wall occurs only for high conce…
Diffusional Relaxation in Dimer Deposition
1992
In deposition of dimers on a 1D lattice substrate, we find by analytical arguments, supported by numerical Monte Carlo simulations, that the effect of added diffusional relaxation is to allow the full, saturation coverage, 100%, for large times. This limiting coverage is approached according to the ~ 1/√t power law preceded, for fast diffusion, by the mean-field crossover regime with the intermediate ~ 1/t behavior.
Computer Simulations of Undercooled Fluids and Glasses
2007
An introduction to the Molecular Dynamics (MD) simulation of chemically realistic models for undercooled fluids and glasses is given, emphasizing silicatic materials such as molten silicon dioxide and its mixtures with sodium oxide and aluminium oxide, and comparing the simulation results to experimental data whenever possible.
GPU accelerated Monte Carlo simulations of lattice spin models
2011
We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous variables, and using an array of algorithms ranging from single-spin flip Metropolis updates over cluster algorithms to multicanonical and Wang-Landau techniques to judge the scope and limitations of GPU accelerated computation in this field. For most simulations discussed, we find significant speed-ups by two to three orders of magnitude as compared to single-threaded CPU implementations.
Estimating QCD uncertainties in Monte Carlo event generators for gamma-ray dark matter searches
2018
Motivated by the recent galactic center gamma-ray excess identified in the Fermi-LAT data, we perform a detailed study of QCD fragmentation uncertainties in the modeling of the energy spectra of gamma-rays from Dark-Matter (DM) annihilation. When Dark-Matter particles annihilate to coloured final states, either directly or via decays such as $W^{(*)}\to q\bar{q}'$, photons are produced from a complex sequence of shower, hadronisation and hadron decays. In phenomenological studies, their energy spectra are typically computed using Monte Carlo event generators. These results have however intrinsic uncertainties due to the specific model used and the choice of model parameters, which are diffi…
Computational Techniques for the Analysis of Small Signals in High-Statistics Neutrino Oscillation Experiments
2020
The current and upcoming generation of Very Large Volume Neutrino Telescopes – collecting unprecedented quantities of neutrino events – can be used to explore subtle effects in oscillation physics, such as (but not restricted to) the neutrino mass ordering. The sensitivity of an experiment to these effects can be estimated from Monte Carlo simulations. With the high number of events that will be collected, there is a trade-off between the computational expense of running such simulations and the inherent statistical uncertainty in the determined values. In such a scenario, it becomes impractical to produce and use adequately-sized sets of simulated events with traditional methods, such as M…
High-spin → low-spin relaxation in the two-step spincrossover compound [Fe(pic)3]Cl2EtOH (pic = 2-picolylamine)
1998
Abstract The spin-crossover compound [Fe(pic) 3 ]Cl 2 EtOH (pic = 2-picolylamine) shows an unusual two-step spin transition. This is thought to be caused by specific nearest-neighbour interactions and short-range correlations and requires a theoretical treatment of the elastic interactions between the spin-changing molecules beyond the mean-field approximation. Such short-range correlations also influence the high-spin → low-spin relaxation following the light-induced population of the high-spin state at cryogenic temperatures, leading to characteristic deviations from the predictions of a mean-field treatment. These deviations are directly observable by comparison of the full and unperturb…
The use of Markovian metapopulation models: Reducing the dimensionality of transition matrices by self-organizing Kohonen networks
2006
Abstract Markovian population models are used in conservation biology to find an accurate estimate of a population's extinction probability. Such models require handling of large transition matrices and calculations are thus extremely time-consuming when large populations have to be studied. To accomplish these problems, some authors have suggested to group together several states/sizes of the population. Unfortunately, this so-called binning frequently results in errors in estimates obtained. The main problem with binning is that it assumes that grouped states behave nearly identical with respect to the underlying stochastic population process and that so far binning methods implicitly vio…