Search results for " Monte Carlo"
showing 10 items of 400 documents
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…
2021
The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…
Kramers potential study of the Rouse-like dynamics of short alkane chains.
1999
In this work we present a Kramers potential study of the orientational dynamics and shear viscosity of short chain alkanes. In this approach the determination of the orientational relaxation time is reduced to the calculation of static moments of single chain conformations. We study a chemically realistic alkane model that asymptotically produces Gaussian chain conformations by means of a Monte Carlo simulation. Our results are applicable to single chain descriptions of polymer melt dynamics and to the intrinsic viscosity of molecules in a Theta solvent. When we map the unknown time unit of our relaxation time result for one particular chain length and temperature to the value obtained for …
Electric Field Orientation Dependence of Electron Spin Relaxation in Wurtzite GaN
2012
Pressure-induced structural changes in α-MoO3 probed by X-ray absorption spectroscopy
2019
The authors are grateful to Prof. Alain Polian for providing NDAC cell. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. The work was supported by philanthropist MikroTik and administrated by the University of Latvia Foundation.
Comparison between simulated and observed LHC beam backgrounds in the ATLAS experiment at E beam =4 TeV
2018
Results of dedicated Monte Carlo simulations of beam-induced background (BIB) in the ATLAS experiment at the Large Hadron Collider (LHC) are presented and compared with data recorded in 2012. During normal physics operation this background arises mainly from scattering of the 4 TeV protons on residual gas in the beam pipe. Methods of reconstructing the BIB signals in the ATLAS detector, developed and implemented in the simulation chain based on the FLUKA Monte Carlo simulation package, are described. The interaction rates are determined from the residual gas pressure distribution in the LHC ring in order to set an absolute scale on the predicted rates of BIB so that they can be compared qua…
Cluster priors in the Bayesian modelling of fMRI data
2001
Estadística en física de partícules: El seu paper en el descobriment del bosó de Higgs
2014
L’estadistica ha representat un paper d’enorme importancia en el desenvolupament de la fisica de particules, pionera de l’anomenada «gran ciencia». La seua aplicacio ha evolucionat al compas dels progressos tecnologics, que han permes passar de registrar uns pocs centenars de «successos» a registrar-ne milers de milions. Aquest article discuteix sobre com s’ha resolt el problema de la manipulacio d’aquestes quantitats massives de dades i com s’han utilitzat les principals eines estadistiques des dels anys 1990 per a cercar senyals cada vegada mes petits ocults entre un soroll de fons cada vegada major. Molts experiments en la historia de la fisica de particules podrien il·lustrar el paper q…
Sul numero delle disposizioni delle N parti dell'intero M nel caso in cui nessuna delle parti possa essere superiore a Q
2010
Simulation and theory of fluid demixing and interfacial tension of mixtures of colloids and nonideal polymers.
2005
An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical Monte Carlo simulations and density functional theory. Simulation results validate previous theoretical findings for the shift of the bulk fluid demixing binodal upon increasing strength of polymer-polymer repulsion, promoting the tendency to mix. For increasing strength of the polymer-polymer repulsion, simulation and theory consistently predict the interfacial tension of the free colloidal liquid-gas interface to decrease significantly for fixed colloi…
Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange.
2018
Using a multi-scale approach which combines both molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations, we study a simple and scalable method for fabricating charge-stabilized nanoparticles through a rapid solvent exchange, i.e., Flash NanoPrecipitation (FNP). This multi-scale approach is based on microscopic information from MD simulations and uses a KMC algorithm to access macroscopic length- and time scales, which allows direct comparison with experiments and quantitative predictions. We find good agreement of our simulation results with the experiments. In addition, the model allows us to understand the aggregation mechanism on both microscopic and macroscopic levels and det…