Search results for " Monte Carlo"

Phase transitions and quantum effects in adsorbed monolayers

1996

Phase transitions in absorbed (two-dimensional) fluids and in absorbed layers of linear molecules are studied with a combination of path integral Monte Carlo (PIMC), Gibbs ensemble Monte Carlo (GEMC), and finite size scaling techniques. For a classical (nonadditive) hard-disk fluid the “critical” nonadditivities, where the entropy-driven phase separations set in, are presented. For a fluid with internal quantum states the gas-liquid coexistence region, tricritical, and triple points can be determined, and a comparison with density functional (DFT) results shows good agreement for the freezing densities. LinearN 2 molecules adsorbed on graphite (in the √3 × √3 structure) show a transition fr…

Phase diagram of a model adsorbate with internal quantum states

1992

Abstract An adsorbate in the strong binding and small corrugation limit is studied. The resulting two-dimensional fluid is treated in the adiabatic approximation: the translations of the heavy molecules are treated classically, whereas the molecular quantum degrees of freedom are modelled by interacting two state tunneling systems. The complete temperature/coverage phase diagram is obtained to a high degree of precision by a new combination of finite size scaling ideas with Path Integral Monte Carlo techniques. Even this simplified adsorbate model possesses a surprisingly complex phase diagram including first- and second-order transitions as well as tricritical and triple points. We identif…

Light hadron spectrum, renormalization constants and light quark masses with two dynamical fermions

2004

The results of a preliminary partially quenched (N_f=2) study of the light hadron spectrum, renormalization constants and light quark masses are presented. Numerical simulations are carried out with the LL-SSOR preconditioned Hybrid Monte Carlo with two degenerate dynamical fermions, using the plaquette gauge action and the Wilson quark action at beta = 5.8. Finite volume effects have been investigated employing two lattice volumes: 16^3 x 48 and 24^3 x 48. Configurations have been generated at four values of the sea quark mass corresponding to M_{PS}/M_V ~ 0.6 - 0.8.

Dynamical twisted mass fermions with light quarks: simulation and analysis details

2008

In a recent paper [hep-lat/0701012] we presented precise lattice QCD results of our European Twisted Mass Collaboration (ETMC). They were obtained by employing two mass-degenerate flavours of twisted mass fermions at maximal twist. In the present paper we give details on our simulations and the computation of physical observables. In particular, we discuss the problem of tuning to maximal twist, the techniques we have used to compute correlators and error estimates. In addition, we provide more information on the algorithm used, the autocorrelation times and scale determination, the evaluation of disconnected contributions and the description of our data by means of chiral perturbation theo…

Dynamic self-assembly of photo-switchable nanoparticles

2012

Nanoparticles functionalized with photo-switchable ligands can be assembled into a broad range of structures by controlled light exposure. In particular, alternating light exposures provide the means to control formation of assemblies of various sizes and symmetries. Here, we use scaling arguments and Kinetic Monte Carlo simulations to study the evolution of reversible aggregates in a solution of periodically irradiated photo-switchable nanoparticles. Scaling estimates of the characteristic size and the mean separation of aggregates agree with the simulations. The transition probabilities in the Kinetic Monte Carlo scheme are derived from a renormalized master equation of the diffusion proc…

Surface phase transitions at O and CO catalytic reaction on Pd(111)

2006

Abstract The model has been proposed to simulate numerically the reaction O + CO → CO2 and occurring phase transitions on Pd(1 1 1) surface. We calculate the phase diagram for this system by kinetic Monte Carlo method. It shows the phase transitions p ( 2 × 2 ) O → 3 × 3 R 30 O ° and p ( 2 × 2 ) O → 3 × 3 R 30 O ° → p ( 2 × 1 ) O with increase of CO coverage for room and intermediate temperatures, respectively, while in the low temperature limit the direct p(2 × 2)O → p(2 × 1)O phase transition is observed. We demonstrate that the reaction rate is the crucial factor determining the occurrence of the p(2 × 1)O phase and vanishing of the 3 × 3 R 30 O ° with decrease of temperature. The result…

Nonlinear relaxation in quantum and mesoscopic systems

2013

The nonlinear relaxation of three mesoscopic and quantum systems are investigated. Specifically we study the nonlinear relaxation in: (i) a long Josephson junction (LJJ) driven by a non-Gaussian Lévy noise current; (ii) a metastable quantum open system driven by an external periodical driving; and (iii) the electron spin relaxation process in n-type GaAs crystals driven by a fluctuating electric field. In the first system the LJJ phase evolution is described by the perturbed sine-Gordon equation. Two well known noise induced effects are found: the noise enhanced stability and resonant activation phenomena. We investigate the mean escape time as a function of the bias current frequency, nois…

Copy Number Variants and microRNAs in Autism Spectrum Disorders: a whole-genome analysis

2014

In recent years, there has been an increased interest by the scientific community on Autism Spectrum Disorders (ASDs), neurodevelopmental disorders of childhood with an incidence of about 1/160 children [1]. Different studies have indicated a strong genetic basis for autism susceptibility, also supported by the presence of autistic features in several monogenic disorders (e.g.,Fragile X syndrome, Tuberous sclerosis). Since 2007 Copy Number Variants (CNVs) were recognized as important genetic factors in ASD [2]. Studies performed so far have highlighted the pathogenic role of CNVs in terms of dosage change for protein-coding genes and few works have suggested the potential involvement of miR…

Phenol compounds for Electron Spin Resonance dosimetry of gamma and neutron beams

2014

Global sensitivity analysis for micropollutant modeling by means of an urban integrated approach

2015

The paper presents the sensitivity analysis of an integrated urban water quality system by means of the global sensitivity analysis (GSA). Specifically, an home-made integrated model developed in previous studies has been modified in order to include the micropollutant assessment (namely, sulfamethoxazole - SMX). The model is able to estimate also the interactions between the three components of the system: sewer system (SS), wastewater treatment plant (WWTP) and the receiving water body (RWB). The analysis has been applied to an experimental catchment nearby Palermo (Italy): the Nocella catchment. Five scenarios each characterized by different combinations of sub-systems (i.e., SS, WWTP an…