Search results for "Monte carlo method"
showing 10 items of 1234 documents
Single-chain conformations in symmetric binary polymer blends: Quantitative comparison between self-consistent field calculations and Monte Carlo sim…
1998
Single-chain properties in a symmetric binary polymer blend are studied by self-consistent field calculations and Monte Carlo simulations. Within the self-consistent field scheme, the statistical mechanics of a cluster of neighboring polymers is solved. Interactions among the polymers of a cluster and composition fluctuations within a cluster are incorporated exactly, a mean field approximation is invoked for intercluster interactions and long-range fluctuations. The results are compared to large scale Monte Carlo simulations for a broad range of chain lengths. While we find nearly quantitative agreement for single chain propertiese.g., the reduction of the chain dimensions of the minority …
New quantum Monte Carlo formulation for modeling trans-polyacetylene properties: specific heat calculation
2004
Abstract In this paper we propose a new hybridization scheme for numerical simulation based on the determinantal quantum Monte Carlo and analytical model to treat the vibration mode of one-dimensional trans -polyacetylene chain. We use both of the extended Hubbard model (EHM) and Peierls–Hubbard model to compute the specific heat for different assumptions. For both the two models, our results indicate that the behavior of the specific heat is characterized by a maximum. We also introduce the effect of dimerization through Peierls–Hubbard model. In this case it is found that the specific heat magnitude is slightly more important when compared to specific heat value found with the EHM case. M…
Quantum Monte-Carlo calculation of correlation functions of undistorted, cis-distorted and trans-distorted polyacene
2003
Abstract We have studied polyacene within the Hubbard model to explore the effect of electrons correlations on the bond–bond correlation as well as spin–spin correlation functions. We employ the determinantal quantum Monte-Carlo to resolve the microscopic Hamiltonian of this system which involves a nearest-neighbor electron hopping matrix element t , an on-site Coulomb repulsion U . The objective of this study is to understand the effect of electron–electron (e–e) correlations on the structural instability in polyacene. We find strong similarities between polyacene and polyacetylene. The system shows no tendency to destroy the imposed bond-alternation pattern. The spin–spin correlations sho…
A Monte Carlo Study of Knots in Long Double-Stranded DNA Chains.
2016
We determine knotting probabilities and typical sizes of knots in double-stranded DNA for chains of up to half a million base pairs with computer simulations of a coarse-grained bead-stick model: Single trefoil knots and composite knots which include at least one trefoil as a prime factor are shown to be common in DNA chains exceeding 250,000 base pairs, assuming physiologically relevant salt conditions. The analysis is motivated by the emergence of DNA nanopore sequencing technology, as knots are a potential cause of erroneous nucleotide reads in nanopore sequencing devices and may severely limit read lengths in the foreseeable future. Even though our coarse-grained model is only based on …
On the influence of the supporting frame on the nuclear response of the Helium-Cooled Lithium Lead Test Blanket Module for ITER
2006
Abstract Within the European Fusion Technology Programme, very intense research activities have been promoted on the Helium-Cooled Lithium Lead (HCLL) breeding blanket concept with the specific aim of manufacturing a Test Blanket Module (TBM) to be irradiated in ITER. HCLL-TBM is foreseen to be located in an ITER equatorial port, being housed inside a proper steel-supporting frame. In particular, since that frame has been designed to provide two cavities separated by a dividing plate and HCLL-TBM is foreseen to fill just one of them, its nuclear response could vary accordingly to the filling status of the other one, unless the dividing plate is thick enough to isolate the components housed …
Data-driven estimation of the invisible energy of cosmic ray showers with the Pierre Auger Observatory
2019
The determination of the primary energy of extensive air showers using the fluorescence detection technique requires an estimation of the energy carried away by particles that do not deposit all their energy in the atmosphere. This estimation is typically made using Monte Carlo simulations and thus depends on the assumed primary particle mass and on model predictions for neutrino and muon production. In this work we present a new method to obtain the invisible energy from events detected by the Pierre Auger Observatory. The method uses measurements of the muon number at ground level, and it allows us to significantly reduce the systematic uncertainties related to the mass composition and th…
Sequence Determines Degree of Knottedness in a Coarse-Grained Protein Model
2015
Knots are abundant in globular homopolymers but rare in globular proteins. To shed new light on this long-standing conundrum, we study the influence of sequence on the formation of knots in proteins under native conditions within the framework of the hydrophobic-polar (HP) lattice protein model. By employing large scale Wang-Landau simulations combined with suitable Monte Carlo trial moves we show that, even though knots are still abundant on average, sequence introduces large variability in the degree of self-entanglements. Moreover, we are able to design sequences which are either almost always or almost never knotted. Our findings serve as proof of concept that the introduction of just o…
A practical protocol for calibration of nutrient removal wastewater treatment models
2011
Activated sludge models can be very useful for designing and managing wastewater treatment plants (WWTPs). However, as with every model, they need to be calibrated for correct and reliable application. Activated sludge model calibration is still a crucial point that needs appropriate guidance. Indeed, although calibration protocols have been developed, the model calibration still represents the main bottleneck to modelling. This paper presents a procedure for the calibration of an activated sludge model based on a comprehensive sensitivity analysis and a novel step-wise Monte Carlo-based calibration of the subset of influential parameters. In the proposed procedure the complex calibration i…
Measurement of multi-jet cross sections in proton-proton collisions at a 7 TeV center-of-mass energy
2011
Inclusive multi-jet production is studied in proton–proton collisions at a center-of-mass energy of 7 TeV, using the ATLAS detector. The data sample corresponds to an integrated luminosity of 2.4 pb−1. Results on multi-jet cross sections are presented and compared to both leading-order plus parton-shower Monte Carlo predictions and to next-to-leading-order QCD calculations.
Parameter Sensitivity and the Quality of Model Predictions
1994
Using SIM-PEL, a comprehensive model for the pelagic compartment of lake ecosystems, we analyse synergistic toxicant effects in lake ecosystems. We show, that — even for a rather simple model — model predictions may be strongly dependent on the time horizon of the prediction and on the quality of input parameters. For longer time spans, small errors in parameter estimation may lead to qualitatively wrong prediction of toxicant effects. Monte Carlo simulations allow to take errors in parameter estimation into account, but they need rather good estimates of parameter variance.