Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.

Science.gov (United States)

Lu, Qing; Kim, Jaegil; Straub, John E

2013-03-14

The generalized Replica Exchange Method (gREM) is extended into the isobaric-isothermal ensemble, and applied to simulate a vapor-liquid phase transition in Lennard-Jones fluids. Merging an optimally designed generalized ensemble sampling with replica exchange, gREM is particularly well suited for the effective simulation of first-order phase transitions characterized by "backbending" in the statistical temperature. While the metastable and unstable states in the vicinity of the first-order phase transition are masked by the enthalpy gap in temperature replica exchange method simulations, they are transformed into stable states through the parameterized effective sampling weights in gREM simulations, and join vapor and liquid phases with a succession of unimodal enthalpy distributions. The enhanced sampling across metastable and unstable states is achieved without the need to identify a "good" order parameter for biased sampling. We performed gREM simulations at various pressures below and near the critical pressure to examine the change in behavior of the vapor-liquid phase transition at different pressures. We observed a crossover from the first-order phase transition at low pressure, characterized by the backbending in the statistical temperature and the "kink" in the Gibbs free energy, to a continuous second-order phase transition near the critical pressure. The controlling mechanisms of nucleation and continuous phase transition are evident and the coexistence properties and phase diagram are found in agreement with literature results.

Effective Monte Carlo scheme for multicomponent gas adsorption and enantioselectivity in nanoporous materials

NARCIS (Netherlands)

van Erp, T.S.; Dubbeldam, D.; Caremans, T.P.; Calero, S.; Martens, J.A.

2010-01-01

We devise an efficient Monte Carlo scheme to study the adsorption of a multicomponent gas in a nanoporous material. The configurational bias move is extended by a novel replica exchange procedure where the configurations of the different simulations describing one particular gas content are being

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide.

Science.gov (United States)

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH 2 ). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD 3 CD in H 2 O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide

Science.gov (United States)

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH2). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD3CD in H2O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

Directory of Open Access Journals (Sweden)

Cameron Abrams

2013-12-01

Full Text Available We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In collective-variable biasing, we first discuss methods stemming from thermodynamic integration that use mean force biasing, including the adaptive biasing force algorithm and temperature acceleration. We then turn to methods that use bias potentials, including umbrella sampling and metadynamics. We next consider parallel tempering and replica-exchange methods. We conclude with a brief presentation of some combination methods.

Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteins.

Science.gov (United States)

Lee, Kuo Hao; Chen, Jianhan

2017-11-15

Recasting temperature replica exchange (T-RE) as a special case of Gibbs sampling has led to a simple and efficient scheme for enhanced mixing (Chodera and Shirts, J. Chem. Phys., 2011, 135, 194110). To critically examine if T-RE with independence sampling (T-REis) improves conformational sampling, we performed T-RE and T-REis simulations of ordered and disordered proteins using coarse-grained and atomistic models. The results demonstrate that T-REis effectively increase the replica mobility in temperatures space with minimal computational overhead, especially for folded proteins. However, enhanced mixing does not translate well into improved conformational sampling. The convergences of thermodynamic properties interested are similar, with slight improvements for T-REis of ordered systems. The study re-affirms the efficiency of T-RE does not appear to be limited by temperature diffusion, but by the inherent rates of spontaneous large-scale conformational re-arrangements. Due to its simplicity and efficacy of enhanced mixing, T-REis is expected to be more effective when incorporated with various Hamiltonian-RE protocols. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Development of isothermal-isobaric replica-permutation method for molecular dynamics and Monte Carlo simulations and its application to reveal temperature and pressure dependence of folded, misfolded, and unfolded states of chignolin

Science.gov (United States)

Yamauchi, Masataka; Okumura, Hisashi

2017-11-01

We developed a two-dimensional replica-permutation molecular dynamics method in the isothermal-isobaric ensemble. The replica-permutation method is a better alternative to the replica-exchange method. It was originally developed in the canonical ensemble. This method employs the Suwa-Todo algorithm, instead of the Metropolis algorithm, to perform permutations of temperatures and pressures among more than two replicas so that the rejection ratio can be minimized. We showed that the isothermal-isobaric replica-permutation method performs better sampling efficiency than the isothermal-isobaric replica-exchange method and infinite swapping method. We applied this method to a β-hairpin mini protein, chignolin. In this simulation, we observed not only the folded state but also the misfolded state. We calculated the temperature and pressure dependence of the fractions on the folded, misfolded, and unfolded states. Differences in partial molar enthalpy, internal energy, entropy, partial molar volume, and heat capacity were also determined and agreed well with experimental data. We observed a new phenomenon that misfolded chignolin becomes more stable under high-pressure conditions. We also revealed this mechanism of the stability as follows: TYR2 and TRP9 side chains cover the hydrogen bonds that form a β-hairpin structure. The hydrogen bonds are protected from the water molecules that approach the protein as the pressure increases.

Biases in Monte Carlo eigenvalue calculations

Energy Technology Data Exchange (ETDEWEB)

Gelbard, E.M.

1992-12-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the ``fixed-source`` case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated (``replicated``) over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here.

Biases in Monte Carlo eigenvalue calculations

Energy Technology Data Exchange (ETDEWEB)

Gelbard, E.M.

1992-01-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the fixed-source'' case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated ( replicated'') over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here.

Biases in Monte Carlo eigenvalue calculations

International Nuclear Information System (INIS)

Gelbard, E.M.

1992-01-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the ''fixed-source'' case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated (''replicated'') over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here

New force replica exchange method and protein folding pathways probed by force-clamp technique.

Science.gov (United States)

Kouza, Maksim; Hu, Chin-Kun; Li, Mai Suan

2008-01-28

We have developed a new extended replica exchange method to study thermodynamics of a system in the presence of external force. Our idea is based on the exchange between different force replicas to accelerate the equilibrium process. This new approach was applied to obtain the force-temperature phase diagram and other thermodynamical quantities of the three-domain ubiquitin. Using the C(alpha)-Go model and the Langevin dynamics, we have shown that the refolding pathways of single ubiquitin depend on which terminus is fixed. If the N end is fixed then the folding pathways are different compared to the case when both termini are free, but fixing the C terminal does not change them. Surprisingly, we have found that the anchoring terminal does not affect the pathways of individual secondary structures of three-domain ubiquitin, indicating the important role of the multidomain construction. Therefore, force-clamp experiments, in which one end of a protein is kept fixed, can probe the refolding pathways of a single free-end ubiquitin if one uses either the polyubiquitin or a single domain with the C terminus anchored. However, it is shown that anchoring one end does not affect refolding pathways of the titin domain I27, and the force-clamp spectroscopy is always capable to predict folding sequencing of this protein. We have obtained the reasonable estimate for unfolding barrier of ubiquitin, using the microscopic theory for the dependence of unfolding time on the external force. The linkage between residue Lys48 and the C terminal of ubiquitin is found to have the dramatic effect on the location of the transition state along the end-to-end distance reaction coordinate, but the multidomain construction leaves the transition state almost unchanged. We have found that the maximum force in the force-extension profile from constant velocity force pulling simulations depends on temperature nonlinearly. However, for some narrow temperature interval this dependence becomes

Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulation.

Science.gov (United States)

Sidler, Dominik; Schwaninger, Arthur; Riniker, Sereina

2016-10-21

In molecular dynamics (MD) simulations, free-energy differences are often calculated using free energy perturbation or thermodynamic integration (TI) methods. However, both techniques are only suited to calculate free-energy differences between two end states. Enveloping distribution sampling (EDS) presents an attractive alternative that allows to calculate multiple free-energy differences in a single simulation. In EDS, a reference state is simulated which "envelopes" the end states. The challenge of this methodology is the determination of optimal reference-state parameters to ensure equal sampling of all end states. Currently, the automatic determination of the reference-state parameters for multiple end states is an unsolved issue that limits the application of the methodology. To resolve this, we have generalised the replica-exchange EDS (RE-EDS) approach, introduced by Lee et al. [J. Chem. Theory Comput. 10, 2738 (2014)] for constant-pH MD simulations. By exchanging configurations between replicas with different reference-state parameters, the complexity of the parameter-choice problem can be substantially reduced. A new robust scheme to estimate the reference-state parameters from a short initial RE-EDS simulation with default parameters was developed, which allowed the calculation of 36 free-energy differences between nine small-molecule inhibitors of phenylethanolamine N-methyltransferase from a single simulation. The resulting free-energy differences were in excellent agreement with values obtained previously by TI and two-state EDS simulations.

Replica Exchange Simulations of the Thermodynamics of Aβ Fibril Growth

Science.gov (United States)

Takeda, Takako; Klimov, Dmitri K.

2009-01-01

Abstract Replica exchange molecular dynamics and an all-atom implicit solvent model are used to probe the thermodynamics of deposition of Alzheimer's Aβ monomers on preformed amyloid fibrils. Consistent with the experiments, two deposition stages have been identified. The docking stage occurs over a wide temperature range, starting with the formation of the first peptide-fibril interactions at 500 K. Docking is completed when a peptide fully adsorbs on the fibril edge at the temperature of 380 K. The docking transition appears to be continuous, and occurs without free energy barriers or intermediates. During docking, incoming Aβ monomer adopts a disordered structure on the fibril edge. The locking stage occurs at the temperature of ≈360 K and is characterized by the rugged free energy landscape. Locking takes place when incoming Aβ peptide forms a parallel β-sheet structure on the fibril edge. Because the β-sheets formed by locked Aβ peptides are typically off-registry, the structure of the locked phase differs from the structure of the fibril interior. The study also reports that binding affinities of two distinct fibril edges with respect to incoming Aβ peptides are different. The peptides bound to the concave edge have significantly lower free energy compared to those bound on the convex edge. Comparison with the available experimental data is discussed. PMID:19167295

Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

Directory of Open Access Journals (Sweden)

Mark A Olson

Full Text Available A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics

KAUST Repository

Buin, Andrei; Comin, Riccardo; Ip, Alexander H.; Sargent, Edward H.

2015-01-01

© 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention at both the experimental and theoretical levels. Much of this work has been dedicated to bulk material studies, yet recent experimental work has shown the formation of highly efficient quantum-confined nanocrystals with tunable band edges. Here we investigate perovskite quantum dots from theory, predicting an upper bound of the Bohr radius of 45 Å that agrees well with literature values. When the quantum dots are stoichiometric, they are trap-free and have nearly symmetric contributions to confinement from the valence and conduction bands. We further show that surface-associated conduction bandedge states in perovskite nanocrystals lie below the bulk states, which could explain the difference in Urbach tails between mesoporous and planar perovskite films. In addition to conventional molecular dynamics (MD), we implement an enhanced phase-space sampling algorithm, replica exchange molecular dynamics (REMD). We find that in simulation of methylammonium orientation and global minima, REMD outperforms conventional MD. To the best of our knowledge, this is the first REMD implementation for realistic-sized systems in the realm of DFT calculations.

Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics

KAUST Repository

Buin, Andrei

2015-06-18

© 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention at both the experimental and theoretical levels. Much of this work has been dedicated to bulk material studies, yet recent experimental work has shown the formation of highly efficient quantum-confined nanocrystals with tunable band edges. Here we investigate perovskite quantum dots from theory, predicting an upper bound of the Bohr radius of 45 Å that agrees well with literature values. When the quantum dots are stoichiometric, they are trap-free and have nearly symmetric contributions to confinement from the valence and conduction bands. We further show that surface-associated conduction bandedge states in perovskite nanocrystals lie below the bulk states, which could explain the difference in Urbach tails between mesoporous and planar perovskite films. In addition to conventional molecular dynamics (MD), we implement an enhanced phase-space sampling algorithm, replica exchange molecular dynamics (REMD). We find that in simulation of methylammonium orientation and global minima, REMD outperforms conventional MD. To the best of our knowledge, this is the first REMD implementation for realistic-sized systems in the realm of DFT calculations.

Nuclear research emulsion neutron spectrometry at the Little-Boy replica

International Nuclear Information System (INIS)

Gold, R.; Roberts, J.H.; Preston, C.C.

1985-10-01

Nuclear research emulsions (NRE) have been used to characterize the neutron spectrum emitted by the Little-Boy replica. NRE were irradiated at the Little-Boy surface as well as approximately 2 m from the center of the Little-Boy replica using polar angles of 0 0 , 30 0 , 60 0 and 90 0 . For the NRE exposed at 2 m, neutron background was determined using shadow shields of borated polyethylene. Emulsion scanning to date has concentrated exclusively on the 2-m, 0 0 and 2-m, 90 0 locations. Approximately 5000 proton-recoil tracks have been measured in NRE irradiated at each of these locations. Neutron spectra obtained from these NRE proton-recoil spectra are compared with both liquid scintillator neutron spectrometry and Monte Carlo calculations. NRE and liquid scintillator neutron spectra generally agree within experimental uncertainties at the 2-m, 90 0 location. However, at the 2-m, 0 0 location, the neutron spectra derived from these two independent experimental methods differ significantly. NRE spectra and Monte Carlo calculations exhibit general agreement with regard to both intensity as well as energy dependence. Better agreement is attained between theory and experiment at the 2-m, 90 0 location, where the neutron intensity is considerably higher. 14 refs., 18 figs., 11 tabs

Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study

International Nuclear Information System (INIS)

Zarzycki, Piotr P.; Rosso, Kevin M.

2009-01-01

Replica Kinetic Monte Carlo simulations were used to study the characteristic time scales of potentiometric titration of the metal oxides and (oxy)hydroxides. The effect of surface heterogeneity and surface transformation on the titration kinetics were also examined. Two characteristic relaxation times are often observed experimentally, with the trailing slower part attributed to surface non-uniformity, porosity, polymerization, amorphization, and other dynamic surface processes induced by unbalanced surface charge. However, our simulations show that these two characteristic relaxation times are intrinsic to the proton binding reaction for energetically homogeneous surfaces, and therefore surface heterogeneity or transformation do not necessarily need to be invoked. However, all such second-order surface processes are found to intensify the separation and distinction of the two kinetic regimes. The effect of surface energetic-topographic non-uniformity, as well dynamic surface transformation, interface roughening/smoothing were described in a statistical fashion. Furthermore, our simulations show that a shift in the point-of-zero charge is expected from increased titration speed and the pH-dependence of the titration measurement error is in excellent agreement with experimental studies.

Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study.

Science.gov (United States)

Zarzycki, Piotr; Rosso, Kevin M

2009-06-16

Replica kinetic Monte Carlo simulations were used to study the characteristic time scales of potentiometric titration of the metal oxides and (oxy)hydroxides. The effect of surface heterogeneity and surface transformation on the titration kinetics were also examined. Two characteristic relaxation times are often observed experimentally, with the trailing slower part attributed to surface nonuniformity, porosity, polymerization, amorphization, and other dynamic surface processes induced by unbalanced surface charge. However, our simulations show that these two characteristic relaxation times are intrinsic to the proton-binding reaction for energetically homogeneous surfaces, and therefore surface heterogeneity or transformation does not necessarily need to be invoked. However, all such second-order surface processes are found to intensify the separation and distinction of the two kinetic regimes. The effect of surface energetic-topographic nonuniformity, as well dynamic surface transformation, interface roughening/smoothing were described in a statistical fashion. Furthermore, our simulations show that a shift in the point-of-zero charge is expected from increased titration speed, and the pH-dependence of the titration measurement error is in excellent agreement with experimental studies.

Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Science.gov (United States)

Khavrutskii, Ilja V; Wallqvist, Anders

2010-11-09

This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13-15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns.

Validation of the replica trick for simple models

Science.gov (United States)

Shinzato, Takashi

2018-04-01

We discuss the replica analytic continuation using several simple models in order to prove mathematically the validity of the replica analysis, which is used in a wide range of fields related to large-scale complex systems. While replica analysis consists of two analytical techniques—the replica trick (or replica analytic continuation) and the thermodynamical limit (and/or order parameter expansion)—we focus our study on replica analytic continuation, which is the mathematical basis of the replica trick. We apply replica analysis to solve a variety of analytical models, and examine the properties of replica analytic continuation. Based on the positive results for these models we propose that replica analytic continuation is a robust procedure in replica analysis.

Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

Science.gov (United States)

Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

2008-10-21

Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

Conformational Ensembles of α-Synuclein Derived Peptide with Different Osmolytes from Temperature Replica Exchange Sampling

Directory of Open Access Journals (Sweden)

Salma Jamal

2017-12-01

Full Text Available Intrinsically disordered proteins (IDP are a class of proteins that do not have a stable three-dimensional structure and can adopt a range of conformations playing various vital functional role. Alpha-synuclein is one such IDP which can aggregate into toxic protofibrils and has been associated largely with Parkinson's disease (PD along with other neurodegenerative diseases. Osmolytes are small organic compounds that can alter the environment around the proteins by acting as denaturants or protectants for the proteins. In the present study, we have conducted a series of replica exchange molecular dynamics simulations to explore the role of osmolytes, urea which is a denaturant and TMAO (trimethylamine N-oxide, a protecting osmolyte, in aggregation and conformations of the synuclein peptide. We observed that both the osmolytes have significantly distinct impacts on the peptide and led to transitions of the conformations of the peptide from one state to other. Our findings highlighted that urea attenuated peptide aggregation and resulted in the formation of extended peptide structures whereas TMAO led to compact and folded forms of the peptide.

Hyper-V Replica essentials

CERN Document Server

Krstevski, Vangel

2013-01-01

a in various deployment scenarios.Hyper-V Replica Essentials is for Windows Server administrators who want to improve their system availability and speed up disaster recovery. You will need experience in Hyper-V deployment because Hyper-V Replica is built in the Hyper-V platform.

A replica exchange transition interface sampling method with multiple interface sets for investigating networks of rare events

Science.gov (United States)

Swenson, David W. H.; Bolhuis, Peter G.

2014-07-01

The multiple state transition interface sampling (TIS) framework in principle allows the simulation of a large network of complex rare event transitions, but in practice suffers from convergence problems. To improve convergence, we combine multiple state TIS [J. Rogal and P. G. Bolhuis, J. Chem. Phys. 129, 224107 (2008)] with replica exchange TIS [T. S. van Erp, Phys. Rev. Lett. 98, 268301 (2007)]. In addition, we introduce multiple interface sets, which allow more than one order parameter to be defined for each state. We illustrate the methodology on a model system of multiple independent dimers, each with two states. For reaction networks with up to 64 microstates, we determine the kinetics in the microcanonical ensemble, and discuss the convergence properties of the sampling scheme. For this model, we find that the kinetics depend on the instantaneous composition of the system. We explain this dependence in terms of the system's potential and kinetic energy.

A Validation Study of the Impression Replica Technique.

Science.gov (United States)

Segerström, Sofia; Wiking-Lima de Faria, Johanna; Braian, Michael; Ameri, Arman; Ahlgren, Camilla

2018-04-17

To validate the well-known and often-used impression replica technique for measuring fit between a preparation and a crown in vitro. The validation consisted of three steps. First, a measuring instrument was validated to elucidate its accuracy. Second, a specimen consisting of male and female counterparts was created and validated by the measuring instrument. Calculations were made for the exact values of three gaps between the male and female. Finally, impression replicas were produced of the specimen gaps and sectioned into four pieces. The replicas were then measured with the use of a light microscope. The values received from measuring the specimen were then compared with the values received from the impression replicas, and the technique was thereby validated. The impression replica technique overvalued all measured gaps. Depending on location of the three measuring sites, the difference between the specimen and the impression replicas varied from 47 to 130 μm. The impression replica technique overestimates gaps within the range of 2% to 11%. The validation of the replica technique enables the method to be used as a reference when testing other methods for evaluating fit in dentistry. © 2018 by the American College of Prosthodontists.

Modeling Vocal Fold Intravascular Flow using Synthetic Replicas

Science.gov (United States)

Terry, Aaron D.; Ricks, Matthew T.; Thomson, Scott L.

2017-11-01

Vocal fold vibration that is induced by air flowing from the lungs is believed to decrease blood flow through the vocal folds. This is important due to the critical role of blood flow in maintaining tissue health. However, the precise mechanical relationships between vocal fold vibration and blood perfusion remain understudied. A platform for studying liquid perfusion in a synthetic, life-size, self-oscillating vocal fold replica has recently been developed. The replicas are fabricated using molded silicone with material properties comparable to those of human vocal fold tissues and that include embedded microchannels through which liquid is perfused. The replicas are mounted on an air flow supply tube to initiate flow-induced vibration. A liquid reservoir is attached to the microchannel to cause liquid to perfuse through replica in the anterior-posterior direction. As replica vibration is initiated and amplitude increases, perfusion flow rate decreases. In this presentation, the replica design will be presented, along with data quantifying the relationships between parameters such as replica vibration amplitude, stiffness, microchannel diameter, and perfusion flow rate. This work was supported by Grant NIDCD R01DC005788 from the National Institutes of Health.

Replica Fourier Transform: Properties and applications

International Nuclear Information System (INIS)

Crisanti, A.; De Dominicis, C.

2015-01-01

The Replica Fourier Transform is the generalization of the discrete Fourier Transform to quantities defined on an ultrametric tree. It finds use in conjunction of the replica method used to study thermodynamics properties of disordered systems such as spin glasses. Its definition is presented in a systematic and simple form and its use illustrated with some representative examples. In particular we give a detailed discussion of the diagonalization in the Replica Fourier Space of the Hessian matrix of the Gaussian fluctuations about the mean field saddle point of spin glass theory. The general results are finally discussed for a generic spherical spin glass model, where the Hessian can be computed analytically

Replica consistency in a Data Grid

International Nuclear Information System (INIS)

Domenici, Andrea; Donno, Flavia; Pucciani, Gianni; Stockinger, Heinz; Stockinger, Kurt

2004-01-01

A Data Grid is a wide area computing infrastructure that employs Grid technologies to provide storage capacity and processing power to applications that handle very large quantities of data. Data Grids rely on data replication to achieve better performance and reliability by storing copies of data sets on different Grid nodes. When a data set can be modified by applications, the problem of maintaining consistency among existing copies arises. The consistency problem also concerns metadata, i.e., additional information about application data sets such as indices, directories, or catalogues. This kind of metadata is used both by the applications and by the Grid middleware to manage the data. For instance, the Replica Management Service (the Grid middleware component that controls data replication) uses catalogues to find the replicas of each data set. Such catalogues can also be replicated and their consistency is crucial to the correct operation of the Grid. Therefore, metadata consistency generally poses stricter requirements than data consistency. In this paper we report on the development of a Replica Consistency Service based on the middleware mainly developed by the European Data Grid Project. The paper summarises the main issues in the replica consistency problem, and lays out a high-level architectural design for a Replica Consistency Service. Finally, results from simulations of different consistency models are presented

In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands.

Directory of Open Access Journals (Sweden)

Anna Russo

Full Text Available Short peptides can be designed in silico and synthesized through automated techniques, making them advantageous and versatile protein binders. A number of docking-based algorithms allow for a computational screening of peptides as binders. Here we developed ex-novo peptides targeting the maltose site of the Maltose Binding Protein, the prototypical system for the study of protein ligand recognition. We used a Monte Carlo based protocol, to computationally evolve a set of octapeptides starting from a polialanine sequence. We screened in silico the candidate peptides and characterized their binding abilities by surface plasmon resonance, fluorescence and electrospray ionization mass spectrometry assays. These experiments showed the designed binders to recognize their target with micromolar affinity. We finally discuss the obtained results in the light of further improvement in the ex-novo optimization of peptide based binders.

Monte Carlo Planning Method Estimates Planning Horizons during Interactive Social Exchange.

Science.gov (United States)

Hula, Andreas; Montague, P Read; Dayan, Peter

2015-06-01

Reciprocating interactions represent a central feature of all human exchanges. They have been the target of various recent experiments, with healthy participants and psychiatric populations engaging as dyads in multi-round exchanges such as a repeated trust task. Behaviour in such exchanges involves complexities related to each agent's preference for equity with their partner, beliefs about the partner's appetite for equity, beliefs about the partner's model of their partner, and so on. Agents may also plan different numbers of steps into the future. Providing a computationally precise account of the behaviour is an essential step towards understanding what underlies choices. A natural framework for this is that of an interactive partially observable Markov decision process (IPOMDP). However, the various complexities make IPOMDPs inordinately computationally challenging. Here, we show how to approximate the solution for the multi-round trust task using a variant of the Monte-Carlo tree search algorithm. We demonstrate that the algorithm is efficient and effective, and therefore can be used to invert observations of behavioural choices. We use generated behaviour to elucidate the richness and sophistication of interactive inference.

Monte Carlo study of the double and super-exchange model with lattice distortion

Energy Technology Data Exchange (ETDEWEB)

Suarez, J R; Vallejo, E; Navarro, O [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, 04510 Mexico D. F. (Mexico); Avignon, M, E-mail: jrsuarez@iim.unam.m [Institut Neel, Centre National de la Recherche Scientifique (CNRS) and Universite Joseph Fourier, BP 166, 38042 Grenoble Cedex 9 (France)

2009-05-01

In this work a magneto-elastic phase transition was obtained in a linear chain due to the interplay between magnetism and lattice distortion in a double and super-exchange model. It is considered a linear chain consisting of localized classical spins interacting with itinerant electrons. Due to the double exchange interaction, localized spins tend to align ferromagnetically. This ferromagnetic tendency is expected to be frustrated by anti-ferromagnetic super-exchange interactions between neighbor localized spins. Additionally, lattice parameter is allowed to have small changes, which contributes harmonically to the energy of the system. Phase diagram is obtained as a function of the electron density and the super-exchange interaction using a Monte Carlo minimization. At low super-exchange interaction energy phase transition between electron-full ferromagnetic distorted and electron-empty anti-ferromagnetic undistorted phases occurs. In this case all electrons and lattice distortions were found within the ferromagnetic domain. For high super-exchange interaction energy, phase transition between two site distorted periodic arrangement of independent magnetic polarons ordered anti-ferromagnetically and the electron-empty anti-ferromagnetic undistorted phase was found. For this high interaction energy, Wigner crystallization, lattice distortion and charge distribution inside two-site polarons were obtained.

Plasticity of 150-loop in influenza neuraminidase explored by Hamiltonian replica exchange molecular dynamics simulations.

Directory of Open Access Journals (Sweden)

Nanyu Han

Full Text Available Neuraminidase (NA of influenza is a key target for antiviral inhibitors, and the 150-cavity in group-1 NA provides new insight in treating this disease. However, NA of 2009 pandemic influenza (09N1 was found lacking this cavity in a crystal structure. To address the issue of flexibility of the 150-loop, Hamiltonian replica exchange molecular dynamics simulations were performed on different groups of NAs. Free energy landscape calculated based on the volume of 150-cavity indicates that 09N1 prefers open forms of 150-loop. The turn A (residues 147-150 of the 150-loop is discovered as the most dynamical motif which induces the inter-conversion of this loop among different conformations. In the turn A, the backbone dynamic of residue 149 is highly related with the shape of 150-loop, thus can function as a marker for the conformation of 150-loop. As a contrast, the closed conformation of 150-loop is more energetically favorable in N2, one of group-2 NAs. The D147-H150 salt bridge is found having no correlation with the conformation of 150-loop. Instead the intimate salt bridge interaction between the 150 and 430 loops in N2 variant contributes the stabilizing factor for the closed form of 150-loop. The clustering analysis elaborates the structural plasticity of the loop. This enhanced sampling simulation provides more information in further structural-based drug discovery on influenza virus.

Bayesian ensemble refinement by replica simulations and reweighting

Science.gov (United States)

Hummer, Gerhard; Köfinger, Jürgen

2015-12-01

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Study of Monte Carlo approach to experimental uncertainty propagation with MSTW 2008 PDFs

CERN Document Server

Watt, G.

2012-01-01

We investigate the Monte Carlo approach to propagation of experimental uncertainties within the context of the established 'MSTW 2008' global analysis of parton distribution functions (PDFs) of the proton at next-to-leading order in the strong coupling. We show that the Monte Carlo approach using replicas of the original data gives PDF uncertainties in good agreement with the usual Hessian approach using the standard Delta(chi^2) = 1 criterion, then we explore potential parameterisation bias by increasing the number of free parameters, concluding that any parameterisation bias is likely to be small, with the exception of the valence-quark distributions at low momentum fractions x. We motivate the need for a larger tolerance, Delta(chi^2) > 1, by making fits to restricted data sets and idealised consistent or inconsistent pseudodata. Instead of using data replicas, we alternatively produce PDF sets randomly distributed according to the covariance matrix of fit parameters including appropriate tolerance values,...

Monte Carlo Planning Method Estimates Planning Horizons during Interactive Social Exchange

Science.gov (United States)

Hula, Andreas; Montague, P. Read; Dayan, Peter

2015-01-01

Reciprocating interactions represent a central feature of all human exchanges. They have been the target of various recent experiments, with healthy participants and psychiatric populations engaging as dyads in multi-round exchanges such as a repeated trust task. Behaviour in such exchanges involves complexities related to each agent’s preference for equity with their partner, beliefs about the partner’s appetite for equity, beliefs about the partner’s model of their partner, and so on. Agents may also plan different numbers of steps into the future. Providing a computationally precise account of the behaviour is an essential step towards understanding what underlies choices. A natural framework for this is that of an interactive partially observable Markov decision process (IPOMDP). However, the various complexities make IPOMDPs inordinately computationally challenging. Here, we show how to approximate the solution for the multi-round trust task using a variant of the Monte-Carlo tree search algorithm. We demonstrate that the algorithm is efficient and effective, and therefore can be used to invert observations of behavioural choices. We use generated behaviour to elucidate the richness and sophistication of interactive inference. PMID:26053429

SRF Cavity Surface Topography Characterization Using Replica Techniques

Energy Technology Data Exchange (ETDEWEB)

C. Xu, M.J. Kelley, C.E. Reece

2012-07-01

To better understand the roll of topography on SRF cavity performance, we seek to obtain detailed topographic information from the curved practical cavity surfaces. Replicas taken from a cavity interior surface provide internal surface molds for fine Atomic Force Microscopy (AFM) and stylus profilometry. In this study, we confirm the replica resolution both on surface local defects such as grain boundary and etching pits and compare the surface uniform roughness with the aid of Power Spectral Density (PSD) where we can statistically obtain roughness parameters at different scales. A series of sampling locations are at the same magnetic field chosen at the same latitude on a single cell cavity to confirm the uniformity. Another series of sampling locations at different magnetic field amplitudes are chosen for this replica on the same cavity for later power loss calculation. We also show that application of the replica followed by rinsing does not adversely affect the cavity performance.

Neurovascular Modeling: Small-Batch Manufacturing of Silicone Vascular Replicas

Science.gov (United States)

Chueh, J.Y.; Wakhloo, A.K.; Gounis, M.J.

2009-01-01

BACKGROUND AND PURPOSE Realistic, population based cerebrovascular replicas are required for the development of neuroendovascular devices. The objective of this work was to develop an efficient methodology for manufacturing realistic cerebrovascular replicas. MATERIALS AND METHODS Brain MR angiography data from 20 patients were acquired. The centerline of the vasculature was calculated, and geometric parameters were measured to describe quantitatively the internal carotid artery (ICA) siphon. A representative model was created on the basis of the quantitative measurements. Using this virtual model, we designed a mold with core-shell structure and converted it into a physical object by fused-deposit manufacturing. Vascular replicas were created by injection molding of different silicones. Mechanical properties, including the stiffness and luminal coefficient of friction, were measured. RESULTS The average diameter, length, and curvature of the ICA siphon were 4.15 ± 0.09 mm, 22.60 ± 0.79 mm, and 0.34 ± 0.02 mm-1 (average ± standard error of the mean), respectively. From these image datasets, we created a median virtual model, which was transformed into a physical replica by an efficient batch-manufacturing process. The coefficient of friction of the luminal surface of the replica was reduced by up to 55% by using liquid silicone rubber coatings. The modulus ranged from 0.67 to 1.15 MPa compared with 0.42 MPa from human postmortem studies, depending on the material used to make the replica. CONCLUSIONS Population-representative, smooth, and true-to-scale silicone arterial replicas with uniform wall thickness were successfully built for in vitro neurointerventional device-testing by using a batch-manufacturing process. PMID:19321626

Replica Fourier Tansforms on Ultrametric Trees, and Block-Diagonalizing Multi-Replica Matrices

Science.gov (United States)

de Dominicis, C.; Carlucci, D. M.; Temesvári, T.

1997-01-01

The analysis of objects living on ultrametric trees, in particular the block-diagonalization of 4-replica matrices M^{α β;γ^δ}, is shown to be dramatically simplified through the introduction of properly chosen operations on those objects. These are the Replica Fourier Transforms on ultrametric trees. Those transformations are defined and used in the present work. On montre que l'analyse d'objets vivant sur un arbre ultramétrique, en particulier, la diagonalisation par blocs d'une matrice M^{α β;γ^δ} dépendant de 4-répliques, se simplifie de façon dramatique si l'on introduit les opérations appropriées sur ces objets. Ce sont les Transformées de Fourier de Répliques sur un arbre ultramétrique. Ces transformations sont définies et utilisées dans le présent travail.

Foundations and latest advances in replica exchange transition interface sampling

NARCIS (Netherlands)

Cabriolu, R.; Refsnes, K.M.S; Bolhuis, P.G.; van Erp, T.S.

2017-01-01

Nearly 20 years ago, transition path sampling (TPS) emerged as an alternative method to free energy based approaches for the study of rare events such as nucleation, protein folding, chemical reactions, and phase transitions. TPS effectively performs Monte Carlo simulations with relatively short

Measurements of the absolute neutron fluence spectrum emitted at 00 and 900 from the Little-Boy replica

International Nuclear Information System (INIS)

Roberts, J.H.; Gold, R.; Preston, C.C.

1986-01-01

Nuclear research emulsions (NRE) have been used to characterize the neutron spectrum emitted by the Little-Boy replica. NRE were irradiated at the Little-Boy surface, as well as approximately 2 m from the center of the Little-Boy replica, using polar angles of 0 0 , 30 0 , 60 0 , and 90 0 . For the NRE exposed at 2 m, neutron background was determined using shadow shields of borated polyethylene. Emulsion scanning to date has concentrated exclusively on the 2-m, 0 0 and 2-m, 90 0 locations. Approximately 5000 proton-recoil tracks have been measured in NRE irradiated at each of these locations. At the 2-m, 90 0 location, the NRE neutron spectrum extends from 0.37 MeV up to 8.2 MeV; whereas the NRE neutron spectrum at the 2-m, 0 0 location is much softer and extends only up to 2.7 MeV. NRE neutron spectrometry results at these two locations are compared with both liquid scintillator neutron spectrometry and Monte Carlo calculations. (author)

A Monte Carlo simulation of the exchange reaction between gaseous molecules and the atoms on a heterogeneous solid surface

International Nuclear Information System (INIS)

Imai, Hisao

1980-01-01

A method of the Monte Carlo simulation of the isotopic exchange reaction between gaseous molecules and the atoms on an arbitrarily heterogeneous solid surface is described by employing hydrogen as an example. (author)

Replica exchange simulation of reversible folding/unfolding of the Trp-cage miniprotein in explicit solvent: on the structure and possible role of internal water.

Science.gov (United States)

Paschek, Dietmar; Nymeyer, Hugh; García, Angel E

2007-03-01

We simulate the folding/unfolding equilibrium of the 20-residue miniprotein Trp-cage. We use replica exchange molecular dynamics simulations of the AMBER94 atomic detail model of the protein explicitly solvated by water, starting from a completely unfolded configuration. We employ a total of 40 replicas, covering the temperature range between 280 and 538 K. Individual simulation lengths of 100 ns sum up to a total simulation time of about 4 micros. Without any bias, we observe the folding of the protein into the native state with an unfolding-transition temperature of about 440 K. The native state is characterized by a distribution of root mean square distances (RMSD) from the NMR data that peaks at 1.8A, and is as low as 0.4A. We show that equilibration times of about 40 ns are required to yield convergence. A folded configuration in the entire extended ensemble is found to have a lifetime of about 31 ns. In a clamp-like motion, the Trp-cage opens up during thermal denaturation. In line with fluorescence quenching experiments, the Trp-residue sidechain gets hydrated when the protein opens up, roughly doubling the number of water molecules in the first solvation shell. We find the helical propensity of the helical domain of Trp-cage rather well preserved even at very high temperatures. In the folded state, we can identify states with one and two buried internal water molecules interconnecting parts of the Trp-cage molecule by hydrogen bonds. The loss of hydrogen bonds of these buried water molecules in the folded state with increasing temperature is likely to destabilize the folded state at elevated temperatures.

Replica calibration artefacts for optical 3D scanning of micro parts

DEFF Research Database (Denmark)

De Chiffre, Leonardo; Carmignato, S.; Cantatore, Angela

2009-01-01

This work deals with development of calibration artefacts produced by using hard replica materials, achieving high quality geometrical reproduction of suitable reference artefacts, high stability, and high surface cooperativeness. An investigation was carried out using a replica material for dental...... applications to reproduce the geometry of a step artefact, a miniature step gauge, and a curve standard for optical measuring machines. The replica artefacts were calibrated using a tactile coordinate measuring machine and measured on two different optical scanners. Replication quality and applicability...... of the artefacts to verify the accuracy of optical measurements as well as thermal expansion coefficient and stability of the replica artefacts over time were documented....

Gamma-ray spectra and doses from the Little Boy replica

International Nuclear Information System (INIS)

Moss, C.E.; Lucas, M.C.; Tisinger, E.W.; Hamm, M.E.

1984-01-01

Most radiation safety guidelines in the nuclear industry are based on the data concerning the survivors of the nuclear explosions at Hiroshima and Nagasaki. Crucial to determining these guidelines is the radiation from the explosions. We have measured gamma-ray pulse-height distributions from an accurate replica of the Little Boy device used at Hiroshima, operated at low power levels near critical. The device was placed outdoors on a stand 4 m from the ground to minimize environmental effects. The power levels were based on a monitor detector calibrated very carefully in independent experiments. High-resolution pulse-height distributions were acquired with a germanium detector to identify the lines and to obtain line intensities. The 7631 to 7645 keV doublet from neutron capture in the heavy steel case was dominant. Low-resolution pulse-height distributions were acquired with bismuth-germanate detectors. We calculated flux spectra from these distributions using accurately measured detector response functions and efficiency curves. We then calculated dose-rate spectra from the flux spectra using a flux-to-dose-rate conversion procedure. The integral of each dose-rate spectrum gave an integral dose rate. The integral doses at 2 m ranged from 0.46 to 1.03 mrem per 10 13 fissions. The output of the Little Boy replica can be calculated with Monte Carlo codes. Comparison of our experimental spectra, line intensities, and integral doses can be used to verify these calculations at low power levels and give increased confidence to the calculated values from the explosion at Hiroshima. These calculations then can be used to establish better radiation safety guidelines. 7 references, 7 figures, 2 tables

Application of extraction replicas and analytical electron microscopy to precipitate phase studies

International Nuclear Information System (INIS)

Kenik, E.A.; Maziasz, P.J.

1984-01-01

Extraction replicas provide a powerful extension of AEM techniques for analysis of fine precipitates. In many cases, replicas allow more accurate analyses to be performed and, in some cases, allow unique analyses which cannot be performed in-foil. However, there are limitations to the use of extraction replicas in AEM, of which the analyst must be aware. Many can be eliminated by careful preparation. Often, combined AEM studies of precipitates in-foil and on extraction replicas provide complementary and corroborative information for the fullest analysis of precipitate phases

Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application

International Nuclear Information System (INIS)

Roussel, T.

2007-05-01

Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO 4 -5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)

Accuracy of three-dimensional printing for manufacturing replica teeth.

Science.gov (United States)

Lee, Keun-Young; Cho, Jin-Woo; Chang, Na-Young; Chae, Jong-Moon; Kang, Kyung-Hwa; Kim, Sang-Cheol; Cho, Jin-Hyoung

2015-09-01

Three-dimensional (3D) printing is a recent technological development that may play a significant role in orthodontic diagnosis and treatment. It can be used to fabricate skull models or study models, as well as to make replica teeth in autotransplantation or tooth impaction cases. The aim of this study was to evaluate the accuracy of fabrication of replica teeth made by two types of 3D printing technologies. Fifty extracted molar teeth were selected as samples. They were scanned to generate high-resolution 3D surface model stereolithography files. These files were converted into physical models using two types of 3D printing technologies: Fused deposition modeling (FDM) and PolyJet technology. All replica teeth were scanned and 3D images generated. Computer software compared the replica teeth to the original teeth with linear measurements, volumetric measurements, and mean deviation measurements with best-fit alignment. Paired t-tests were used to statistically analyze the measurements. Most measurements of teeth formed using FDM tended to be slightly smaller, while those of the PolyJet replicas tended to be slightly larger, than those of the extracted teeth. Mean deviation measurements with best-fit alignment of FDM and PolyJet group were 0.047 mm and 0.038 mm, respectively. Although there were statistically significant differences, they were regarded as clinically insignificant. This study confirms that FDM and PolyJet technologies are accurate enough to be usable in orthodontic diagnosis and treatment.

A critical inventory of preoperative skull replicas.

Science.gov (United States)

Fasel, J H D; Beinemann, J; Schaller, K; Gailloud, P

2013-09-01

Physical replicas of organs are used increasingly for preoperative planning. The quality of these models is generally accepted by surgeons. In view of the strong trend towards minimally invasive and personalised surgery, however, the aim of this investigation was to assess qualitatively the accuracy of such replicas, using skull models as an example. Skull imaging was acquired for three cadavers by computed tomography using clinical routine parameters. After digital three-dimensional (3D) reconstruction, physical replicas were produced by 3D printing. The facsimilia were analysed systematically and compared with the best gold standard possible: the macerated skull itself. The skull models were far from anatomically accurate. Non-conforming rendering was observed in particular for foramina, sutures, notches, fissures, grooves, channels, tuberosities, thin-walled structures, sharp peaks and crests, and teeth. Surgeons should be aware that preoperative models may not yet render the exact anatomy of the patient under consideration and are advised to continue relying, in specific conditions, on their own analysis of the native computed tomography or magnetic resonance imaging.

Monte Carlo Simulation Of The Portfolio-Balance Model Of Exchange Rates: Finite Sample Properties Of The GMM Estimator

OpenAIRE

Hong-Ghi Min

2011-01-01

Using Monte Carlo simulation of the Portfolio-balance model of the exchange rates, we report finite sample properties of the GMM estimator for testing over-identifying restrictions in the simultaneous equations model. F-form of Sargans statistic performs better than its chi-squared form while Hansens GMM statistic has the smallest bias.

Monte Carlo study of double exchange interaction in manganese oxide

Energy Technology Data Exchange (ETDEWEB)

Naa, Christian Fredy, E-mail: chris@cphys.fi.itb.ac.id [Physics Department, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jalan Ganesha 10 Bandung (Indonesia); Unité de Dynamique et Structure des Matérioux Moléculaires, Université Littoral Côte d’Opale, Maison de la Reserche Blaise Pascal 50, rue Ferdinand Buisson, Calais, France email (France); Suprijadi,, E-mail: supri@fi.itb.ac.id; Viridi, Sparisoma, E-mail: dudung@fi.itb.ac.id; Djamal, Mitra, E-mail: mitra@fi.itb.ac.id [Physics Department, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jalan Ganesha 10 Bandung (Indonesia); Fasquelle, Didier, E-mail: didier.fasquelle@univ-littoral.fr [Unité de Dynamique et Structure des Matérioux Moléculaires, Université Littoral Côte d’Opale, Maison de la Reserche Blaise Pascal 50, rue Ferdinand Buisson, Calais, France email (France)

2015-09-30

In this paper we study the magnetoresistance properties attributed by double exchange (DE) interaction in manganese oxide by Monte Carlo simulation. We construct a model based on mixed-valence Mn{sup 3+} and Mn{sup 4+} on the general system of Re{sub 2/3}Ae{sub 1/3}MnO{sub 3} in two dimensional system. The conduction mechanism is based on probability of e{sub g} electrons hopping from Mn{sup 3+} to Mn{sup 4+}. The resistivity dependence on temperature and the external magnetic field are presented and the validity with related experimental results are discussed. We use the resistivity power law to fit our data on metallic region and basic activated behavior on insulator region. On metallic region, we found our result agree well with the quantum theory of DE interaction. From general arguments, we found our simulation agree qualitatively with experimental results.

Storing files in a parallel computing system using list-based index to identify replica files

Science.gov (United States)

Faibish, Sorin; Bent, John M.; Tzelnic, Percy; Zhang, Zhenhua; Grider, Gary

2015-07-21

Improved techniques are provided for storing files in a parallel computing system using a list-based index to identify file replicas. A file and at least one replica of the file are stored in one or more storage nodes of the parallel computing system. An index for the file comprises at least one list comprising a pointer to a storage location of the file and a storage location of the at least one replica of the file. The file comprises one or more of a complete file and one or more sub-files. The index may also comprise a checksum value for one or more of the file and the replica(s) of the file. The checksum value can be evaluated to validate the file and/or the file replica(s). A query can be processed using the list.

Fabrication of the replica templated from butterfly wing scales with complex light trapping structures

Science.gov (United States)

Han, Zhiwu; Li, Bo; Mu, Zhengzhi; Yang, Meng; Niu, Shichao; Zhang, Junqiu; Ren, Luquan

2015-11-01

The polydimethylsiloxane (PDMS) positive replica templated twice from the excellent light trapping surface of butterfly Trogonoptera brookiana wing scales was fabricated by a simple and promising route. The exact SiO2 negative replica was fabricated by using a synthesis method combining a sol-gel process and subsequent selective etching. Afterwards, a vacuum-aided process was introduced to make PDMS gel fill into the SiO2 negative replica, and the PDMS gel was solidified in an oven. Then, the SiO2 negative replica was used as secondary template and the structures in its surface was transcribed onto the surface of PDMS. At last, the PDMS positive replica was obtained. After comparing the PDMS positive replica and the original bio-template in terms of morphology, dimensions and reflectance spectra and so on, it is evident that the excellent light trapping structures of butterfly wing scales were inherited by the PDMS positive replica faithfully. This bio-inspired route could facilitate the preparation of complex light trapping nanostructure surfaces without any assistance from other power-wasting and expensive nanofabrication technologies.

Study into critical properties of 3D frustrated Heisenberg model on triangular lattice by the use of Monte Carlo methods

International Nuclear Information System (INIS)

Murtazaev, A.K.; Ramazanov, M.K.; Badiev, M.K.

2009-01-01

The critical properties of the 3D frustrated antiferromagnetic Heisenberg model on a triangular lattice are investigated by the replica Monte Carlo method. The static magnetic and chiral critical exponents of heat capacity a = 0.05(2), magnetization Β 0.30(1), Β k = 0.52(2), susceptibility Γ = 1.36(2), Γ k = 0.93(3), and correlation radius Ν 0.64(1), Ν k = 0.64(2) are calculated by using the finitesize scaling theory. The critical Fisher exponents η = - 0.06(3), η k = 0.63(4) for this model are estimated for the first time. A new universality class of the critical behavior is shown to be formed by the 3D frustrated Heisenberg model on the triangular lattice. A type of the interlayer exchange interaction is found to influence the universality class of antiferromagnetic Heisenberg model on the a triangular lattice.

Data Sets Replicas Placements Strategy from Cost-Effective View in the Cloud

Directory of Open Access Journals (Sweden)

Xiuguo Wu

2016-01-01

Full Text Available Replication technology is commonly used to improve data availability and reduce data access latency in the cloud storage system by providing users with different replicas of the same service. Most current approaches largely focus on system performance improvement, neglecting management cost in deciding replicas number and their store places, which cause great financial burden for cloud users because the cost for replicas storage and consistency maintenance may lead to high overhead with the number of new replicas increased in a pay-as-you-go paradigm. In this paper, towards achieving the approximate minimum data sets management cost benchmark in a practical manner, we propose a replicas placements strategy from cost-effective view with the premise that system performance meets requirements. Firstly, we design data sets management cost models, including storage cost and transfer cost. Secondly, we use the access frequency and the average response time to decide which data set should be replicated. Then, the method of calculating replicas’ number and their store places with minimum management cost is proposed based on location problem graph. Both the theoretical analysis and simulations have shown that the proposed strategy offers the benefits of lower management cost with fewer replicas.

Fabrication of free-standing replicas of fragile, laminar, chitinous biotemplates

Energy Technology Data Exchange (ETDEWEB)

Lakhtakia, Akhlesh; Motyka, Michael A [Materials Research Institute and Department of Engineering Science and Mechanics, Pennsylvania State University, University Park, PA 16802 (United States); MartIn-Palma, Raul J; Pantano, Carlo G [Materials Research Institute and Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)], E-mail: akhlesh@psu.edu

2009-09-01

The conformal-evaporated-film-by-rotation technique, followed by the dissolution of chitin in an aqueous solution of orthophosphoric acid, can be used to fabricate free-standing replicas of fragile, laminar, chitinous biotemplates. This novel approach was demonstrated using butterfly wings as biotemplates and GeSeSb chalcogenide glass for replicas. (communication)

Fabrication of free-standing replicas of fragile, laminar, chitinous biotemplates

International Nuclear Information System (INIS)

Lakhtakia, Akhlesh; Motyka, Michael A; MartIn-Palma, Raul J; Pantano, Carlo G

2009-01-01

The conformal-evaporated-film-by-rotation technique, followed by the dissolution of chitin in an aqueous solution of orthophosphoric acid, can be used to fabricate free-standing replicas of fragile, laminar, chitinous biotemplates. This novel approach was demonstrated using butterfly wings as biotemplates and GeSeSb chalcogenide glass for replicas. (communication)

Replica approach to mean-variance portfolio optimization

Science.gov (United States)

Varga-Haszonits, Istvan; Caccioli, Fabio; Kondor, Imre

2016-12-01

We consider the problem of mean-variance portfolio optimization for a generic covariance matrix subject to the budget constraint and the constraint for the expected return, with the application of the replica method borrowed from the statistical physics of disordered systems. We find that the replica symmetry of the solution does not need to be assumed, but emerges as the unique solution of the optimization problem. We also check the stability of this solution and find that the eigenvalues of the Hessian are positive for r  =  N/T  optimal in-sample variance is found to vanish at the critical point inversely proportional to the divergent estimation error.

Efficient parallel implementations of QM/MM-REMD (quantum mechanical/molecular mechanics-replica-exchange MD) and umbrella sampling: isomerization of H2O2 in aqueous solution.

Science.gov (United States)

Fedorov, Dmitri G; Sugita, Yuji; Choi, Cheol Ho

2013-07-03

An efficient parallel implementation of QM/MM-based replica-exchange molecular dynamics (REMD) as well as umbrella samplings techniques was proposed by adopting the generalized distributed data interface (GDDI). Parallelization speed-up of 40.5 on 48 cores was achieved, making our QM/MM-MD engine a robust tool for studying complex chemical dynamics in solution. They were comparatively used to study the torsional isomerization of hydrogen peroxide in aqueous solution. All results by QM/MM-REMD and QM/MM umbrella sampling techniques yielded nearly identical potentials of mean force (PMFs) regardless of the particular QM theories for solute, showing that the overall dynamics are mainly determined by solvation. Although the entropic penalty of solvent rearrangements exists in cisoid conformers, it was found that both strong intermolecular hydrogen bonding and dipole-dipole interactions preferentially stabilize them in solution, reducing the torsional free-energy barrier at 0° by about 3 kcal/mol as compared to that in gas phase.

Patrol Detection for Replica Attacks on Wireless Sensor Networks

OpenAIRE

Wang, Liang-Min; Shi, Yang

2011-01-01

Replica attack is a critical concern in the security of wireless sensor networks. We employ mobile nodes as patrollers to detect replicas distributed in different zones in a network, in which a basic patrol detection protocol and two detection algorithms for stationary and mobile modes are presented. Then we perform security analysis to discuss the defense strategies against the possible attacks on the proposed detection protocol. Moreover, we show the advantages of the proposed protocol by d...

Accuracy of three-dimensional printing for manufacturing replica teeth

OpenAIRE

Lee, Keun-Young; Cho, Jin-Woo; Chang, Na-Young; Chae, Jong-Moon; Kang, Kyung-Hwa; Kim, Sang-Cheol; Cho, Jin-Hyoung

2015-01-01

Objective Three-dimensional (3D) printing is a recent technological development that may play a significant role in orthodontic diagnosis and treatment. It can be used to fabricate skull models or study models, as well as to make replica teeth in autotransplantation or tooth impaction cases. The aim of this study was to evaluate the accuracy of fabrication of replica teeth made by two types of 3D printing technologies. Methods Fifty extracted molar teeth were selected as samples. They were sc...

The added value of the replica simulators in the exploitation of nuclear power plants; El valor anadido de los simuladores replica en la explotacion de las centrales nucleares

Energy Technology Data Exchange (ETDEWEB)

Diaz Giron, P. a.; Ortega, F.; Rivero, N.

2011-07-01

Nuclear power plants full scope replica simulators were in the past solely designed following operational personnel training criteria. Nevertheless, these simulators not only feature a high replica control room but also provide an accurate process response. Control room replica simulators are presently based on complex technological platforms permitting highest physical and functional fidelity, allowing to be used as versatile and value added tools in diverse plants operation and maintenance activities. In recent years. Tecnatom has extended the use of such simulators to different engineering applications. this article intends to identify the simulators use in training and other applications beyond training. (Author)

Internal structure analysis of particle-double network gels used in a gel organ replica

Science.gov (United States)

Abe, Mei; Arai, Masanori; Saito, Azusa; Sakai, Kazuyuki; Kawakami, Masaru; Furukawa, Hidemitsu

2016-04-01

In recent years, the fabrication of patient organ replicas using 3D printers has been attracting a great deal of attention in medical fields. However, the cost of these organ replicas is very high as it is necessary to employ very expensive 3D printers and printing materials. Here we present a new gel organ replica, of human kidney, fabricated with a conventional molding technique, using a particle-double network hydrogel (P-DN gel). The replica is transparent and has the feel of a real kidney. It is expected that gel organ replicas produced this way will be a useful tool for the education of trainee surgeons and clinical ultrasonography technologists. In addition to developing a gel organ replica, the internal structure of the P-DN gel used is also discussed. Because the P-DN gel has a complex structure comprised of two different types of network, it has not been possible to investigate them internally in detail. Gels have an inhomogeneous network structure. If it is able to get a more uniform structure, it is considered that this would lead to higher strength in the gel. In the present study we investigate the structure of P-DN gel, using the gel organ replica. We investigated the internal structure of P-DN gel using Scanning Microscopic Light Scattering (SMILS), a non-contacting and non-destructive.

Fast Optimal Replica Placement with Exhaustive Search Using Dynamically Reconfigurable Processor

Directory of Open Access Journals (Sweden)

Hidetoshi Takeshita

2011-01-01

Full Text Available This paper proposes a new replica placement algorithm that expands the exhaustive search limit with reasonable calculation time. It combines a new type of parallel data-flow processor with an architecture tuned for fast calculation. The replica placement problem is to find a replica-server set satisfying service constraints in a content delivery network (CDN. It is derived from the set cover problem which is known to be NP-hard. It is impractical to use exhaustive search to obtain optimal replica placement in large-scale networks, because calculation time increases with the number of combinations. To reduce calculation time, heuristic algorithms have been proposed, but it is known that no heuristic algorithm is assured of finding the optimal solution. The proposed algorithm suits parallel processing and pipeline execution and is implemented on DAPDNA-2, a dynamically reconfigurable processor. Experiments show that the proposed algorithm expands the exhaustive search limit by the factor of 18.8 compared to the conventional algorithm search limit running on a Neumann-type processor.

Replica symmetry breaking solution for two-sublattice fermionic Ising spin glass models in a transverse field

International Nuclear Information System (INIS)

Zimmer, F.M.; Magalhaes, S.G.

2007-01-01

The one-step replica symmetry breaking is used to study the competition between spin glass (SG) and antiferromagnetic order (AF) in two-sublattice fermionic Ising SG models in the presence of a transverse Γ and a parallel H magnetic fields. Inter- and intra-sublattice exchange interactions following Gaussian distributions are considered. The problem is formulated in a Grassmann path integral formalism within the static ansatz. Results show that H favors the non-ergodic mixed phase (AF+SG) and it destroys the AF. The Γ suppresses the magnetic orders, and the intra-sublattice interaction can introduce a discontinuous phase transition

Patrol Detection for Replica Attacks on Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Yang Shi

2011-02-01

Full Text Available Replica attack is a critical concern in the security of wireless sensor networks. We employ mobile nodes as patrollers to detect replicas distributed in different zones in a network, in which a basic patrol detection protocol and two detection algorithms for stationary and mobile modes are presented. Then we perform security analysis to discuss the defense strategies against the possible attacks on the proposed detection protocol. Moreover, we show the advantages of the proposed protocol by discussing and comparing the communication cost and detection probability with some existing methods.

Replica methods for loopy sparse random graphs

International Nuclear Information System (INIS)

Coolen, ACC

2016-01-01

I report on the development of a novel statistical mechanical formalism for the analysis of random graphs with many short loops, and processes on such graphs. The graphs are defined via maximum entropy ensembles, in which both the degrees (via hard constraints) and the adjacency matrix spectrum (via a soft constraint) are prescribed. The sum over graphs can be done analytically, using a replica formalism with complex replica dimensions. All known results for tree-like graphs are recovered in a suitable limit. For loopy graphs, the emerging theory has an appealing and intuitive structure, suggests how message passing algorithms should be adapted, and what is the structure of theories describing spin systems on loopy architectures. However, the formalism is still largely untested, and may require further adjustment and refinement. (paper)

Microlens fabrication by replica molding of frozen laser-printed droplets

Science.gov (United States)

Surdo, Salvatore; Diaspro, Alberto; Duocastella, Martí

2017-10-01

In this work, we synergistically combine laser-induced forward transfer (LIFT) and replica molding for the fabrication of microlenses with control of their geometry and size independent of the material or substrate used. Our approach is based on a multistep process in which liquid microdroplets of an aqueous solution are first printed on a substrate by LIFT. Following a freezing step, the microdroplets are used as a master to fabricate a polydimethylsiloxane (PDMS) mold. A subsequent replica molding step enables the creation of microlenses and microlens arrays on arbitrary selected substrates and by using different curable polymers. Thus, our method combines the rapid fabrication capabilities of LIFT and the perfectively smooth surface quality of the generated microdroplets, with the advantages of replica molding in terms of parallelization and materials flexibility. We demonstrate our strategy by generating microlenses of different photocurable polymers and by characterizing their optical and morphological properties.

Dynamical replica analysis of processes on finitely connected random graphs: II. Dynamics in the Griffiths phase of the diluted Ising ferromagnet

International Nuclear Information System (INIS)

Mozeika, A; Coolen, A C C

2009-01-01

We study the Glauber dynamics of Ising spin models with random bonds, on finitely connected random graphs. We generalize a recent dynamical replica theory with which to predict the evolution of the joint spin-field distribution, to include random graphs with arbitrary degree distributions. The theory is applied to Ising ferromagnets on randomly diluted Bethe lattices, where we study the evolution of the magnetization and the internal energy. It predicts a prominent slowing down of the flow in the Griffiths phase, it suggests a further dynamical transition at lower temperatures within the Griffiths phase, and it is verified quantitatively by the results of Monte Carlo simulations

3D printed replicas for endodontic education.

Science.gov (United States)

Reymus, M; Fotiadou, C; Kessler, A; Heck, K; Hickel, R; Diegritz, C

2018-06-14

To assess the feasibility of producing artificial teeth for endodontic training using 3D printing technology, to analyse the accuracy of the printing process, and to evaluate the teeth by students when used during training. Sound extracted human teeth were selected, digitalized by cone beam computed tomography (CBCT) and appropriate software and finally reproduced by a stereolithographic printer. The printed teeth were scanned and compared with the original ones (trueness) and to one another (precision). Undergraduate dental students in the third and fourth years performed root canal treatment on printed molars and were subsequently asked to evaluate their experience with these compared to real teeth. The workflow was feasible for manufacturing 3D printed tooth replicas. The absolute deviation after printing (trueness) ranged from 50.9μm to 104.3μm. The values for precision ranged from 43.5μm to 68.2μm. Students reported great benefits in the use of the replicated teeth for training purposes. The presented workflow is feasible for any dental educational institution who has access to a CBCT unit and a stereolithographic printer. The accuracy of the printing process is suitable for the production of tooth replicas for endodontic training. Undergraduate students favoured the availability of these replicas and the fairness they ensured in training due to standardization. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Creating technical heritage object replicas in a virtual environment

Science.gov (United States)

Egorova, Olga; Shcherbinin, Dmitry

2016-03-01

The paper presents innovative informatics methods for creating virtual technical heritage replicas, which are of significant scientific and practical importance not only to researchers but to the public in general. By performing 3D modeling and animation of aircrafts, spaceships, architectural-engineering buildings, and other technical objects, the process of learning is achieved while promoting the preservation of the replicas for future generations. Modern approaches based on the wide usage of computer technologies attract a greater number of young people to explore the history of science and technology and renew their interest in the field of mechanical engineering.

Standard practice for production and evaluation of field metallographic replicas

CERN Document Server

American Society for Testing and Materials. Philadelphia

2001-01-01

1.1 This practice covers recognized methods for the preparation and evaluation of cellulose acetate or plastic film replicas which have been obtained from metallographically prepared surfaces. It is designed for the evaluation of replicas to ensure that all significant features of a metallographically prepared surface have been duplicated and preserved on the replica with sufficient detail to permit both LM and SEM examination with optimum resolution and sensitivity. 1.2 This practice may be used as a controlling document in commercial situations. 1.3 The values stated in SI units are to be regarded as the standard. Inch-pound units given in parentheses are for information only. 1.4 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

Replica-Based High-Performance Tuple Space Computing

DEFF Research Database (Denmark)

Andric, Marina; De Nicola, Rocco; Lluch Lafuente, Alberto

2015-01-01

of concurrency and data access. We investigate issues related to replica consistency, provide an operational semantics that guides the implementation of the language, and discuss the main synchronization mechanisms of our prototypical run-time framework. Finally, we provide a performance analysis, which includes...

A Novel General Chemistry Laboratory: Creation of Biomimetic Superhydrophobic Surfaces through Replica Molding

Science.gov (United States)

Verbanic, Samuel; Brady, Owen; Sanda, Ahmed; Gustafson, Carolina; Donhauser, Zachary J.

2014-01-01

Biomimetic replicas of superhydrophobic lotus and taro leaf surfaces can be made using polydimethylsiloxane. These replicas faithfully reproduce the microstructures of the leaves' surface and can be analyzed using contact angle goniometry, self-cleaning experiments, and optical microscopy. These simple and adaptable experiments were used to…

Automated magnification calibration in transmission electron microscopy using Fourier analysis of replica images

International Nuclear Information System (INIS)

Laak, Jeroen A.W.M. van der; Dijkman, Henry B.P.M.; Pahlplatz, Martin M.M.

2006-01-01

The magnification factor in transmission electron microscopy is not very precise, hampering for instance quantitative analysis of specimens. Calibration of the magnification is usually performed interactively using replica specimens, containing line or grating patterns with known spacing. In the present study, a procedure is described for automated magnification calibration using digital images of a line replica. This procedure is based on analysis of the power spectrum of Fourier transformed replica images, and is compared to interactive measurement in the same images. Images were used with magnification ranging from 1,000x to 200,000x. The automated procedure deviated on average 0.10% from interactive measurements. Especially for catalase replicas, the coefficient of variation of automated measurement was considerably smaller (average 0.28%) compared to that of interactive measurement (average 3.5%). In conclusion, calibration of the magnification in digital images from transmission electron microscopy may be performed automatically, using the procedure presented here, with high precision and accuracy

Kinetic Monte Carlo simulations of the effect of the exchange control layer thickness in CoPtCrB/CoPtCrSiO granular media

Science.gov (United States)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.

2018-05-01

A hybrid Landau Lifshitz Gilbert/kinetic Monte Carlo algorithm is used to simulate experimental magnetic hysteresis loops for dual layer exchange coupled composite media. The calculation of the rate coefficients and difficulties arising from low energy barriers, a fundamental problem of the kinetic Monte Carlo method, are discussed and the methodology used to treat them in the present work is described. The results from simulations are compared with experimental vibrating sample magnetometer measurements on dual layer CoPtCrB/CoPtCrSiO media and a quantitative relationship between the thickness of the exchange control layer separating the layers and the effective exchange constant between the layers is obtained. Estimates of the energy barriers separating magnetically reversed states of the individual grains in zero applied field as well as the saturation field at sweep rates relevant to the bit write speeds in magnetic recording are also presented. The significance of this comparison between simulations and experiment and the estimates of the material parameters obtained from it are discussed in relation to optimizing the performance of magnetic storage media.

Synthesis and properties of ZnFe2O4 replica with biological hierarchical structure

International Nuclear Information System (INIS)

Liu, Hongyan; Guo, Yiping; Zhang, Yangyang; Wu, Fen; Liu, Yun; Zhang, Di

2013-01-01

Highlights: • ZFO replica with hierarchical structure was synthesized from butterfly wings. • Biotemplate has a significant impact on the properties of ZFO material. • Our method opens up new avenues for the synthesis of spinel ferrites. -- Abstract: ZnFe 2 O 4 replica with biological hierarchical structure was synthesized from Papilio paris by a sol–gel method followed by calcination. The crystallographic structure and morphology of the obtained samples were characterized by X-ray diffraction, field-emission scanning electron microscope, and transmittance electron microscope. The results showed that the hierarchical structures were retained in the ZFO replica of spinel structure. The magnetic behavior of such novel products was measured by a vibrating sample magnetometer. A superparamagnetism-like behavior was observed due to nanostructuration size effects. In addition, the ZFO replica with “quasi-honeycomb-like structure” showed a much higher specific capacitance of 279.4 F g −1 at 10 mV s −1 in comparison with ZFO powder of 137.3 F g −1 , attributing to the significantly increased surface area. These results demonstrated that ZFO replica is a promising candidate for novel magnetic devices and supercapacitors

A distance-aware replica adaptive data gathering protocol for Delay Tolerant Mobile Sensor Networks.

Science.gov (United States)

Feng, Yong; Gong, Haigang; Fan, Mingyu; Liu, Ming; Wang, Xiaomin

2011-01-01

In Delay Tolerant Mobile Sensor Networks (DTMSNs) that have the inherent features of intermitted connectivity and frequently changing network topology it is reasonable to utilize multi-replica schemes to improve the data gathering performance. However, most existing multi-replica approaches inject a large amount of message copies into the network to increase the probability of message delivery, which may drain each mobile node's limited battery supply faster and result in too much contention for the restricted resources of the DTMSN, so a proper data gathering scheme needs a trade off between the number of replica messages and network performance. In this paper, we propose a new data gathering protocol called DRADG (for Distance-aware Replica Adaptive Data Gathering protocol), which economizes network resource consumption through making use of a self-adapting algorithm to cut down the number of redundant replicas of messages, and achieves a good network performance by leveraging the delivery probabilities of the mobile sensors as main routing metrics. Simulation results have shown that the proposed DRADG protocol achieves comparable or higher message delivery ratios at the cost of the much lower transmission overhead than several current DTMSN data gathering schemes.

Monte Carlo study of a ferrimagnetic mixed-spin (2, 5/2) system with the nearest and next-nearest neighbors exchange couplings

Science.gov (United States)

Bi, Jiang-lin; Wang, Wei; Li, Qi

2017-07-01

In this paper, the effects of the next-nearest neighbors exchange couplings on the magnetic and thermal properties of the ferrimagnetic mixed-spin (2, 5/2) Ising model on a 3D honeycomb lattice have been investigated by the use of Monte Carlo simulation. In particular, the influences of exchange couplings (Ja, Jb, Jan) and the single-ion anisotropy(Da) on the phase diagrams, the total magnetization, the sublattice magnetization, the total susceptibility, the internal energy and the specific heat have been discussed in detail. The results clearly show that the system can express the critical and compensation behavior within the next-nearest neighbors exchange coupling. Great deals of the M curves such as N-, Q-, P- and L-types have been discovered, owing to the competition between the exchange coupling and the temperature. Compared with other theoretical and experimental works, our results have an excellent consistency with theirs.

Effects of pressure, temperature and atomic exchanges on phase separation dynamics in Au/Ni(111) surface alloy: Kinetic Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Zvejnieks, G. [Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Ibenskas, A., E-mail: ibenskas@pfi.lt [Center for Physical Sciences and Technology, Semiconductor Physics Institute, Gostauto 11, LT-01108 Vilnius (Lithuania); Tornau, E.E. [Center for Physical Sciences and Technology, Semiconductor Physics Institute, Gostauto 11, LT-01108 Vilnius (Lithuania)

2015-11-15

Instability of the Au/Ni(111) surface alloy is studied in different CO gas pressure, p, and temperature limits using kinetic Monte Carlo simulations. We analyze the reaction front dynamics and formation of Au clusters using the model which takes into account surface adatom pair and three-body interactions, CO adsorption and desorption, catalytic carbonyl formation reaction, Au and Ni adatom diffusion and their concerted exchange. Variation of interaction parameters allows us to identify three possible reaction front propagation limits with different pressure dependencies: (i) slow channel-like flow in agreement with experimental data [1] (step flow rate, R, increases with p), (ii) intermediate regime (weak p–dependence), and (iii) fast homogeneous flow (R decreases with p). We find that only Au–Ni exchange, contrary to both Ni–CO and Au–CO exchanges, significantly reduces the number of screened Ni atoms inside the Au clusters and stimulates the occurrence of Ni-free Au clusters. The size of Au islands depends on both pressure and temperature. At a fixed temperature it decreases with pressure due to an increased step flow rate. In the high temperature limit, despite the step flow rate exponential increase with temperature, the cluster size increases due to an enhanced Au mobility. - Highlights: • Kinetic Monte Carlo study of Au–Ni surface alloy instability to CO pressure and temperature. • Three reaction front propagation regimes. • In channel-like regime, the step flow rate increases with CO pressure as in experiment. • Ni-free Au islands are obtained when Au-Ni adatom exchange mechanism is considered. • The size of Au islands decreases with pressure and increases with temperature.

Effects of pressure, temperature and atomic exchanges on phase separation dynamics in Au/Ni(111) surface alloy: Kinetic Monte Carlo study

International Nuclear Information System (INIS)

Zvejnieks, G.; Ibenskas, A.; Tornau, E.E.

2015-01-01

Instability of the Au/Ni(111) surface alloy is studied in different CO gas pressure, p, and temperature limits using kinetic Monte Carlo simulations. We analyze the reaction front dynamics and formation of Au clusters using the model which takes into account surface adatom pair and three-body interactions, CO adsorption and desorption, catalytic carbonyl formation reaction, Au and Ni adatom diffusion and their concerted exchange. Variation of interaction parameters allows us to identify three possible reaction front propagation limits with different pressure dependencies: (i) slow channel-like flow in agreement with experimental data [1] (step flow rate, R, increases with p), (ii) intermediate regime (weak p–dependence), and (iii) fast homogeneous flow (R decreases with p). We find that only Au–Ni exchange, contrary to both Ni–CO and Au–CO exchanges, significantly reduces the number of screened Ni atoms inside the Au clusters and stimulates the occurrence of Ni-free Au clusters. The size of Au islands depends on both pressure and temperature. At a fixed temperature it decreases with pressure due to an increased step flow rate. In the high temperature limit, despite the step flow rate exponential increase with temperature, the cluster size increases due to an enhanced Au mobility. - Highlights: • Kinetic Monte Carlo study of Au–Ni surface alloy instability to CO pressure and temperature. • Three reaction front propagation regimes. • In channel-like regime, the step flow rate increases with CO pressure as in experiment. • Ni-free Au islands are obtained when Au-Ni adatom exchange mechanism is considered. • The size of Au islands decreases with pressure and increases with temperature

Replicas Strategy and Cache Optimization of Video Surveillance Systems Based on Cloud Storage

Directory of Open Access Journals (Sweden)

Rongheng Li

2018-04-01

Full Text Available With the rapid development of video surveillance technology, especially the popularity of cloud-based video surveillance applications, video data begins to grow explosively. However, in the cloud-based video surveillance system, replicas occupy an amount of storage space. Also, the slow response to video playback constrains the performance of the system. In this paper, considering the characteristics of video data comprehensively, we propose a dynamic redundant replicas mechanism based on security levels that can dynamically adjust the number of replicas. Based on the location correlation between cameras, this paper also proposes a data cache strategy to improve the response speed of data reading. Experiments illustrate that: (1 our dynamic redundant replicas mechanism can save storage space while ensuring data security; (2 the cache mechanism can predict the playback behaviors of the users in advance and improve the response speed of data reading according to the location and time correlation of the front-end cameras; and (3 in terms of cloud-based video surveillance, our proposed approaches significantly outperform existing methods.

Replica analysis of partition-function zeros in spin-glass models

International Nuclear Information System (INIS)

Takahashi, Kazutaka

2011-01-01

We study the partition-function zeros in mean-field spin-glass models. We show that the replica method is useful to find the locations of zeros in a complex parameter plane. For the random energy model, we obtain the phase diagram in the plane and find that there are two types of distributions of zeros: two-dimensional distribution within a phase and one-dimensional one on a phase boundary. Phases with a two-dimensional distribution are characterized by a novel order parameter defined in the present replica analysis. We also discuss possible patterns of distributions by studying several systems.

The added value of the replica simulators in the exploitation of nuclear power plants

International Nuclear Information System (INIS)

Diaz Giron, P. a.; Ortega, F.; Rivero, N.

2011-01-01

Nuclear power plants full scope replica simulators were in the past solely designed following operational personnel training criteria. Nevertheless, these simulators not only feature a high replica control room but also provide an accurate process response. Control room replica simulators are presently based on complex technological platforms permitting highest physical and functional fidelity, allowing to be used as versatile and value added tools in diverse plants operation and maintenance activities. In recent years. Tecnatom has extended the use of such simulators to different engineering applications. this article intends to identify the simulators use in training and other applications beyond training. (Author)

Utility of replica techniques for x-ray microanalysis of second phase particles

International Nuclear Information System (INIS)

Bentley, J.

1984-01-01

X-ray microanalysis of second phase particles in ion-milled or electropolished thin foils is often complicated by the presence of the matrix nearby. Extraction replica techniques provide a means to avoid many of the complications of thin-foil analyses. In this paper, three examples of the analysis of second phase particles are described and illustrate the improvement obtained by the use of extraction replicas for qualitative analysis, quantitative analysis, and analysis of radioactive specimens

Monte Carlo approaches to light nuclei

International Nuclear Information System (INIS)

Carlson, J.

1990-01-01

Significant progress has been made recently in the application of Monte Carlo methods to the study of light nuclei. We review new Green's function Monte Carlo results for the alpha particle, Variational Monte Carlo studies of 16 O, and methods for low-energy scattering and transitions. Through these calculations, a coherent picture of the structure and electromagnetic properties of light nuclei has arisen. In particular, we examine the effect of the three-nucleon interaction and the importance of exchange currents in a variety of experimentally measured properties, including form factors and capture cross sections. 29 refs., 7 figs

Monte Carlo approaches to light nuclei

Energy Technology Data Exchange (ETDEWEB)

Carlson, J.

1990-01-01

Significant progress has been made recently in the application of Monte Carlo methods to the study of light nuclei. We review new Green's function Monte Carlo results for the alpha particle, Variational Monte Carlo studies of {sup 16}O, and methods for low-energy scattering and transitions. Through these calculations, a coherent picture of the structure and electromagnetic properties of light nuclei has arisen. In particular, we examine the effect of the three-nucleon interaction and the importance of exchange currents in a variety of experimentally measured properties, including form factors and capture cross sections. 29 refs., 7 figs.

The Efficacy of Epidemic Algorithms on Detecting Node Replicas in Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Narasimha Shashidhar

2015-12-01

Full Text Available A node replication attack against a wireless sensor network involves surreptitious efforts by an adversary to insert duplicate sensor nodes into the network while avoiding detection. Due to the lack of tamper-resistant hardware and the low cost of sensor nodes, launching replication attacks takes little effort to carry out. Naturally, detecting these replica nodes is a very important task and has been studied extensively. In this paper, we propose a novel distributed, randomized sensor duplicate detection algorithm called Discard to detect node replicas in group-deployed wireless sensor networks. Our protocol is an epidemic, self-organizing duplicate detection scheme, which exhibits emergent properties. Epidemic schemes have found diverse applications in distributed computing: load balancing, topology management, audio and video streaming, computing aggregate functions, failure detection, network and resource monitoring, to name a few. To the best of our knowledge, our algorithm is the first attempt at exploring the potential of this paradigm to detect replicas in a wireless sensor network. Through analysis and simulation, we show that our scheme achieves robust replica detection with substantially lower communication, computational and storage requirements than prior schemes in the literature.

Surgery planning and navigation by laser lithography plastic replica. Features, clinical applications, and advantages

International Nuclear Information System (INIS)

Kihara, Tomohiko; Tanaka, Yuuko; Furuhata, Kentaro

1995-01-01

The use of three-dimensional replicas created using laserlithography has recently become popular for surgical planning and intraoperative navigation in plastic surgery and oral maxillofacial surgery. In this study, we investigated many clinical applications that we have been involved in regarding the production of three-dimensional replicas. We have also analyzed the features, application classes, and advantages of this method. As a result, clinical applications are categorized into three classes, which are 'three-dimensional shape recognition', 'simulated surgery', and 'template'. The distinct features of three-dimensional replicas are 'direct recognition', 'fast manipulation', and 'free availability'. Meeting the requirements of surgical planning and intraoperative navigation, they have produced satisfactory results in clinical applications. (author)

Synthesis and properties of ZnFe{sub 2}O{sub 4} replica with biological hierarchical structure

Energy Technology Data Exchange (ETDEWEB)

Liu, Hongyan; Guo, Yiping, E-mail: ypguo@sjtu.edu.cn; Zhang, Yangyang; Wu, Fen; Liu, Yun; Zhang, Di, E-mail: zhangdi@sjtu.edu.cn

2013-09-20

Highlights: • ZFO replica with hierarchical structure was synthesized from butterfly wings. • Biotemplate has a significant impact on the properties of ZFO material. • Our method opens up new avenues for the synthesis of spinel ferrites. -- Abstract: ZnFe{sub 2}O{sub 4} replica with biological hierarchical structure was synthesized from Papilio paris by a sol–gel method followed by calcination. The crystallographic structure and morphology of the obtained samples were characterized by X-ray diffraction, field-emission scanning electron microscope, and transmittance electron microscope. The results showed that the hierarchical structures were retained in the ZFO replica of spinel structure. The magnetic behavior of such novel products was measured by a vibrating sample magnetometer. A superparamagnetism-like behavior was observed due to nanostructuration size effects. In addition, the ZFO replica with “quasi-honeycomb-like structure” showed a much higher specific capacitance of 279.4 F g{sup −1} at 10 mV s{sup −1} in comparison with ZFO powder of 137.3 F g{sup −1}, attributing to the significantly increased surface area. These results demonstrated that ZFO replica is a promising candidate for novel magnetic devices and supercapacitors.

Replica treatment of the Calogero-Sutherland model

International Nuclear Information System (INIS)

Gangardt, Dimitry M.; Kamenev, Alex

2001-01-01

Employing Forrester-Ha method of Jack polynomials, we derive an integral identity connecting certain N-fold coordinate average of the Calogero-Sutherland model with the n-fold replica integral. Subsequent analytical continuation in n leads to asymptotic expressions for the (static and dynamic) density-density correlation function of the model as well as the Green's function for an arbitrary coupling constant λ

Gamma-ray dosimetry measurements of the Little Boy replica

International Nuclear Information System (INIS)

Plassmann, E.A.; Pederson, R.A.

1984-01-01

We present the current status of our gamma-ray dosimetry results for the Little Boy replica. Both Geiger-Mueller and thermoluminescent detectors were used in the measurements. Future work is needed to test assumptions made in data analysis

Evaluation of creep damage development by the replica method; Utvaerdering av krypskadeutveckling med replikmetoden

Energy Technology Data Exchange (ETDEWEB)

Storesund, Jan [Det Norske Veritas AB, Stockholm (Sweden); Roennholm, Markku [Fortum (Sweden)

2002-04-01

Creep damage development in high temperature components can be monitored by the replica method. Damage is classified and an experience based time period for safe operation is recommended where a re-inspection should be conducted. Original recommendations are still commonly used but there are also developed ones are mostly less conservative. A data base of more than 6000 replicas, collected from welded components in Swedish and Finnish power plants, has been evaluated with respect to damage development in the present project. The results are in general in good agreement to the existing developed recommendations for re-inspections. Important factors that should be considered for use of the recommendations are highlighted: Service history, Material, welding and heat treatment, Measure of pressure and temperature, System stresses, Geometrical stress concentrations, stress distributions, Design of components and welds, Creep crack growth, Starts and stops, Extent and performance of the replica method. These factors have been analysed with respect to the evaluated data resulting in comments to the existing recommendations. In addition, recommendations and conditions for a high reliability of the replica method are described. The comments and recommendations can be read in separate sections in the end of the report.

Comparison of pulsed versus continuous oxygen delivery using realistic adult nasal airway replicas

Directory of Open Access Journals (Sweden)

Chen JZ

2017-08-01

Full Text Available John Z Chen,1 Ira M Katz,2 Marine Pichelin,2 Kaixian Zhu,3 Georges Caillibotte,2 Michelle L Noga,4 Warren H Finlay,1 Andrew R Martin1 1Department of Mechanical Engineering, University of Alberta, Edmonton, AB, Canada; 2Medical R&D, Air Liquide Santé International, Centre de Recherche Paris-Saclay, Les Loges-en-Josas, 3Centre Explor!, Air Liquide Healthcare, Gentilly, France; 4Radiology and Diagnostic Imaging, University of Alberta, Edmonton, AB, Canada Background: Portable oxygen concentrators (POCs typically include pulse flow (PF modes to conserve oxygen. The primary aims of this study were to develop a predictive in vitro model for inhaled oxygen delivery using a set of realistic airway replicas, and to compare PF for a commercial POC with steady flow (SF from a compressed oxygen cylinder. Methods: Experiments were carried out using a stationary compressed oxygen cylinder, a POC, and 15 adult nasal airway replicas based on airway geometries derived from medical images. Oxygen delivery via nasal cannula was tested at PF settings of 2.0 and 6.0, and SF rates of 2.0 and 6.0 L/min. A test lung simulated three breathing patterns representative of a chronic obstructive pulmonary disease patient at rest, during exercise, and while asleep. Volume-averaged fraction of inhaled oxygen (FiO2 was calculated by analyzing oxygen concentrations sampled at the exit of each replica and inhalation flow rates over time. POC pulse volumes were also measured using a commercial O2 conserver test system to attempt to predict FiO2 for PF. Results: Relative volume-averaged FiO2 using PF ranged from 68% to 94% of SF values, increasing with breathing frequency and tidal volume. Three of 15 replicas failed to trigger the POC when used with the sleep breathing pattern at the 2.0 setting, and four of 15 replicas failed to trigger at the 6.0 setting. FiO2 values estimated from POC pulse characteristics followed similar trends but were lower than those derived from

Monte Carlo simulation of ion-neutral charge exchange collisions and grid erosion in an ion thruster

Science.gov (United States)

Peng, Xiaohang; Ruyten, Wilhelmus M.; Keefer, Dennis

1991-01-01

A combined particle-in-cell (PIC)/Monte Carlo simulation model has been developed in which the PIC method is used to simulate the charge exchange collisions. It is noted that a number of features were reproduced correctly by this code, but that its assumption of two-dimensional axisymmetry for a single set of grid apertures precluded the reproduction of the most characteristic feature of actual test data; namely, the concentrated grid erosion at the geometric center of the hexagonal aperture array. The first results of a three-dimensional code, which takes into account the hexagonal symmetry of the grid, are presented. It is shown that, with this code, the experimentally observed erosion patterns are reproduced correctly, demonstrating explicitly the concentration of sputtering between apertures.

Effect of cation nature of zeolite on carbon replicas and their electrochemical capacitance

International Nuclear Information System (INIS)

Zhou, Jin; Li, Wen; Zhang, Zhongshen; Wu, Xiaozhong; Xing, Wei; Zhuo, Shuping

2013-01-01

Graphical abstract: Cation nature of zeolite influences the porosity, surface chemical properties of carbon replicas of zeolite, resulting in different electrochemical capacitance. Highlights: ► The porosity of carbon replica strongly depends on zeolite's effective pore size. ► The surface chemical properties influence by the cation nature of zeolite. ► The N-doping introduces large pseudo-capacitance. ► The HYC800 carbon showed a high capacitance of up to 312 F g −1 in 1 M H 2 SO 4 . ► The prepared carbons show good durability of galvanostatic cycle. -- Abstract: N-doped carbon replicas of zeolite Y are prepared, and the effect of cation nature of zeolite (H + or Na + ) on the carbon replicas is studied. The morphology, structure and surface properties of the carbon materials are investigated by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), N 2 adsorption, X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FT-IR). The pore regularity, pore parameter and surface chemical properties of the carbons may strongly depend on the cation nature of the zeolite Y. The carbon replicas of zeolite HY (H-form of zeolite Y) possesses higher pore regularity and much larger surface area than those of zeolite NaY (Na-form of zeolite Y), while the latter carbons seem to possess higher carbonization degrees. Electrochemical measurements show a large faradaic capacitance related to the N- or O-containing groups for the prepared carbons. Owing to the large specific surface area, high pore regularity and heteroatom-doping, the HYC800 sample derived from zeolite HY presents very high gravimetric capacitance, up to 312.4 F g −1 in H 2 SO 4 electrolyte, and this carbon can operate at 1.2 V with good retention ratio in the range of 0.25 to 10 A g −1

File-based replica management

CERN Document Server

Kunszt, Peter Z; Stockinger, Heinz; Stockinger, Kurt

2005-01-01

Data replication is one of the best known strategies to achieve high levels of availability and fault tolerance, as well as minimal access times for large, distributed user communities using a world-wide Data Grid. In certain scientific application domains, the data volume can reach the order of several petabytes; in these domains, data replication and access optimization play an important role in the manageability and usability of the Grid. In this paper, we present the design and implementation of a replica management Grid middleware that was developed within the EDG project left bracket European Data Grid Project (EDG), http://www.eu-egee.org right bracket and is designed to be extensible so that user communities can adjust its detailed behavior according to their QoS requirements.

A Replica Detection Scheme Based on the Deviation in Distance Traveled Sliding Window for Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Alekha Kumar Mishra

2017-01-01

Full Text Available Node replication attack possesses a high level of threat in wireless sensor networks (WSNs and it is severe when the sensors are mobile. A limited number of replica detection schemes in mobile WSNs (MWSNs have been reported till date, where most of them are centralized in nature. The centralized detection schemes use time-location claims and the base station (BS is solely responsible for detecting replica. Therefore, these schemes are prone to single point of failure. There is also additional communication overhead associated with sending time-location claims to the BS. A distributed detection mechanism is always a preferred solution to the above kind of problems due to significantly lower communication overhead than their counterparts. In this paper, we propose a distributed replica detection scheme for MWSNs. In this scheme, the deviation in the distance traveled by a node and its replica is recorded by the observer nodes. Every node is an observer node for some nodes in the network. Observers are responsible for maintaining a sliding window of recent time-distance broadcast of the nodes. A replica is detected by an observer based on the degree of violation computed from the deviations recorded using the time-distance sliding window. The analysis and simulation results show that the proposed scheme is able to achieve higher detection probability compared to distributed replica detection schemes such as Efficient Distributed Detection (EDD and Multi-Time-Location Storage and Diffusion (MTLSD.

Applied research for profilometric testing of the state of interior surfaces in heat exchanger tubes

International Nuclear Information System (INIS)

Gyongyosi, Tiberiu; Panaitescu, Valeriu Nicolae

2009-01-01

Generally, the surface flaws identified at heat exchangers tubing are characteristic for the heat secondary systems, located on the external surfaces of the heat exchanger tubes and are mostly the results of the ageing phenomena in systems operation. The tests performed, with the impressing replicating device confirmed the applicability of the technique, functionality of the device and resulted in replicas on metal support, these being the hard copy of the negative of the test tube surface, allowing the profile measurement. The visual inspection of the replicas on the metallic support gives information about the surface geometry replicated, pointing out the marks, which belong to the same area under observation. The minimum and maximum values for the depth of the channel worked out in the inner test tube wall have been determined by profile graphic measurement on the replicas. The paper presents the structural and functional description of the experimental devices. The first results and some conclusions are also included. Two patent applications were submitted at State Office for Inventions and Trademarks (OSIM) covering the original data to protect royalty: 'The local pit flaws, scratches, incipient micro-cracks replicating device on inner cylindrical surfaces', under no. A/00299/17.04.2008 and 'The annular local flaw, incipient micro-cracks replicating device on inner cylindrical surface' under no. A/00300/17.04.2008

Implementation and performance analysis of the LHCb LFC replica using Oracle streams technology

CERN Document Server

Düllmann, D; Martelli, B; Peco, G; Bonifazzi, F; Da Fonte Perez, E; Baranowski, Z; Vagnoni, V

2007-01-01

The presentation will describe the architecture and the deployment of the LHCb read-only File Catalogue for the LHC Computing Grid (LFC) replica implemented at the Italian INFN National Centre for Telematics and Informatics (CNAF), and evaluate a series of tests on the LFC with replica. The LHCb computing model foresees the replication of the central LFC database in every Tier-1, in order to assure more scalability and fault tolerance to LHCb applications Scientific data intensive applications use a large collection of files for storing data. In particular, as regards the HEP community, data generated by large detectors will be managed and stored using databases. The intensive access to information stored in databases by the Grid computing applications requires a distributed database replication in order to guarantee the scalability and, in case of failure, redundancy. Besides the results of the tests will be an important reference for all the Grid users This talk will describe the replica implementation of L...

Assemblies of amyloid-β30-36 hexamer and its G33V/L34T mutants by replica-exchange molecular dynamics simulation.

Directory of Open Access Journals (Sweden)

Zhenyu Qian

Full Text Available The aggregation of amyloid-β peptides is associated with the pathogenesis of Alzheimer's disease, in which the 30-36 fragments play an important part as a fiber-forming hydrophobic region. The fibrillar structure of Aβ30-36 has been detected by means of X-ray diffraction, but its oligomeric structural determination, biophysical characterization, and pathological mechanism remain elusive. In this study, we have investigated the structures of Aβ30-36 hexamer as well as its G33V and L34T mutants in explicit water environment using replica-exchange molecular dynamics (REMD simulations. Our results show that the wild-type (WT Aβ30-36 hexamer has a preference to form β-barrel and bilayer β-sheet conformations, while the G33V or L34T mutation disrupts the β-barrel structures: the G33V mutant is homogenized to adopt β-sheet-rich bilayers, and the structures of L34T mutant on the contrary get more diverse. The hydrophobic interaction plays a critical role in the formation and stability of oligomeric assemblies among all the three systems. In addition, the substitution of G33 by V reduces the β-sheet content in the most populated conformations of Aβ30-36 oligomers through a steric effect. The L34T mutation disturbs the interpeptide hydrogen bonding network, and results in the increased coil content and morphological diversity. Our REMD runs provide structural details of WT and G33V/L34T mutant Aβ30-36 oligomers, and molecular insight into the aggregation mechanism, which will be helpful for designing novel inhibitors or amyloid-based materials.

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

International Nuclear Information System (INIS)

Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

2014-01-01

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

Replica Node Detection Using Enhanced Single Hop Detection with Clonal Selection Algorithm in Mobile Wireless Sensor Networks

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L. S. Sindhuja

2016-01-01

Full Text Available Security of Mobile Wireless Sensor Networks is a vital challenge as the sensor nodes are deployed in unattended environment and they are prone to various attacks. One among them is the node replication attack. In this, the physically insecure nodes are acquired by the adversary to clone them by having the same identity of the captured node, and the adversary deploys an unpredictable number of replicas throughout the network. Hence replica node detection is an important challenge in Mobile Wireless Sensor Networks. Various replica node detection techniques have been proposed to detect these replica nodes. These methods incur control overheads and the detection accuracy is low when the replica is selected as a witness node. This paper proposes to solve these issues by enhancing the Single Hop Detection (SHD method using the Clonal Selection algorithm to detect the clones by selecting the appropriate witness nodes. The advantages of the proposed method include (i increase in the detection ratio, (ii decrease in the control overhead, and (iii increase in throughput. The performance of the proposed work is measured using detection ratio, false detection ratio, packet delivery ratio, average delay, control overheads, and throughput. The implementation is done using ns-2 to exhibit the actuality of the proposed work.

Broken symmetry in the mean field theory of the ising spin glass: replica way and no replica way

International Nuclear Information System (INIS)

De Dominicis, C.

1983-06-01

We review the type of symmetry breaking involved in the solution discovered by Parisi and in the static derivation of the solution first introduced via dynamics by Sompolinsky. We turn to a formulation of the problem due to Thouless, Anderson and Palmer (TAP) that put a set of equations for the magnetization. A probability law for the magnetization is then built. We consider two cases: (i) a canonical distribution which is shown to give indentical results to the Hamiltonian formulation under a weak and physical assumption and (ii) a white distribution characterized by two matrices and a response. We show what symmetry breaking is necessary to recover Sompolinsky free energy. In section III we supplement replica indices in the Hamiltonian approach by ''time'' indices ans show in particular that the analytic continuation involved in Sompolinsky's equilibrium derivation, is trying to mimick a translational symmetry breaking in ''time'' that incorporates Sompolinsky's ansatz of a long time scale sequence. In section IV we apply the same treatment to the white average approach and show that, replicas can be altogether discorded and replaced by ''time''. Finally, we briefly discuss the attribution of distinct answers for the standard spin glass order parameter depending on the physical situation: equilibrium or non equilibrium associated with canonical or white (non canonical) initial conditions and density matrices

Neutron and gamma-ray dose-rates from the Little Boy replica

International Nuclear Information System (INIS)

Plassmann, E.A.; Pederson, R.A.

1984-01-01

We report dose-rate information obtained at many locations in the near vicinity of, and at distances out to 0.64 km from, the Little Boy replica while it was operated as a critical assembly. The measurements were made with modified conventional dosimetry instruments that used an Anderson-Braun detector for neutrons and a Geiger-Mueller tube for gamma rays with suitable electronic modules to count particle-induced pulses. Thermoluminescent dosimetry methods provide corroborative data. Our analysis gives estimates of both neutron and gamma-ray relaxation lengths in air for comparison with earlier calculations. We also show the neutron-to-gamma-ray dose ratio as a function of distance from the replica. Current experiments and further data analysis will refine these results. 7 references, 8 figures

Systematic expansion in the order parameter for replica theory of the dynamical glass transition.

Science.gov (United States)

Jacquin, Hugo; Zamponi, Francesco

2013-03-28

It has been shown recently that predictions from mode-coupling theory for the glass transition of hard-spheres become increasingly bad when dimensionality increases, whereas replica theory predicts a correct scaling. Nevertheless if one focuses on the regime around the dynamical transition in three dimensions, mode-coupling results are far more convincing than replica theory predictions. It seems thus necessary to reconcile the two theoretic approaches in order to obtain a theory that interpolates between low-dimensional, mode-coupling results, and "mean-field" results from replica theory. Even though quantitative results for the dynamical transition issued from replica theory are not accurate in low dimensions, two different approximation schemes--small cage expansion and replicated hyper-netted-chain (RHNC)--provide the correct qualitative picture for the transition, namely, a discontinuous jump of a static order parameter from zero to a finite value. The purpose of this work is to develop a systematic expansion around the RHNC result in powers of the static order parameter, and to calculate the first correction in this expansion. Interestingly, this correction involves the static three-body correlations of the liquid. More importantly, we separately demonstrate that higher order terms in the expansion are quantitatively relevant at the transition, and that the usual mode-coupling kernel, involving two-body direct correlation functions of the liquid, cannot be recovered from static computations.

Interface exchange parameters in La{sub 2/3}Ca{sub 1/3}Mn{sub 3}O/La{sub 1/3}Ca{sub 2/3}Mn{sub 3}O bilayers: a Monte Carlo approach

Energy Technology Data Exchange (ETDEWEB)

Restrepo-Parra, E., E-mail: erestrepopa@unal.edu.co [Universidad Nacional de Colombia-Sede Manizales, PCM Computational Applications, Manizales (Colombia); Londoño-Navarro, J. [Universidad Nacional de Colombia-Sede Manizales, PCM Computational Applications, Manizales (Colombia); Restrepo, J. [Grupo de Magnetismo y Simulación. Instituto de Física. Universidad de Antioquia. A.A. 1226, Medellín (Colombia)

2013-10-15

Ferromagnetic/antiferromagnetic (FM/AF) bilayers have been widely studied because they exhibit special phenomena, such as exchange bias and magnetoresistance. These effects are strongly influenced by interface behavior. In this work, a study of hysteresis loops in La{sub 2/3}Ca{sub 1/3}MnO{sub 3}/La{sub 1/3}Ca{sub 2/3}MnO{sub 3} bilayers is presented. Simulations were carried out using the Monte Carlo method combined with the Metropolis algorithm and Heisenberg model. The study was focused on determining the most suitable exchange parameters at the interface by applying the model proposed by Kiwi. This model considers the use of two interface exchange parameters to represent the anisotropy that occurs at the interface because of the contact between two phases (ferromagnetic and antiferromagnetic). These two interface exchange parameters were named J{sub I1} and J{sub I2}. Initially, we assumed J{sub I1} to be equal to J{sub I2} without presenting exchange bias. Then, J{sub I1} and J{sub I2} were assumed to be different. In this configuration, the exchange phenomenon appeared in the hysteresis loops. It was also observed that the exchange bias is strongly dependent on the ratio of J{sub I1} to J{sub I2}. As J{sub I1} increases, the exchange bias decreases slowly and becomes comparable to the effective exchange bias field, assuming that it only depends on ΔJ{sub I}=J{sub I1}−J{sub I2}. - Highlights: • Exchange bias is influenced by the type of interaction ions and exchange parameters. • An interface asymmetric is required for observing the exchange bias phenomenon. • Monte Carlo method allows simulating the exchange bias phenomenon in FM/AF systems.

Biosynthesis of cathodoluminescent zinc oxide replicas using butterfly (Papilio paris) wing scales as templates

International Nuclear Information System (INIS)

Zhang Wang; Zhang Di; Fan Tongxiang; Ding Jian; Gu Jiajun; Guo Qixin; Ogawa, Hiroshi

2009-01-01

Papilio paris butterflies have an iridescent blue color patch on their hind wings which is visible over a wide viewing angle. Optical and scanning electron microscopy observations of scales from the wings show that the blue color scales have very different microstructure to the matt black ones which also populate the wings. Scanning electron micrographs of the blue scales show that their surfaces comprise a regular two-dimensional array of concavities. By contrast the matt black scales have fine, sponge-like structure, between the ridges and the cross ribs in the scales. Using both types of scale as bio-templates, we obtain zinc oxide (ZnO) replicas of the microstructures of the original scales. Room temperature (T = 300 K) cathodoluminescence spectra of these ZnO replicas have also been studied. Both spectra show a similar sharp near-band-edge emission, but have different green emission, which we associate with the different microstructures of the ZnO replicas

Biosynthesis of cathodoluminescent zinc oxide replicas using butterfly (Papilio paris) wing scales as templates

Energy Technology Data Exchange (ETDEWEB)

Zhang Wang [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, 200240, Shanghai (China); Zhang Di [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, 200240, Shanghai (China)], E-mail: zhangdi@sjtu.edu.cn; Fan Tongxiang; Ding Jian; Gu Jiajun [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, 200240, Shanghai (China); Guo Qixin; Ogawa, Hiroshi [Department of Electrical and Electronic Engineering, Saga University, Saga 840-8502 (Japan)

2009-01-01

Papilio paris butterflies have an iridescent blue color patch on their hind wings which is visible over a wide viewing angle. Optical and scanning electron microscopy observations of scales from the wings show that the blue color scales have very different microstructure to the matt black ones which also populate the wings. Scanning electron micrographs of the blue scales show that their surfaces comprise a regular two-dimensional array of concavities. By contrast the matt black scales have fine, sponge-like structure, between the ridges and the cross ribs in the scales. Using both types of scale as bio-templates, we obtain zinc oxide (ZnO) replicas of the microstructures of the original scales. Room temperature (T = 300 K) cathodoluminescence spectra of these ZnO replicas have also been studied. Both spectra show a similar sharp near-band-edge emission, but have different green emission, which we associate with the different microstructures of the ZnO replicas.

Graphic User Interface for Monte Carlo Simulation of Ferromagnetic/Antiferromagnetic Manganite Bilayers

Directory of Open Access Journals (Sweden)

Hector Barco-Ríos

2011-06-01

Full Text Available The manganites have been widely studied because of their important properties as colossal magnetoresistance and exchange bias that are important phenomena used in many technological applications. For this reason, in this work, a study of the exchange bias effect present in La2/3Ca1/3MnO3/La1/3Ca2/3MnO3. This study was carried out by using the Monte Carlo method and the Metropolis Algorithm. In order to make easy this study, a graphic user interface was built alloying a friendly interaction. The interface permits to control the thickness of Ferromagnetic and Antiferromagnetic layer, temperatures the magnetic field, the number of Monte Carlo steps and the exchange parameters. Results obtained reflected the influence of all of these parameters on the exchange bias and coercive fields.

Topological phase transition in the two-dimensional anisotropic Heisenberg model: A study using the Replica Exchange Wang-Landau sampling

Science.gov (United States)

Figueiredo, T. P.; Rocha, J. C. S.; Costa, B. V.

2017-12-01

Although the topological Berezinskii-Kosterlitz-Thouless transition was for the first time described by 40 years ago, it is still a matter of discussion. It has been used to explain several experiments in the most diverse physical systems. In contrast with the ordinary continuous phase transitions the BKT-transition does not break any symmetry. However, in some contexts it can easily be confused with other continuous transitions, in general due to an insufficient data analysis. The two-dimensional XY (or sometimes called planar rotator) spin model is the fruit fly model describing the BKT transition. As demonstrated by Bramwell and Holdsworth (1993) the finite-size effects are more important in two-dimensions than in others due to the logarithmic system size dependence of the properties of the system. Closely related is the anisotropic two dimensional Heisenberg model (AH). Although they have the same Hamiltonian the spin variable in the former has only two degrees of freedom while the AH has three. Many works treat the AH model as undergoing a transition in the same universality class as the XY model. However, its characterization as being in the BKT class of universality deserve some investigation. This paper has two goals. First, we describe an analytical evidence showing that the AH model is in the BKT class of universality. Second, we make an extensive simulation, using the numerical Replica Exchange Wang-Landau method that corroborate our analytical calculations. From our simulation we obtain the BKT transition temperature as TBKT = 0 . 6980(10) by monitoring the susceptibility, the two point correlation function and the helicity modulus. We discuss the misuse of the fourth order Binder's cumulant to locate the transition temperature. The specific heat is shown to have a non-critical behavior as expected in the BKT transition. An analysis of the two point correlation function at low temperature, C(r) ∝r - η(T), shows that the exponent, η, is consistent

Physical replicas and the Bose glass in cold atomic gases

International Nuclear Information System (INIS)

Morrison, S; Kantian, A; Daley, A J; Zoller, P; Katzgraber, H G; Lewenstein, M; Buechler, H P

2008-01-01

We study cold atomic gases in a disorder potential and analyse the correlations between different systems subjected to the same disorder landscape. Such independent copies with the same disorder landscape are known as replicas. While, in general, these are not accessible experimentally in condensed matter systems, they can be realized using standard tools for controlling cold atomic gases in an optical lattice. Of special interest is the overlap function which represents a natural order parameter for disordered systems and is a correlation function between the atoms of two independent replicas with the same disorder. We demonstrate an efficient measurement scheme for the determination of this disorder-induced correlation function. As an application, we focus on the disordered Bose-Hubbard model and determine the overlap function within the perturbation theory and a numerical analysis. We find that the measurement of the overlap function allows for the identification of the Bose-glass phase in certain parameter regimes

Physical replicas and the Bose glass in cold atomic gases

Energy Technology Data Exchange (ETDEWEB)

Morrison, S; Kantian, A; Daley, A J; Zoller, P [Institute for Theoretical Physics, University of Innsbruck, Technikerstr. 25, A-6020 Innsbruck (Austria); Katzgraber, H G [Theoretische Physik, ETH Zurich, CH-8093 Zuerich (Switzerland); Lewenstein, M [ICAO-Institut de Ciencies Fotoniques, Parc Mediterrani de la Tecnologia, E-08860 Castelldefels, Barcelona (Spain); Buechler, H P [Institute for Theoretical Physics III, University of Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany)], E-mail: sarah.morrison@uibk.ac.at

2008-07-15

We study cold atomic gases in a disorder potential and analyse the correlations between different systems subjected to the same disorder landscape. Such independent copies with the same disorder landscape are known as replicas. While, in general, these are not accessible experimentally in condensed matter systems, they can be realized using standard tools for controlling cold atomic gases in an optical lattice. Of special interest is the overlap function which represents a natural order parameter for disordered systems and is a correlation function between the atoms of two independent replicas with the same disorder. We demonstrate an efficient measurement scheme for the determination of this disorder-induced correlation function. As an application, we focus on the disordered Bose-Hubbard model and determine the overlap function within the perturbation theory and a numerical analysis. We find that the measurement of the overlap function allows for the identification of the Bose-glass phase in certain parameter regimes.

Platinum replica electron microscopy: Imaging the cytoskeleton globally and locally.

Science.gov (United States)

Svitkina, Tatyana M

2017-05-01

Structural studies reveal how smaller components of a system work together as a whole. However, combining high resolution of details with full coverage of the whole is challenging. In cell biology, light microscopy can image many cells in their entirety, but at a lower resolution, whereas electron microscopy affords very high resolution, but usually at the expense of the sample size and coverage. Structural analyses of the cytoskeleton are especially demanding, because cytoskeletal networks are unresolvable by light microscopy due to their density and intricacy, whereas their proper preservation is a challenge for electron microscopy. Platinum replica electron microscopy can uniquely bridge the gap between the "comfort zones" of light and electron microscopy by allowing high resolution imaging of the cytoskeleton throughout the entire cell and in many cells in the population. This review describes the principles and applications of platinum replica electron microscopy for studies of the cytoskeleton. Copyright © 2017 Elsevier Ltd. All rights reserved.

Characterization of Nb SRF cavity materials by white light interferometry and replica techniques

Energy Technology Data Exchange (ETDEWEB)

Xu, Chen [Thomas Jefferson National Accelerator Facility, Newport News, VA 23606 (United States); The Applied Science Department, The College of William and Mary, Williamsburg, VA 23185 (United States); Reece, Charles [Thomas Jefferson National Accelerator Facility, Newport News, VA 23606 (United States); Kelley, Michael, E-mail: mkelley@jlab.org [Thomas Jefferson National Accelerator Facility, Newport News, VA 23606 (United States); The Applied Science Department, The College of William and Mary, Williamsburg, VA 23185 (United States)

2013-06-01

Much work has shown that the topography of the interior surface is an important contributor to the performance of Nb superconducting radiofrequency (SRF) accelerator cavities. Micron-scale topography is implicated in non-linear loss mechanisms that limit the useful accelerating gradient range and impact cryogenic cost. Aggressive final chemical treatments in cavity production seek to reliably obtain “smoothest” surfaces with superior performance. Process development suffers because the cavity interior surface cannot be viewed directly without cutting out pieces, rendering the cavities unavailable for further study. Here we explore replica techniques as an alternative, providing imprints of cavity internal surface that can be readily examined. A second matter is the topography measurement technique used. Atomic force microscopy (AFM) has proven successful, but too time intensive for routine use in this application. We therefore introduce white light interferometry (WLI) as an alternative approach. We examined real surfaces and their replicas, using AFM and WLI. We find that the replica/WLI is promising to provide the large majority of the desired information, recognizing that a trade-off is being made between best lateral resolution (AFM) and the opportunity to examine much more surface area (WLI).

Phonon replica dynamics in high quality GaN epilayers and AlGaN/GaN quantum wells

Energy Technology Data Exchange (ETDEWEB)

Alderighi, D.; Vinattieri, A.; Colocci, M. [Ist. Nazionale Fisica della Materia, Firenze (Italy); Dipt. di Fisica and LENS, Firenze (Italy); Bogani, F. [Ist. Nazionale Fisica della Materia, Firenze (Italy); Dipt. di Energetica, Firenze (Italy); Gottardo, S. [Dipt. di Fisica and LENS, Firenze (Italy); Grandjean, N.; Massies, J. [Centre de Recherche sur l' Hetero-Epitaxie et ses Applications, CNRS, Valbonne (France)

2001-01-01

We present an experimental study of the exciton and phonon replica dynamics in high quality GaN epilayers and AlGaN/GaN quantum wells (QW) by means of picosecond time-resolved photoluminescence (PL) measurements. A non-exponential decay is observed both at the zero phonon line (ZPL) and at the n = 1 LO replica. Time-resolved spectra unambiguously assign the replica to the free exciton A recombination. Optical migration effects are detected both in the epilayer and the QWs samples and disappear as the temperature increases up to 60-90 K. Even though the sample quality is comparable to state-of-the-art samples, localization effects dominate the exciton dynamics at low temperature in the studied GaN based structures. (orig.)

Application of carbon extraction replicas in grain-size measurements of high-strength steels using TEM

International Nuclear Information System (INIS)

Poorhaydari, Kioumars; Ivey, Douglas G.

2007-01-01

In this paper, the application of carbon extraction replicas in grain-size measurements is introduced and discussed. Modern high-strength microalloyed steels, used as structural or pipeline materials, have very small grains with substructures. Replicas used in transmission electron microscopes can resolve the grain boundaries and can be used for systematic measurement of grain size in cases where the small size of the grains pushes the resolution of conventional optical microscopes. The grain-size variations obtained from replicas are compared with those obtained from optical and scanning electron microscopy. An emphasis is placed on the importance of using the correct technique for imaging and the optimal magnification. Grain-size measurements are used for estimation of grain-boundary strengthening contribution to yield strength. The variation in grain size is also correlated with hardness in the base metal of several microalloyed steels, as well as the fine-grained heat-affected zone of a weld structure with several heat inputs

Spin model for nontrivial types of magnetic order in inverse-perovskite antiferromagnets

Science.gov (United States)

Mochizuki, Masahito; Kobayashi, Masaya; Okabe, Reoya; Yamamoto, Daisuke

2018-02-01

Nontrivial magnetic orders in the inverse-perovskite manganese nitrides are theoretically studied by constructing a classical spin model describing the magnetic anisotropy and frustrated exchange interactions inherent in specific crystal and electronic structures of these materials. With a replica-exchange Monte Carlo technique, a theoretical analysis of this model reproduces the experimentally observed triangular Γ5 g and Γ4 g spin-ordered patterns and the systematic evolution of magnetic orders. Our Rapid Communication solves a 40-year-old problem of nontrivial magnetism for the inverse-perovskite manganese nitrides and provides a firm basis for clarifying the magnetism-driven negative thermal expansion phenomenon discovered in this class of materials.

Dynamical self-arrest in symmetric and asymmetric diblock copolymer melts using a replica approach within a local theory.

Science.gov (United States)

Wu, Sangwook

2009-03-01

We investigate dynamical self-arrest in a diblock copolymer melt using a replica approach within a self-consistent local method based on dynamical mean-field theory (DMFT). The local replica approach effectively predicts (chiN)_{A} for dynamical self-arrest in a block copolymer melt for symmetric and asymmetric cases. We discuss the competition of the cubic and quartic interactions in the Landau free energy for a block copolymer melt in stabilizing a glassy state depending on the chain length. Our local replica theory provides a universal value for the dynamical self-arrest in block copolymer melts with (chiN)_{A} approximately 10.5+64N;{-3/10} for the symmetric case.

Monte Carlo simulations of adult and pediatric computed tomography exams: Validation studies of organ doses with physical phantoms

International Nuclear Information System (INIS)

Long, Daniel J.; Lee, Choonsik; Tien, Christopher; Fisher, Ryan; Hoerner, Matthew R.; Hintenlang, David; Bolch, Wesley E.

2013-01-01

Purpose: To validate the accuracy of a Monte Carlo source model of the Siemens SOMATOM Sensation 16 CT scanner using organ doses measured in physical anthropomorphic phantoms. Methods: The x-ray output of the Siemens SOMATOM Sensation 16 multidetector CT scanner was simulated within the Monte Carlo radiation transport code, MCNPX version 2.6. The resulting source model was able to perform various simulated axial and helical computed tomographic (CT) scans of varying scan parameters, including beam energy, filtration, pitch, and beam collimation. Two custom-built anthropomorphic phantoms were used to take dose measurements on the CT scanner: an adult male and a 9-month-old. The adult male is a physical replica of University of Florida reference adult male hybrid computational phantom, while the 9-month-old is a replica of University of Florida Series B 9-month-old voxel computational phantom. Each phantom underwent a series of axial and helical CT scans, during which organ doses were measured using fiber-optic coupled plastic scintillator dosimeters developed at University of Florida. The physical setup was reproduced and simulated in MCNPX using the CT source model and the computational phantoms upon which the anthropomorphic phantoms were constructed. Average organ doses were then calculated based upon these MCNPX results. Results: For all CT scans, good agreement was seen between measured and simulated organ doses. For the adult male, the percent differences were within 16% for axial scans, and within 18% for helical scans. For the 9-month-old, the percent differences were all within 15% for both the axial and helical scans. These results are comparable to previously published validation studies using GE scanners and commercially available anthropomorphic phantoms. Conclusions: Overall results of this study show that the Monte Carlo source model can be used to accurately and reliably calculate organ doses for patients undergoing a variety of axial or helical CT

Replica scaling studies of hard missile impacts on reinforced concrete

International Nuclear Information System (INIS)

Barr, P.; Carter, P.G.; Howe, W.D.; Neilson, A.J.

1982-01-01

Missile and target combinations at three different liners scales have been used in an experimental assessment of the applicability of replica scaling to the dynamic behaviour of reinforced concrete structures impacted by rigid missiles. Experimental results are presented for models with relative linear scales of 1, 0.37 and 0.12. (orig.) [de

Generalized ensemble method applied to study systems with strong first order transitions

Science.gov (United States)

Małolepsza, E.; Kim, J.; Keyes, T.

2015-09-01

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub [1], where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM). This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. The method is illustrated in a study of the very strong solid/liquid transition in water.

Effect of roughness and material strength on the mechanical properties of fracture replicas

International Nuclear Information System (INIS)

Wibowo, J.; Amadei, B.; Sture, S.

1995-08-01

This report presents the results of 11 rotary shear tests conducted on replicas of three hollow cylinders of natural fractures with JRC values of 7.7, 9.4 and 12.0. The JRC values were determined from the results of laser profilometer measurements. The replicas were created from gypsum cement. By varying the water-to-gypsum cement ratio from 30 to 45%, fracture replicas with different values of compressive strength (JCS) were created. The rotary shear experiments were performed under constant normal (nominal) stresses ranging between 0.2 and 1.6 MPa. In this report, the shear test results are compared with predictions using Barton's empirical peak shear strength equation. observations during the experiments indicate that only certain parts of the fracture profiles influence fracture shear strength and dilatancy. Under relatively low applied normal stresses, the JCS does not seem to have a significant effect on shear behavior. As an alternative, a new procedure for predicting the shear behavior of fractures was developed. The approach is based on basic fracture properties such as fracture surface profile data and the compressive strength, modulus of elasticity, and Poisson's ratio of the fracture walls. Comparison between predictions and actual shear test results shows that the alternative procedure is a reliable method

Replica field theory for a polymer in random media

International Nuclear Information System (INIS)

Goldschmidt, Yadin Y.

2000-01-01

In this paper we revisit the problem of a (non-self-avoiding) polymer chain in a random medium which was previously investigated by Edwards and Muthukumar (EM) [J. Chem. Phys. 89, 2435 (1988)]. As noticed by Cates and Ball (CB) [J. Phys. (France) 49, 2009 (1988)] there is a discrepancy between the predictions of the replica calculation of EM and the expectation that in an infinite medium the quenched and annealed results should coincide (for a chain that is free to move) and a long polymer should always collapse. CB argued that only in a finite volume one might see a ''localization transition'' (or crossover) from a stretched to a collapsed chain in three spatial dimensions. Here we carry out the replica calculation in the presence of an additional confining harmonic potential that mimics the effect of a finite volume. Using a variational scheme with five variational parameters we derive analytically for d -1/(4-d) ∼(g ln V) -1/(4-d) , where R is the radius of gyration, g is the strength of the disorder, μ is the spring constant associated with the confining potential, and V is the associated effective volume of the system. Thus the EM result is recovered with their constant replaced by ln V as argued by CB. We see that in the strict infinite volume limit the polymer always collapses, but for finite volume a transition from a stretched to a collapsed form might be observed as a function of the strength of the disorder. For d V ' ∼exp(g 2/(2-d) L (4-d)/(2-d) ) the annealed results are recovered and R∼(Lg) 1/(d-2) , where L is the length of the polymer. Hence the polymer also collapses in the large L limit. The one-step replica symmetry breaking solution is crucial for obtaining the above results. (c) 2000 The American Physical Society

Is Monte Carlo embarrassingly parallel?

Energy Technology Data Exchange (ETDEWEB)

Hoogenboom, J. E. [Delft Univ. of Technology, Mekelweg 15, 2629 JB Delft (Netherlands); Delft Nuclear Consultancy, IJsselzoom 2, 2902 LB Capelle aan den IJssel (Netherlands)

2012-07-01

Monte Carlo is often stated as being embarrassingly parallel. However, running a Monte Carlo calculation, especially a reactor criticality calculation, in parallel using tens of processors shows a serious limitation in speedup and the execution time may even increase beyond a certain number of processors. In this paper the main causes of the loss of efficiency when using many processors are analyzed using a simple Monte Carlo program for criticality. The basic mechanism for parallel execution is MPI. One of the bottlenecks turn out to be the rendez-vous points in the parallel calculation used for synchronization and exchange of data between processors. This happens at least at the end of each cycle for fission source generation in order to collect the full fission source distribution for the next cycle and to estimate the effective multiplication factor, which is not only part of the requested results, but also input to the next cycle for population control. Basic improvements to overcome this limitation are suggested and tested. Also other time losses in the parallel calculation are identified. Moreover, the threading mechanism, which allows the parallel execution of tasks based on shared memory using OpenMP, is analyzed in detail. Recommendations are given to get the maximum efficiency out of a parallel Monte Carlo calculation. (authors)

Is Monte Carlo embarrassingly parallel?

International Nuclear Information System (INIS)

Hoogenboom, J. E.

2012-01-01

Monte Carlo is often stated as being embarrassingly parallel. However, running a Monte Carlo calculation, especially a reactor criticality calculation, in parallel using tens of processors shows a serious limitation in speedup and the execution time may even increase beyond a certain number of processors. In this paper the main causes of the loss of efficiency when using many processors are analyzed using a simple Monte Carlo program for criticality. The basic mechanism for parallel execution is MPI. One of the bottlenecks turn out to be the rendez-vous points in the parallel calculation used for synchronization and exchange of data between processors. This happens at least at the end of each cycle for fission source generation in order to collect the full fission source distribution for the next cycle and to estimate the effective multiplication factor, which is not only part of the requested results, but also input to the next cycle for population control. Basic improvements to overcome this limitation are suggested and tested. Also other time losses in the parallel calculation are identified. Moreover, the threading mechanism, which allows the parallel execution of tasks based on shared memory using OpenMP, is analyzed in detail. Recommendations are given to get the maximum efficiency out of a parallel Monte Carlo calculation. (authors)

Stability and replica symmetry in the ising spin glass: a toy model

International Nuclear Information System (INIS)

De Dominicis, C.; Mottishaw, P.

1986-01-01

Searching for possible replica symmetric solutions in an Ising spin glass (in the tree approximation) we investigate a toy model whose bond distribution has two non vanishing cumulants (instead of one only as in a gaussian distribution)

Tunable hydrodynamic characteristics in microchannels with biomimetic superhydrophobic (lotus leaf replica) walls.

Science.gov (United States)

Dey, Ranabir; Raj M, Kiran; Bhandaru, Nandini; Mukherjee, Rabibrata; Chakraborty, Suman

2014-05-21

The present work comprehensively addresses the hydrodynamic characteristics through microchannels with lotus leaf replica (exhibiting low adhesion and superhydrophobic properties) walls. The lotus leaf replica is fabricated following an efficient, two-step, soft-molding process and is then integrated with rectangular microchannels. The inherent biomimetic, superhydrophobic surface-liquid interfacial hydrodynamics, and the consequential bulk flow characteristics, are critically analyzed by the micro-particle image velocimetry technique. It is observed that the lotus leaf replica mediated microscale hydrodynamics comprise of two distinct flow regimes even within the low Reynolds number paradigm, unlike the commonly perceived solely apparent slip-stick dominated flows over superhydrophobic surfaces. While the first flow regime is characterized by an apparent slip-stick flow culminating in an enhanced bulk throughput rate, the second flow regime exhibits a complete breakdown of the aforementioned laminar and uni-axial flow model, leading to a predominantly no-slip flow. Interestingly, the critical flow condition dictating the transition between the two hydrodynamic regimes is intrinsically dependent on the micro-confinement effect. In this regard, an energetically consistent theoretical model is also proposed to predict the alterations in the critical flow condition with varying microchannel configurations, by addressing the underlying biomimetic surface-liquid interfacial conditions. Hence, the present research endeavour provides a new design-guiding paradigm for developing multi-functional microfluidic devices involving biomimetic, superhydrophobic surfaces, by judicious exploitation of the tunable hydrodynamic characteristics in the two regimes.

Localization-Free Detection of Replica Node Attacks in Wireless Sensor Networks Using Similarity Estimation with Group Deployment Knowledge

Directory of Open Access Journals (Sweden)

Chao Ding

2017-01-01

Full Text Available Due to the unattended nature and poor security guarantee of the wireless sensor networks (WSNs, adversaries can easily make replicas of compromised nodes, and place them throughout the network to launch various types of attacks. Such an attack is dangerous because it enables the adversaries to control large numbers of nodes and extend the damage of attacks to most of the network with quite limited cost. To stop the node replica attack, we propose a location similarity-based detection scheme using deployment knowledge. Compared with prior solutions, our scheme provides extra functionalities that prevent replicas from generating false location claims without deploying resource-consuming localization techniques on the resource-constraint sensor nodes. We evaluate the security performance of our proposal under different attack strategies through heuristic analysis, and show that our scheme achieves secure and robust replica detection by increasing the cost of node replication. Additionally, we evaluate the impact of network environment on the proposed scheme through theoretic analysis and simulation experiments, and indicate that our scheme achieves effectiveness and efficiency with substantially lower communication, computational, and storage overhead than prior works under different situations and attack strategies.

Evaluation of generalized degrees of freedom for sparse estimation by replica method

Science.gov (United States)

Sakata, A.

2016-12-01

We develop a method to evaluate the generalized degrees of freedom (GDF) for linear regression with sparse regularization. The GDF is a key factor in model selection, and thus its evaluation is useful in many modelling applications. An analytical expression for the GDF is derived using the replica method in the large-system-size limit with random Gaussian predictors. The resulting formula has a universal form that is independent of the type of regularization, providing us with a simple interpretation. Within the framework of replica symmetric (RS) analysis, GDF has a physical meaning as the effective fraction of non-zero components. The validity of our method in the RS phase is supported by the consistency of our results with previous mathematical results. The analytical results in the RS phase are calculated numerically using the belief propagation algorithm.

Critical phenomena in Ising-type thin films by Monte Carlo study

International Nuclear Information System (INIS)

Masrour, R.; Jabar, A.; Benyoussef, A.; Hamedoun, M.

2016-01-01

The magnetic properties of ferrimagnetic spin-2 and 3/2 Ising-typed thin films are studied by Monte Carlo simulation. The critical temperature is obtained for different values of thickness of the thin film and for different exchange interactions. The total magnetization has been determined for different values of exchange interactions in surface and in bulk and different temperatures. The magnetic hysteresis cycle is obtained for different values of exchange interactions ferro and antiferromagnetic in the surface and in the bulk and for different values of temperatures for a fixed size of the film thickness. The coercive field increase with increasing the film thickness. - Highlights: • The magnetic properties of thin films are studied by Monte Carlo simulation. • The critical temperature is obtained for different values of thickness of thin film. • The magnetic hysteresis cycle is obtained in the surface and in the bulk. • The coercive field increase with increasing the thin film thickness.

Critical phenomena in Ising-type thin films by Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63, 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2016-04-01

The magnetic properties of ferrimagnetic spin-2 and 3/2 Ising-typed thin films are studied by Monte Carlo simulation. The critical temperature is obtained for different values of thickness of the thin film and for different exchange interactions. The total magnetization has been determined for different values of exchange interactions in surface and in bulk and different temperatures. The magnetic hysteresis cycle is obtained for different values of exchange interactions ferro and antiferromagnetic in the surface and in the bulk and for different values of temperatures for a fixed size of the film thickness. The coercive field increase with increasing the film thickness. - Highlights: • The magnetic properties of thin films are studied by Monte Carlo simulation. • The critical temperature is obtained for different values of thickness of thin film. • The magnetic hysteresis cycle is obtained in the surface and in the bulk. • The coercive field increase with increasing the thin film thickness.

Neutron and gamma dose and spectra measurements on the Little Boy replica

International Nuclear Information System (INIS)

Hoots, S.; Wadsworth, D.

1984-01-01

The radiation-measurement team of the Weapons Engineering Division at Lawrence Livermore National Laboratory (LLNL) measured neutron and gamma dose and spectra on the Little Boy replica at Los Alamos National Laboratory (LANL) in April 1983. This assembly is a replica of the gun-type atomic bomb exploded over Hiroshima in 1945. These measurements support the National Academy of Sciences Program to reassess the radiation doses due to atomic bomb explosions in Japan. Specifically, the following types of information were important: neutron spectra as a function of geometry, gamma to neutron dose ratios out to 1.5 km, and neutron attenuation in the atmosphere. We measured neutron and gamma dose/fission from close-in to a kilometer out, and neutron and gamma spectra at 90 and 30 0 close-in. This paper describes these measurements and the results. 12 references, 13 figures, 5 tables

Influence of time dependent longitudinal magnetic fields on the cooling process, exchange bias and magnetization reversal mechanism in FM core/AFM shell nanoparticles: a Monte Carlo study.

Science.gov (United States)

Yüksel, Yusuf; Akıncı, Ümit

2016-12-07

Using Monte Carlo simulations, we have investigated the dynamic phase transition properties of magnetic nanoparticles with ferromagnetic core coated by an antiferromagnetic shell structure. Effects of field amplitude and frequency on the thermal dependence of magnetizations, magnetization reversal mechanisms during hysteresis cycles, as well as on the exchange bias and coercive fields have been examined, and the feasibility of applying dynamic magnetic fields on the particle have been discussed for technological and biomedical purposes.

Número de replicações de inquéritos dietéticos para estimativa da ingestão de nutrientes em gestantes brasileiras

Directory of Open Access Journals (Sweden)

Daniela Saes Sartorelli

2014-12-01

Full Text Available Objetivos: determinar o número de replicações de inquéritos dietéticos necessários para estimar a ingestão usual de nutrientes e em categorias de consumo de gestantes no Brasil. Métodos: estudo prospectivo conduzido entre 82 gestantes, no qual as informações sobre energia e 18 nutrientes foram obtidas em três inquéritos recordatórios de 24 horas, sendo um em cada trimestre gestacional. Empregaram-se diferentes fórmulas para o cálculo do número de replicações do método necessárias para classificar as gestantes em categorias de ingestão, que considera a razão das variâncias intrapessoal/interpessoal, e para a estimativa da ingestão usual, baseado na variância intrapessoal. Resultados: para classificar as gestantes em categorias são necessárias entre 11 e 51 replicações do método, considerando-se coeficiente de correlação de 0,9. Admitindo coeficiente de correlação de 0,7, o número de replicações do método variou entre quatro e 19. Para a estimativa da ingestão usual são necessárias entre duas e 33 replicações, admitindo-se um erro de 10%. Considerando-se um erro de 20%, são necessárias entre uma e sete replicações de inquéritos dietéticos. Conclusões: é necessário um elevado número de replicações de inquéritos dietéticos na estimativa da ingestão de nutrientes na gestação e o emprego de um número reduzido de replicações poderá atenuar as associações entre a dieta e desfechos de saúde maternos e fetais.

Hydrogen storage enhanced in Li-doped carbon replica of zeolites: a possible route to achieve fuel cell demand.

Science.gov (United States)

Roussel, Thomas; Bichara, Christophe; Gubbins, Keith E; Pellenq, Roland J-M

2009-05-07

We first report the atomistic grand canonical Monte Carlo simulations of the synthesis of two realistic ordered microporous carbon replica in two siliceous forms of faujasite zeolite (cubic Y-FAU and hexagonal EMT). Atomistic simulations of hydrogen adsorption isotherms in these two carbon structures and their Li-doped composites were carried out to determine their storage capacities at 77 and 298 K. We found that these new forms of carbon solids and their Li-doped versions show very attractive hydrogen storage capacities at 77 and 298 K, respectively. However, for a filling pressure of 300 bars and at room temperature, bare carbons do not show advantageous performances compared to a classical gas cylinder despite of their crystalline micropore network. In comparison, Li-doped nanostructures provide reversible gravimetric and volumetric hydrogen storage capacities twice larger (3.75 wt % and 33.7 kg/m(3)). The extreme lattice stiffness of their skeleton will prevent them from collapsing under large external applied pressure, an interesting skill compared to bundle of carbon nanotubes, and metal organic frameworks (MOFs). These new ordered composites are thus very promising materials for hydrogen storage issues by contrast with MOFs.

Proactive replica checking to assure reliability of data in cloud storage with minimum replication

Science.gov (United States)

Murarka, Damini; Maheswari, G. Uma

2017-11-01

The two major issues for cloud storage systems are data reliability and storage costs. For data reliability protection, multi-replica replication strategy which is used mostly in current clouds acquires huge storage consumption, leading to a large storage cost for applications within the loud specifically. This paper presents a cost-efficient data reliability mechanism named PRCR to cut back the cloud storage consumption. PRCR ensures data reliability of large cloud information with the replication that might conjointly function as a price effective benchmark for replication. The duplication shows that when resembled to the standard three-replica approach, PRCR will scale back to consume only a simple fraction of the cloud storage from one-third of the storage, thence considerably minimizing the cloud storage price.

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations.

Science.gov (United States)

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-14

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

Monte-Carlo validation of secondary sodium activation in a pool-type LMFBR

International Nuclear Information System (INIS)

Plamiotti, G.; Rado, V.; Salvatores, M.

1980-09-01

The secondary sodium activation in a pool-type LMFBR is the main parameter to be accurately evaluated in the shield design. In the present work a complete two dimensional description of the system, including core, shielding and sodium up to Heat Exchangers, is coupled to local Heat Exchanger Monte-Carlo calculations. This refined calculation is used to deduce a simplified method to take into account the coupling of radial propagation in the Heat Exchanger and its finite cylindrical structure

Intensive measurements of gas, water, and energy exchange between vegetation and troposphere during the MONTES Campaign in a vegetation gradient from short semi-desertic shrublands to tall wet temperate forests in the NW Mediterranean basin

Science.gov (United States)

MONTES (“Woodlands”) was a multidisciplinary international field campaign aimed at measuring energy, water and especially gas exchange between vegetation and atmosphere in a gradient from short semi-desertic shrublands to tall wet temperate forests in NE Spain in the North Wester...

Intensive measurements of gas, water, and energy exchange between vegetation and troposhere during the MONTES campaign in a vegetation gradient from short semi-desertic shrublands to tall wet temperate forests in the NW Mediterranean Basin

NARCIS (Netherlands)

Penuelas, J.; Guenther, A.; Rapparini, F.; Llusia, J.; Vilà-Guerau De Arellano, J.

2013-01-01

MONTES (“Woodlands”) was a multidisciplinary international field campaign aimed at measuring energy, water and especially gas exchange between vegetation and atmosphere in a gradient from short semi-desertic shrublands to tall wet temperate forests in NE Spain in the North Western Mediterranean

Effects of force fields on the conformational and dynamic properties of amyloid β(1-40) dimer explored by replica exchange molecular dynamics simulations.

Science.gov (United States)

Watts, Charles R; Gregory, Andrew; Frisbie, Cole; Lovas, Sándor

2018-03-01

The conformational space and structural ensembles of amyloid beta (Aβ) peptides and their oligomers in solution are inherently disordered and proven to be challenging to study. Optimum force field selection for molecular dynamics (MD) simulations and the biophysical relevance of results are still unknown. We compared the conformational space of the Aβ(1-40) dimers by 300 ns replica exchange MD simulations at physiological temperature (310 K) using: the AMBER-ff99sb-ILDN, AMBER-ff99sb*-ILDN, AMBER-ff99sb-NMR, and CHARMM22* force fields. Statistical comparisons of simulation results to experimental data and previously published simulations utilizing the CHARMM22* and CHARMM36 force fields were performed. All force fields yield sampled ensembles of conformations with collision cross sectional areas for the dimer that are statistically significantly larger than experimental results. All force fields, with the exception of AMBER-ff99sb-ILDN (8.8 ± 6.4%) and CHARMM36 (2.7 ± 4.2%), tend to overestimate the α-helical content compared to experimental CD (5.3 ± 5.2%). Using the AMBER-ff99sb-NMR force field resulted in the greatest degree of variance (41.3 ± 12.9%). Except for the AMBER-ff99sb-NMR force field, the others tended to under estimate the expected amount of β-sheet and over estimate the amount of turn/bend/random coil conformations. All force fields, with the exception AMBER-ff99sb-NMR, reproduce a theoretically expected β-sheet-turn-β-sheet conformational motif, however, only the CHARMM22* and CHARMM36 force fields yield results compatible with collapse of the central and C-terminal hydrophobic cores from residues 17-21 and 30-36. Although analyses of essential subspace sampling showed only minor variations between force fields, secondary structures of lowest energy conformers are different. © 2017 Wiley Periodicals, Inc.

Replica Approach for Minimal Investment Risk with Cost

Science.gov (United States)

Shinzato, Takashi

2018-06-01

In the present work, the optimal portfolio minimizing the investment risk with cost is discussed analytically, where an objective function is constructed in terms of two negative aspects of investment, the risk and cost. We note the mathematical similarity between the Hamiltonian in the mean-variance model and the Hamiltonians in the Hopfield model and the Sherrington-Kirkpatrick model, show that we can analyze this portfolio optimization problem by using replica analysis, and derive the minimal investment risk with cost and the investment concentration of the optimal portfolio. Furthermore, we validate our proposed method through numerical simulations.

Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Roussel, T

2007-05-15

Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO{sub 4}-5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)

Monte Carlo Simulations of Phosphate Polyhedron Connectivity in Glasses

Energy Technology Data Exchange (ETDEWEB)

ALAM,TODD M.

1999-12-21

Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

Fabrication of micropillar substrates using replicas of alpha-particle irradiated and chemically etched PADC films

International Nuclear Information System (INIS)

Ng, C.K.M.; Chong, E.Y.W.; Roy, V.A.L.; Cheung, K.M.C.; Yeung, K.W.K.; Yu, K.N.

2012-01-01

We proposed a simple method to fabricate micropillar substrates. Polyallyldiglycol carbonate (PADC) films were irradiated by alpha particles and then chemically etched to form a cast with micron-scale spherical pores. A polydimethylsiloxane (PDMS) replica of this PADC film gave a micropillar substrate with micron-scale spherical pillars. HeLa cells cultured on such a micropillar substrate had significantly larger percentage of cells entering S-phase, attached cell numbers and cell spreading areas. - Highlights: ► We proposed a simple method to fabricate micropillar substrates. ► Polyallyldiglycol carbonate films were irradiated and etched to form casts. ► Polydimethylsiloxane replica then formed the micropillar substrates. ► Attachment and proliferation of HeLa cells were enhanced on these substrates.

Axial displacement of abutments into implants and implant replicas, with the tapered cone-screw internal connection, as a function of tightening torque.

Science.gov (United States)

Dailey, Bruno; Jordan, Laurence; Blind, Olivier; Tavernier, Bruno

2009-01-01

The passive fit of a superstructure on implant abutments is essential to success. One source of error when using a tapered cone-screw internal connection may be the difference between the tightening torque level applied to the abutments by the laboratory technician compared to that applied by the treating clinician. The purpose of this study was to measure the axial displacement of tapered cone-screw abutments into implants and their replicas as a function of the tightening torque level. Twenty tapered cone-screw abutments were selected. Two groups were created: 10 abutments were secured into 10 implants, and 10 abutments were secured into 10 corresponding implant replicas. Each abutment was tightened in increasing increments of 5 Ncm, from 0 Ncm to 45 Ncm, with a torque controller. The length of each sample was measured repeatedly with an Electronic Digital Micrometer. The mean axial displacement for the implant group and the replica group was calculated. The data were analyzed by the Mann-Whitney and Spearman tests. For both groups, there was always an axial displacement of the abutment upon each incremental application of torque. The mean axial displacement values varied between 7 and 12 microm for the implant group and between 6 and 21 microm for the replica group at each 5-Ncm increment. From 0 to 45 Ncm, the total mean axial displacement values were 89 microm for the implant group and 122 microm for the replica group. There was a continuous axial displacement of the abutments into implants and implant replicas when the applied torque was raised from 0 to 45 Ncm. Torque applied above the level recommended by the manufacturer increased the difference in displacement between the two groups.

How could the replica method improve accuracy of performance assessment of channel coding?

Energy Technology Data Exchange (ETDEWEB)

Kabashima, Yoshiyuki [Department of Computational Intelligence and Systems Science, Tokyo Institute of technology, Yokohama 226-8502 (Japan)], E-mail: kaba@dis.titech.ac.jp

2009-12-01

We explore the relation between the techniques of statistical mechanics and information theory for assessing the performance of channel coding. We base our study on a framework developed by Gallager in IEEE Trans. Inform. Theory IT-11, 3 (1965), where the minimum decoding error probability is upper-bounded by an average of a generalized Chernoff's bound over a code ensemble. We show that the resulting bound in the framework can be directly assessed by the replica method, which has been developed in statistical mechanics of disordered systems, whereas in Gallager's original methodology further replacement by another bound utilizing Jensen's inequality is necessary. Our approach associates a seemingly ad hoc restriction with respect to an adjustable parameter for optimizing the bound with a phase transition between two replica symmetric solutions, and can improve the accuracy of performance assessments of general code ensembles including low density parity check codes, although its mathematical justification is still open.

Replica sizing strategy for aortic valve replacement improves haemodynamic outcome of the epic supra valve.

Science.gov (United States)

Gonzalez-Lopez, David; Faerber, Gloria; Diab, Mahmoud; Amorim, Paulo; Zeynalov, Natig; Doenst, Torsten

2017-10-01

Current sizing strategies suggest valve selection based on annulus diameter despite supra-annular placement of biological prostheses potentially allowing placement of a larger size. We assessed the frequency of selecting a larger prosthesis if prosthesis size was selected using a replica (upsizing) and evaluated its impact on haemodynamics. We analysed all discharge echocardiograms between June 2012 and June 2014, where a replica sizer was used for isolated aortic valve replacement (Epic Supra: 266 patients, Trifecta: 49 patients). Upsizing was possible in 71% of the Epic Supra valves (by 1 size: 168, by 2 sizes: 20) and in 59% of the Trifectas (by 1 size: 26, by 2 sizes: 3). Patients for whom upsizing was possible had the lowest pressure gradients within their annulus size groups. The difference was significant in annulus diameters of 21-22 or 25-26 mm (Epic Supra) and 23-24 mm (Trifecta). Trifecta gradients were the lowest. However, the ability to upsize the Epic Supra by 2 sizes eliminated the differences between Epic Supra and Trifecta. Upsizing did not cause intraoperative complications. Using replica sizers for aortic prosthesis size selection allows the implantation of bigger prostheses than recommended in most cases and reduces postoperative gradients, specifically for Epic Supra. © The Author 2017. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator

Science.gov (United States)

Suh, Donghyuk; Radak, Brian K.; Chipot, Christophe; Roux, Benoît

2018-01-01

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a "boosting phase," via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield

Inferring predator behavior from attack rates on prey-replicas that differ in conspicuousness.

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Yoel E Stuart

Full Text Available Behavioral ecologists and evolutionary biologists have long studied how predators respond to prey items novel in color and pattern. Because a predatory response is influenced by both the predator's ability to detect the prey and a post-detection behavioral response, variation among prey types in conspicuousness may confound inference about post-prey-detection predator behavior. That is, a relatively high attack rate on a given prey type may result primarily from enhanced conspicuousness and not predators' direct preference for that prey. Few studies, however, account for such variation in conspicuousness. In a field experiment, we measured predation rates on clay replicas of two aposematic forms of the poison dart frog Dendrobates pumilio, one novel and one familiar, and two cryptic controls. To ask whether predators prefer or avoid a novel aposematic prey form independently of conspicuousness differences among replicas, we first modeled the visual system of a typical avian predator. Then, we used this model to estimate replica contrast against a leaf litter background to test whether variation in contrast alone could explain variation in predator attack rate. We found that absolute predation rates did not differ among color forms. Predation rates relative to conspicuousness did, however, deviate significantly from expectation, suggesting that predators do make post-detection decisions to avoid or attack a given prey type. The direction of this deviation from expectation, though, depended on assumptions we made about how avian predators discriminate objects from the visual background. Our results show that it is important to account for prey conspicuousness when investigating predator behavior and also that existing models of predator visual systems need to be refined.

Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Roussel, T

2007-05-15

Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO{sub 4}-5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)

Fabrication of micropillar substrates using replicas of alpha-particle irradiated and chemically etched PADC films

Energy Technology Data Exchange (ETDEWEB)

Ng, C.K.M. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon Tong (Hong Kong); Chong, E.Y.W. [Department of Orthopaedics and Traumatology, University of Hong Kong (Hong Kong); Roy, V.A.L. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon Tong (Hong Kong); Cheung, K.M.C.; Yeung, K.W.K. [Department of Orthopaedics and Traumatology, University of Hong Kong (Hong Kong); Yu, K.N., E-mail: appetery@cityu.edu.hk [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon Tong (Hong Kong)

2012-07-15

We proposed a simple method to fabricate micropillar substrates. Polyallyldiglycol carbonate (PADC) films were irradiated by alpha particles and then chemically etched to form a cast with micron-scale spherical pores. A polydimethylsiloxane (PDMS) replica of this PADC film gave a micropillar substrate with micron-scale spherical pillars. HeLa cells cultured on such a micropillar substrate had significantly larger percentage of cells entering S-phase, attached cell numbers and cell spreading areas. - Highlights: Black-Right-Pointing-Pointer We proposed a simple method to fabricate micropillar substrates. Black-Right-Pointing-Pointer Polyallyldiglycol carbonate films were irradiated and etched to form casts. Black-Right-Pointing-Pointer Polydimethylsiloxane replica then formed the micropillar substrates. Black-Right-Pointing-Pointer Attachment and proliferation of HeLa cells were enhanced on these substrates.

Monte Carlo codes and Monte Carlo simulator program

International Nuclear Information System (INIS)

Higuchi, Kenji; Asai, Kiyoshi; Suganuma, Masayuki.

1990-03-01

Four typical Monte Carlo codes KENO-IV, MORSE, MCNP and VIM have been vectorized on VP-100 at Computing Center, JAERI. The problems in vector processing of Monte Carlo codes on vector processors have become clear through the work. As the result, it is recognized that these are difficulties to obtain good performance in vector processing of Monte Carlo codes. A Monte Carlo computing machine, which processes the Monte Carlo codes with high performances is being developed at our Computing Center since 1987. The concept of Monte Carlo computing machine and its performance have been investigated and estimated by using a software simulator. In this report the problems in vectorization of Monte Carlo codes, Monte Carlo pipelines proposed to mitigate these difficulties and the results of the performance estimation of the Monte Carlo computing machine by the simulator are described. (author)

Replica Analysis for Portfolio Optimization with Single-Factor Model

Science.gov (United States)

Shinzato, Takashi

2017-06-01

In this paper, we use replica analysis to investigate the influence of correlation among the return rates of assets on the solution of the portfolio optimization problem. We consider the behavior of an optimal solution for the case where the return rate is described with a single-factor model and compare the findings obtained from our proposed methods with correlated return rates with those obtained with independent return rates. We then analytically assess the increase in the investment risk when correlation is included. Furthermore, we also compare our approach with analytical procedures for minimizing the investment risk from operations research.

Impact of Channel Estimation Errors on Multiuser Detection via the Replica Method

Directory of Open Access Journals (Sweden)

Li Husheng

2005-01-01

Full Text Available For practical wireless DS-CDMA systems, channel estimation is imperfect due to noise and interference. In this paper, the impact of channel estimation errors on multiuser detection (MUD is analyzed under the framework of the replica method. System performance is obtained in the large system limit for optimal MUD, linear MUD, and turbo MUD, and is validated by numerical results for finite systems.

Three-Dimensional Interpretation of Sculptural Heritage with Digital and Tangible 3D Printed Replicas

Science.gov (United States)

Saorin, José Luis; Carbonell-Carrera, Carlos; Cantero, Jorge de la Torre; Meier, Cecile; Aleman, Drago Diaz

2017-01-01

Spatial interpretation features as a skill to acquire in the educational curricula. The visualization and interpretation of three-dimensional objects in tactile devices and the possibility of digital manufacturing with 3D printers, offers an opportunity to include replicas of sculptures in teaching and, thus, facilitate the 3D interpretation of…

PHYSICAL DISABILITY, STIGMA, AND PHYSICAL ACTIVITY IN CHILDREN: A REPLICA STUDY

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Markus GEBHARDT

2016-04-01

Full Text Available Introduction: Stereotypes can be reduced through positive descriptions. A stigma that able-bodied adults have towards children with physical disability can be reduced when the child is portrayed as being active. The study found out that a sporty active child, who uses a wheelchair, is perceived as more competent than the sporty active able-bodied child. Objective: This study is a replica study to support the hypotheses and to examine the stereotypes of able-bodied adults towards children with and without (physical disabilities. Methods: This study presents two experimental replica studies using a 2 (physical activity x 2 (sporty activities. The dependent variables were the perception of competencies and warmth according to Stereotype Content Model (SCM. Study 1 is an online experiment with 355 students of the Open University of Hagen. Study 2 surveys 1176 participants (from Munich and Graz with a paper-pencil-questionnaire. Results: The significant interaction effect was not supported by our studies. The sporty able-bodied child was rated higher in competences than the sporty child, who use a wheelchair. Sporting activity only reduces the stigma towards children with a physical disability slightly. Conclusion: The stigma towards children with physical disability can be reduced when the child is portrayed as being active, but the effect was not strong enough to chance the original classification by the SCM.

Monte Carlo and Quasi-Monte Carlo Sampling

CERN Document Server

Lemieux, Christiane

2009-01-01

Presents essential tools for using quasi-Monte Carlo sampling in practice. This book focuses on issues related to Monte Carlo methods - uniform and non-uniform random number generation, variance reduction techniques. It covers several aspects of quasi-Monte Carlo methods.

Microscopic theory of cation exchange in CdSe nanocrystals.

Science.gov (United States)

Ott, Florian D; Spiegel, Leo L; Norris, David J; Erwin, Steven C

2014-10-10

Although poorly understood, cation-exchange reactions are increasingly used to dope or transform colloidal semiconductor nanocrystals (quantum dots). We use density-functional theory and kinetic Monte Carlo simulations to develop a microscopic theory that explains structural, optical, and electronic changes observed experimentally in Ag-cation-exchanged CdSe nanocrystals. We find that Coulomb interactions, both between ionized impurities and with the polarized nanocrystal surface, play a key role in cation exchange. Our theory also resolves several experimental puzzles related to photoluminescence and electrical behavior in CdSe nanocrystals doped with Ag.

Magnetic properties of a single iron atomic chain encapsulated in armchair carbon nanotubes: A Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63, 46000 Safi (Morocco); Jabar, A. [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63, 46000 Safi (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS, Université Grenoble Alpes, 25 rue des Martyrs BP 166, 38042 Grenoble cedex 9 (France)

2017-06-15

Highlights: • Magnetic properties of Fe atom chain wrapped in armchair carbon nanotubes have been studied. • Transition temperature of iron and carbon have been calculated using Monte Carlo simulations. • The multiples magnetic hysteresis have been found. - Abstract: The magnetic properties have been investigated of FeCu{sub x}C{sub 1−x} for a Fe atom chain wrapped in armchair (N,N) carbon nanotubes (N = 4,6,8,10,12) diluted by Cu{sup 2+} ions using Monte Carlo simulations. The thermal total magnetization and magnetic susceptibility are found. The reduced transition temperatures of iron and carbon have been calculated for different N and the exchange interactions. The total magnetization is obtained for different exchange interactions and crystal field. The Magnetic hysteresis cycles are obtained for different N, the reduced temperatures and exchange interactions. The multiple magnetic hysteresis is found. This system shows it can be used as magnetic nanostructure possessing potential current and future applications in permanent magnetism, magnetic recording and spintronics.

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations.

Directory of Open Access Journals (Sweden)

Lulu Ning

Full Text Available The fragment 106-126 of prion protein exhibits similar properties to full-length prion. Experiments have shown that the A117V mutation enhances the aggregation of PrP106-126, while the H111S mutation abolishes the assembly. However, the mechanism of the change in the aggregation behavior of PrP106-126 upon the two mutations is not fully understood. In this study, replica exchange molecular dynamics simulations were performed to investigate the conformational ensemble of the WT PrP106-126 and its two mutants A117V and H111S. The obtained results indicate that the three species are all intrinsically disordered but they have distinct morphological differences. The A117V mutant has a higher propensity to form β-hairpin structures than the WT, while the H111S mutant has a higher population of helical structures. Furthermore, the A117V mutation increases the hydrophobic solvent accessible surface areas of PrP106-126 and the H111S mutation reduces the exposure of hydrophobic residues. It can be concluded that the difference in populations of β-hairpin structures and the change of hydrophobic solvent accessible areas may induce the different aggregation behaviors of the A117V and the H111S mutated PrP106-126. Understanding why the two mutations have contrary effects on the aggregation of PrP106-126 is very meaningful for further elucidation of the mechanism underlying aggregation and design of inhibitor against aggregation process.

Magnetic properties of Ni/Au core/shell studied by Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Sidi Bouzid, Safi, 63 4600 (Morocco); LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France)

2014-01-10

The magnetic properties of ferromagnetic Ni/Au core/shell have been studied using Monte Carlo simulations within the Ising model framework. The considered Hamiltonian includes the exchange interactions between Ni–Ni, Au–Au and Ni–Au and the external magnetic field. The thermal total magnetizations and total magnetic susceptibilities of core/shell Ni/Au are computed. The critical temperature is deduced. The exchange interaction between Ni and Au atoms is obtained. In addition, the total magnetizations versus the external magnetic field and crystal filed for different temperature are also established.

Biases and statistical errors in Monte Carlo burnup calculations: an unbiased stochastic scheme to solve Boltzmann/Bateman coupled equations

International Nuclear Information System (INIS)

Dumonteil, E.; Diop, C.M.

2011-01-01

External linking scripts between Monte Carlo transport codes and burnup codes, and complete integration of burnup capability into Monte Carlo transport codes, have been or are currently being developed. Monte Carlo linked burnup methodologies may serve as an excellent benchmark for new deterministic burnup codes used for advanced systems; however, there are some instances where deterministic methodologies break down (i.e., heavily angularly biased systems containing exotic materials without proper group structure) and Monte Carlo burn up may serve as an actual design tool. Therefore, researchers are also developing these capabilities in order to examine complex, three-dimensional exotic material systems that do not contain benchmark data. Providing a reference scheme implies being able to associate statistical errors to any neutronic value of interest like k(eff), reaction rates, fluxes, etc. Usually in Monte Carlo, standard deviations are associated with a particular value by performing different independent and identical simulations (also referred to as 'cycles', 'batches', or 'replicas'), but this is only valid if the calculation itself is not biased. And, as will be shown in this paper, there is a bias in the methodology that consists of coupling transport and depletion codes because Bateman equations are not linear functions of the fluxes or of the reaction rates (those quantities being always measured with an uncertainty). Therefore, we have to quantify and correct this bias. This will be achieved by deriving an unbiased minimum variance estimator of a matrix exponential function of a normal mean. The result is then used to propose a reference scheme to solve Boltzmann/Bateman coupled equations, thanks to Monte Carlo transport codes. Numerical tests will be performed with an ad hoc Monte Carlo code on a very simple depletion case and will be compared to the theoretical results obtained with the reference scheme. Finally, the statistical error propagation

Timing Foreign Exchange Markets

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Samuel W. Malone

2016-03-01

Full Text Available To improve short-horizon exchange rate forecasts, we employ foreign exchange market risk factors as fundamentals, and Bayesian treed Gaussian process (BTGP models to handle non-linear, time-varying relationships between these fundamentals and exchange rates. Forecasts from the BTGP model conditional on the carry and dollar factors dominate random walk forecasts on accuracy and economic criteria in the Meese-Rogoff setting. Superior market timing ability for large moves, more than directional accuracy, drives the BTGP’s success. We explain how, through a model averaging Monte Carlo scheme, the BTGP is able to simultaneously exploit smoothness and rough breaks in between-variable dynamics. Either feature in isolation is unable to consistently outperform benchmarks throughout the full span of time in our forecasting exercises. Trading strategies based on ex ante BTGP forecasts deliver the highest out-of-sample risk-adjusted returns for the median currency, as well as for both predictable, traded risk factors.

Long-time atomistic simulations with the Parallel Replica Dynamics method

Science.gov (United States)

Perez, Danny

Molecular Dynamics (MD) -- the numerical integration of atomistic equations of motion -- is a workhorse of computational materials science. Indeed, MD can in principle be used to obtain any thermodynamic or kinetic quantity, without introducing any approximation or assumptions beyond the adequacy of the interaction potential. It is therefore an extremely powerful and flexible tool to study materials with atomistic spatio-temporal resolution. These enviable qualities however come at a steep computational price, hence limiting the system sizes and simulation times that can be achieved in practice. While the size limitation can be efficiently addressed with massively parallel implementations of MD based on spatial decomposition strategies, allowing for the simulation of trillions of atoms, the same approach usually cannot extend the timescales much beyond microseconds. In this article, we discuss an alternative parallel-in-time approach, the Parallel Replica Dynamics (ParRep) method, that aims at addressing the timescale limitation of MD for systems that evolve through rare state-to-state transitions. We review the formal underpinnings of the method and demonstrate that it can provide arbitrarily accurate results for any definition of the states. When an adequate definition of the states is available, ParRep can simulate trajectories with a parallel speedup approaching the number of replicas used. We demonstrate the usefulness of ParRep by presenting different examples of materials simulations where access to long timescales was essential to access the physical regime of interest and discuss practical considerations that must be addressed to carry out these simulations. Work supported by the United States Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.

A procedure to analyze surface profiles of the protein molecules visualized by quick-freeze deep-etch replica electron microscopy

Energy Technology Data Exchange (ETDEWEB)

Kimori, Yoshitaka [Division of Biomolecular Imaging, Institute of Medical Science, The University of Tokyo, Minato-ku, Tokyo 108-8639 (Japan); Department of Bioscience and Bioinformatics, Kyushu Institute of Technology, Iizuka, Fukuoka 820-8502 (Japan); Oguchi, Yosuke [Department of Electric Engineering, Kogakuin University, Hachioji, Tokyo 192-0015 (Japan); Ichise, Norihiko [Department of Visual Communication, Komazawa Women' s University, Inagi, Tokyo 206-8511 (Japan); Baba, Norio [Department of Electric Engineering, Kogakuin University, Hachioji, Tokyo 192-0015 (Japan); Katayama, Eisaku [Division of Biomolecular Imaging, Institute of Medical Science, The University of Tokyo, Minato-ku, Tokyo 108-8639 (Japan)]. E-mail: ekatayam@ims.u-tokyo.ac.jp

2007-01-15

Quick-freeze deep-etch replica electron microscopy gives high contrast snapshots of individual protein molecules under physiological conditions in vitro or in situ. The images show delicate internal pattern, possibly reflecting the rotary-shadowed surface profile of the molecule. As a step to build the new system for the 'Structural analysis of single molecules', we propose a procedure to quantitatively characterize the structural property of individual molecules; e.g. conformational type and precise view-angle of the molecules, if the crystallographic structure of the target molecule is available. This paper presents a framework to determine the observed face of the protein molecule by analyzing the surface profile of individual molecules visualized in freeze-replica specimens. A comprehensive set of rotary-shadowed views of the protein molecule was artificially generated from the available atomic coordinates using light-rendering software. Exploiting new mathematical morphology-based image filter, characteristic features were extracted from each image and stored as template. Similar features were extracted from the true replica image and the most likely projection angle and the conformation of the observed particle were determined by quantitative comparison with a set of archived images. The performance and the robustness of the procedure were examined with myosin head structure in defined configuration for actual application.

A procedure to analyze surface profiles of the protein molecules visualized by quick-freeze deep-etch replica electron microscopy

International Nuclear Information System (INIS)

Kimori, Yoshitaka; Oguchi, Yosuke; Ichise, Norihiko; Baba, Norio; Katayama, Eisaku

2007-01-01

Quick-freeze deep-etch replica electron microscopy gives high contrast snapshots of individual protein molecules under physiological conditions in vitro or in situ. The images show delicate internal pattern, possibly reflecting the rotary-shadowed surface profile of the molecule. As a step to build the new system for the 'Structural analysis of single molecules', we propose a procedure to quantitatively characterize the structural property of individual molecules; e.g. conformational type and precise view-angle of the molecules, if the crystallographic structure of the target molecule is available. This paper presents a framework to determine the observed face of the protein molecule by analyzing the surface profile of individual molecules visualized in freeze-replica specimens. A comprehensive set of rotary-shadowed views of the protein molecule was artificially generated from the available atomic coordinates using light-rendering software. Exploiting new mathematical morphology-based image filter, characteristic features were extracted from each image and stored as template. Similar features were extracted from the true replica image and the most likely projection angle and the conformation of the observed particle were determined by quantitative comparison with a set of archived images. The performance and the robustness of the procedure were examined with myosin head structure in defined configuration for actual application

On the Application of Replica Molding Technology for the Indirect Measurement of Surface and Geometry of Micromilled Components

DEFF Research Database (Denmark)

Baruffi, Federico; Parenti, Paolo; Cacciatore, Francesco

2017-01-01

the replica molding technology. The method consists of obtaining a replica of the feature that is inaccessible for standard measurement devices and performing its indirect measurement. This paper examines the performance of a commercial replication media applied to the indirect measurement of micromilled...... components. Two specifically designed micromilled benchmark samples were used to assess the accuracy in replicating both surface texture and geometry. A 3D confocal microscope and a focus variation instrument were employed and the associated uncertainties were evaluated. The replication method proved...... to be suitable for characterizing micromilled surface texture even though an average overestimation in the nano-metric level of the Sa parameter was observed. On the other hand, the replicated geometry generally underestimated that of the master, often leading to a different measurement output considering...

A new creep-strain-replica method for evaluating the remaining life time of components

International Nuclear Information System (INIS)

Joas, H.D.

2001-01-01

To realise a safe and economic operation of older power- or chemical plants a strategy for maintenance is necessary, which makes it possible to operate a component or the plant longer than 300,000 operating hours, this also for the situation that the mode of operation has changed meanwhile. In Germany a realistic evaluation of the remaining life-time is done by comparing the actual calculated test data of a component with the code TRD 301 and TRD 508 and additional non-destructive tests or other codes like ASME, Sec. II, BS 5500, AFCEN (1985). According to many boundary conditions, the calculated data are inaccurate and the measuring of creep-strain at temperatures of about 600 o C with capacitive strain-gauges very expensive. Description of the approach of the problems: spotwelding of two gauges to the surface of a component (in a defined distance), forming a gap, producing of replica of the gap after certain operating hours at shut-down conditions by trained personal, evaluation of the replica to gain the amount of creep-strain using a scanning electron microscope, assessment of the creep-strain data. (Author)

Multidimensional generalized-ensemble algorithms for complex systems.

Science.gov (United States)

Mitsutake, Ayori; Okamoto, Yuko

2009-06-07

We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function E(0) by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E(0) space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an alpha-helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution.

Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study

Science.gov (United States)

Masrour, R.; Jabar, A.

2018-05-01

The magnetic properties of diamond shaped graphene quantum dots have been investigated by varying their sizes with the Monte Carlo simulation. The magnetizations and magnetic susceptibilities have been studied with dilutions x (magnetic atom), several sizes L (carbon atom) and exchange interaction J between the magnetic atoms. The all magnetic susceptibilities have been situated at the transitions temperatures of each parameters. The obtained values increase when increases the values of x, L and J. The effect of exchanges interactions and crystal field on the magnetization has been discussed. The magnetic hysteresis cycles for several dilutions x, sizes L, exchange interactions J and temperatures T. The magnetic coercive increases with increasing the exchange interactions and decreases when the temperatures values increasing.

One step replica symmetry breaking and extreme order statistics of logarithmic REMs

Directory of Open Access Journals (Sweden)

Xiangyu Cao, Yan V. Fyodorov, Pierre Le Doussal

2016-12-01

Full Text Available Building upon the one-step replica symmetry breaking formalism, duly understood and ramified, we show that the sequence of ordered extreme values of a general class of Euclidean-space logarithmically correlated random energy models (logREMs behave in the thermodynamic limit as a randomly shifted decorated exponential Poisson point process. The distribution of the random shift is determined solely by the large-distance ("infra-red", IR limit of the model, and is equal to the free energy distribution at the critical temperature up to a translation. the decoration process is determined solely by the small-distance ("ultraviolet", UV limit, in terms of the biased minimal process. Our approach provides connections of the replica framework to results in the probability literature and sheds further light on the freezing/duality conjecture which was the source of many previous results for log-REMs. In this way we derive the general and explicit formulae for the joint probability density of depths of the first and second minima (as well its higher-order generalizations in terms of model-specific contributions from UV as well as IR limits. In particular, we show that the second min statistics is largely independent of details of UV data, whose influence is seen only through the mean value of the gap. For a given log-correlated field this parameter can be evaluated numerically, and we provide several numerical tests of our theory using the circular model of $1/f$-noise.

Clinical implementation of full Monte Carlo dose calculation in proton beam therapy

International Nuclear Information System (INIS)

Paganetti, Harald; Jiang, Hongyu; Parodi, Katia; Slopsema, Roelf; Engelsman, Martijn

2008-01-01

The goal of this work was to facilitate the clinical use of Monte Carlo proton dose calculation to support routine treatment planning and delivery. The Monte Carlo code Geant4 was used to simulate the treatment head setup, including a time-dependent simulation of modulator wheels (for broad beam modulation) and magnetic field settings (for beam scanning). Any patient-field-specific setup can be modeled according to the treatment control system of the facility. The code was benchmarked against phantom measurements. Using a simulation of the ionization chamber reading in the treatment head allows the Monte Carlo dose to be specified in absolute units (Gy per ionization chamber reading). Next, the capability of reading CT data information was implemented into the Monte Carlo code to model patient anatomy. To allow time-efficient dose calculation, the standard Geant4 tracking algorithm was modified. Finally, a software link of the Monte Carlo dose engine to the patient database and the commercial planning system was established to allow data exchange, thus completing the implementation of the proton Monte Carlo dose calculation engine ('DoC++'). Monte Carlo re-calculated plans are a valuable tool to revisit decisions in the planning process. Identification of clinically significant differences between Monte Carlo and pencil-beam-based dose calculations may also drive improvements of current pencil-beam methods. As an example, four patients (29 fields in total) with tumors in the head and neck regions were analyzed. Differences between the pencil-beam algorithm and Monte Carlo were identified in particular near the end of range, both due to dose degradation and overall differences in range prediction due to bony anatomy in the beam path. Further, the Monte Carlo reports dose-to-tissue as compared to dose-to-water by the planning system. Our implementation is tailored to a specific Monte Carlo code and the treatment planning system XiO (Computerized Medical Systems Inc

Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study

International Nuclear Information System (INIS)

Masrour, R.; Jabar, A.

2016-01-01

We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established. - Highlights: • The dendrimer structure is investigated using Monte Carlo simulations. • The transition temperatures are obtained for different coordination numbers and generations. • The magnetic hysteresis cycle has been established. • The dendrimer structure exhibit the superparamagnetic behavior.

Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com; Jabar, A.

2016-11-01

We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established. - Highlights: • The dendrimer structure is investigated using Monte Carlo simulations. • The transition temperatures are obtained for different coordination numbers and generations. • The magnetic hysteresis cycle has been established. • The dendrimer structure exhibit the superparamagnetic behavior.

Exploring biomolecular dynamics and interactions using advanced sampling methods

International Nuclear Information System (INIS)

Luitz, Manuel; Bomblies, Rainer; Ostermeir, Katja; Zacharias, Martin

2015-01-01

Molecular dynamics (MD) and Monte Carlo (MC) simulations have emerged as a valuable tool to investigate statistical mechanics and kinetics of biomolecules and synthetic soft matter materials. However, major limitations for routine applications are due to the accuracy of the molecular mechanics force field and due to the maximum simulation time that can be achieved in current simulations studies. For improving the sampling a number of advanced sampling approaches have been designed in recent years. In particular, variants of the parallel tempering replica-exchange methodology are widely used in many simulation studies. Recent methodological advancements and a discussion of specific aims and advantages are given. This includes improved free energy simulation approaches and conformational search applications. (topical review)

MBR Monte Carlo Simulation in PYTHIA8

Science.gov (United States)

Ciesielski, R.

We present the MBR (Minimum Bias Rockefeller) Monte Carlo simulation of (anti)proton-proton interactions and its implementation in the PYTHIA8 event generator. We discuss the total, elastic, and total-inelastic cross sections, and three contributions from diffraction dissociation processes that contribute to the latter: single diffraction, double diffraction, and central diffraction or double-Pomeron exchange. The event generation follows a renormalized-Regge-theory model, successfully tested using CDF data. Based on the MBR-enhanced PYTHIA8 simulation, we present cross-section predictions for the LHC and beyond, up to collision energies of 50 TeV.

Exchange bias in nearly perpendicularly coupled ferromagnetic/ferromagnetic system

International Nuclear Information System (INIS)

Bu, K.M.; Kwon, H.Y.; Oh, S.W.; Won, C.

2012-01-01

Exchange bias phenomena appear not only in ferromagnetic/antiferromagnetic systems but also in ferromagnetic/ferromagnetic systems in which two layers are nearly perpendicularly coupled. We investigated the origin of the symmetry-breaking mechanism and the relationship between the exchange bias and the system's energy parameters. We compared the results of computational Monte Carlo simulations with those of theoretical model calculation. We found that the exchange bias exhibited nonlinear behaviors, including sign reversal and singularities. These complicated behaviors were caused by two distinct magnetization processes depending on the interlayer coupling strength. The exchange bias reached a maximum at the transition between the two magnetization processes. - Highlights: ► Exchange bias phenomena are found in perpendicularly coupled F/F systems. ► Exchange bias exhibits nonlinear behaviors, including sign reversal and singularities. ► These complicated behaviors were caused by two distinct magnetization processes. ► Exchange bias reached a maximum at the transition between the two magnetization processes. ► We established an equation to maximize the exchange bias in perpendicularly coupled F/F system.

Molecular exchange of n-hexane in zeolite sieves studied by diffusion-diffusion and T{sub 1}-diffusion nuclear magnetic resonance exchange spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Neudert, Oliver; Stapf, Siegfried; Mattea, Carlos, E-mail: carlos.mattea@tu-ilmenau.de [Fachgebiet Technische Physik II/Polymerphysik, Institute of Physics, Technische Universitaet Ilmenau, PO Box 100 565, 98684 Ilmenau (Germany)

2011-03-15

Molecular exchange properties and diffusion of n-hexane embedded in a bimodal pore structure with characteristic length scales in the order of nano and micrometres, respectively, formed by packing of zeolite particles, are studied. Two-dimensional (2D) nuclear magnetic resonance (NMR) diffusion correlation experiments together with relaxation-diffusion correlation experiments are performed at low magnetic field using a single-sided NMR scanner. The exchange time covers a range from 10{sup -3} to 10{sup -1} s. The molecular exchange properties are modulated by transport inside the zeolite particles. Different exchange regimes are observed for molecules starting from different positions inside the porous sample. The influence of the spin-lattice relaxation properties of the fluid molecules inside the zeolite particles on the signal intensity is also studied. A Monte Carlo simulation of the exchange process is performed and is used to support the analysis of the experimental data.

Laboratory studies of groundwater degassing in replicas of natural fractured rock for linear flow geometry

International Nuclear Information System (INIS)

Geller, J.T.

1998-02-01

Laboratory experiments to simulate two-phase (gas and water) flow in fractured rock evolving from groundwater degassing were conducted in transparent replicas of natural rock fractures. These experiments extend the work by Geller et al. (1995) and Jarsjo and Geller (1996) that tests the hypothesis that groundwater degassing caused observed flow reductions in the Stripa Simulated Drift Experiment (SDE). Understanding degassing effects over a range of gas contents is needed due to the uncertainty in the gas contents of the water at the SDE. The main objectives of this study were to: (1) measure the effect of groundwater degassing on liquid flow rates for lower gas contents than the values used in Geller for linear flow geometry in the same fracture replicas of Geller; (2) provide a data set to develop a predictive model of two-phase flow in fractures for conditions of groundwater degassing; and (3) improve the certainty of experimental gas contents (this effort included modifications to the experimental system used by Geller et al. and separate gas-water equilibration tests). The Stripa site is being considered for a high-level radioactive waste repository

A sequence of Clifford algebras and three replicas of Dirac particle

International Nuclear Information System (INIS)

Krolikowski, W.; Warsaw Univ.

1990-01-01

The embedding of Dirac algebra into a sequence N=1, 2, 3,... of Clifford algebras is discussed, leading to Dirac equations with N=1 additional, electromagnetically ''hidden'' spins 1/2. It is shown that there are three and only three replicas N=1, 3, 5 of Dirac particle if the theory of relativity together with the probability interpretation of wave function is applied both to the ''visible'' spin and ''hidden'' spins, and a new ''hidden exclusion principle''is imposed on the wave function (then ''hidden'' spins add up to zero). It is appealing to explore this idea in order to explain the puzzle of three generations of lepton and quarks. (author)

Time-reversal focusing of an expanding soliton gas in disordered replicas

KAUST Repository

Fratalocchi, Andrea; Armaroli, A.; Trillo, S.

2011-01-01

We investigate the properties of time reversibility of a soliton gas, originating from a dispersive regularization of a shock wave, as it propagates in a strongly disordered environment. An original approach combining information measures and spin glass theory shows that time-reversal focusing occurs for different replicas of the disorder in forward and backward propagation, provided the disorder varies on a length scale much shorter than the width of the soliton constituents. The analysis is performed by starting from a new class of reflectionless potentials, which describe the most general form of an expanding soliton gas of the defocusing nonlinear Schrödinger equation.

Time-reversal focusing of an expanding soliton gas in disordered replicas

KAUST Repository

Fratalocchi, Andrea

2011-05-31

We investigate the properties of time reversibility of a soliton gas, originating from a dispersive regularization of a shock wave, as it propagates in a strongly disordered environment. An original approach combining information measures and spin glass theory shows that time-reversal focusing occurs for different replicas of the disorder in forward and backward propagation, provided the disorder varies on a length scale much shorter than the width of the soliton constituents. The analysis is performed by starting from a new class of reflectionless potentials, which describe the most general form of an expanding soliton gas of the defocusing nonlinear Schrödinger equation.

O--H charge exchange in cold, dense, hydrogen plasmas

International Nuclear Information System (INIS)

Cohen, S.A.; Dylla, H.F.

1977-05-01

It is pointed out that the accidentally resonant charge exchange reaction, O + + H 0 reverse arrows O 0 + H + , is an important mechanism for causing the loss of singly charged oxygen ions from oxygen contaminated hydrogen plasmas. Results of a Monte Carlo simulation are presented which show that the fraction of oxygen lost because of charge exchange exceeds 1 / 3 when the parameters n/sub e/ approx. 10 13 cm -3 , n/sub H//sup o/ approx. 10 11 cm -3 and T/sub e/ approx. 3 eV are attained

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Energy Technology Data Exchange (ETDEWEB)

McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

2004-10-20

Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

A Monte Carlo Metropolis-Hastings Algorithm for Sampling from Distributions with Intractable Normalizing Constants

KAUST Repository

Liang, Faming; Jin, Ick-Hoon

2013-01-01

Simulating from distributions with intractable normalizing constants has been a long-standing problem inmachine learning. In this letter, we propose a new algorithm, the Monte Carlo Metropolis-Hastings (MCMH) algorithm, for tackling this problem. The MCMH algorithm is a Monte Carlo version of the Metropolis-Hastings algorithm. It replaces the unknown normalizing constant ratio by a Monte Carlo estimate in simulations, while still converges, as shown in the letter, to the desired target distribution under mild conditions. The MCMH algorithm is illustrated with spatial autologistic models and exponential random graph models. Unlike other auxiliary variable Markov chain Monte Carlo (MCMC) algorithms, such as the Møller and exchange algorithms, the MCMH algorithm avoids the requirement for perfect sampling, and thus can be applied to many statistical models for which perfect sampling is not available or very expensive. TheMCMHalgorithm can also be applied to Bayesian inference for random effect models and missing data problems that involve simulations from a distribution with intractable integrals. © 2013 Massachusetts Institute of Technology.

A Monte Carlo Metropolis-Hastings Algorithm for Sampling from Distributions with Intractable Normalizing Constants

KAUST Repository

Liang, Faming

2013-08-01

Simulating from distributions with intractable normalizing constants has been a long-standing problem inmachine learning. In this letter, we propose a new algorithm, the Monte Carlo Metropolis-Hastings (MCMH) algorithm, for tackling this problem. The MCMH algorithm is a Monte Carlo version of the Metropolis-Hastings algorithm. It replaces the unknown normalizing constant ratio by a Monte Carlo estimate in simulations, while still converges, as shown in the letter, to the desired target distribution under mild conditions. The MCMH algorithm is illustrated with spatial autologistic models and exponential random graph models. Unlike other auxiliary variable Markov chain Monte Carlo (MCMC) algorithms, such as the Møller and exchange algorithms, the MCMH algorithm avoids the requirement for perfect sampling, and thus can be applied to many statistical models for which perfect sampling is not available or very expensive. TheMCMHalgorithm can also be applied to Bayesian inference for random effect models and missing data problems that involve simulations from a distribution with intractable integrals. © 2013 Massachusetts Institute of Technology.

Empirical Analysis of Stochastic Volatility Model by Hybrid Monte Carlo Algorithm

International Nuclear Information System (INIS)

Takaishi, Tetsuya

2013-01-01

The stochastic volatility model is one of volatility models which infer latent volatility of asset returns. The Bayesian inference of the stochastic volatility (SV) model is performed by the hybrid Monte Carlo (HMC) algorithm which is superior to other Markov Chain Monte Carlo methods in sampling volatility variables. We perform the HMC simulations of the SV model for two liquid stock returns traded on the Tokyo Stock Exchange and measure the volatilities of those stock returns. Then we calculate the accuracy of the volatility measurement using the realized volatility as a proxy of the true volatility and compare the SV model with the GARCH model which is one of other volatility models. Using the accuracy calculated with the realized volatility we find that empirically the SV model performs better than the GARCH model.

Study of magnetic properties for co double-nanorings: Monte Carlo simulation

International Nuclear Information System (INIS)

Ye, Qingying; Chen, Shuiyuan; Liu, Jingyao; Huang, Chao; Huang, Shengkai; Huang, Zhigao

2016-01-01

In this paper, cobalt double-nanorings (Co D-N-rings) structure model was constructed. Based on Monte-Carlo simulation (MC) method combining with Fast Fourier Transformation and Micromagnetism (FFTM) method, the magnetic properties of Co D-N-rings with different geometric dimensions have been studied. The simulated results indicate that, the magnetization steps in hysteresis loops is the result of the special spin configurations (SCs), i.e., onion-type state and vortex-type state, which are very different from that in many other nanostructures, such as nanometer thin-films, nanotubes, etc. Besides, Co D-N-rings with different geometric dimensions present interesting magnetization behavior, which is determined by the change of both SCs and exchange interaction in Co D-N-rings. - Highlights: • A double-nanorings structure (named as D-N-rings) was proposed to construct cobalt nanometer thin film. • Monte Carlo method combining with FFTM method was used to simulate magnetic properties of the Co D-N-rings. • Magnetization dynamic processes of the Co D-N-rings were obtained and interpreted through the evolutionary process of spin configurations. • Geometric dimensions deeply influence the magnetization behavior of the Co D-N-rings, which is determined by the change of both SCs and exchange interaction.

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

Science.gov (United States)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

What do we know about real exchange rate non-linearities?

DEFF Research Database (Denmark)

Kruse, Robinson; Frömmel, Michael; Menkhoff, Lukas

correctly and misspecified non-linear alternatives is analyzed by means of a Monte Carlo study. The chosen parametrization is obtained by real-life exchange rates. The test against ESTAR has low power against all alternatives whereas the proposed unit root test against a Markov Switching autoregressive......This research points to the serious problem of potentially misspecified alternative hypotheses when testing for unit roots in real exchange rates. We apply a popular unit root test against nonlinear ESTAR and develop a Markov Switching unit root test. The empirical power of these tests against...... model performs clearly better. An empirical application of these tests suggests that real exchange rates may indeed be explained by Markov-Switching dynamics....

Parylene C coating for high-performance replica molding.

Science.gov (United States)

Heyries, Kevin A; Hansen, Carl L

2011-12-07

This paper presents an improvement to the soft lithography fabrication process that uses chemical vapor deposition of poly(chloro-p-xylylene) (parylene C) to protect microfabricated masters and to improve the release of polymer devices following replica molding. Chemical vapor deposition creates nanometre thick conformal coatings of parylene C on silicon wafers having arrays of 30 μm high SU8 pillars with densities ranging from 278 to 10,040 features per mm(2) and aspect ratios (height : width) from 1 : 1 to 6 : 1. A single coating of parylene C was sufficient to permanently promote poly(dimethyl)siloxane (PDMS) mold release and to protect masters for an indefinite number of molding cycles. We also show that the improved release properties of parylene treated masters allow for fabrication with hard polymers, such as poly(urethane), that would otherwise not be compatible with SU8 on silicon masters. Parylene C provides a robust and high performance mold release coating for soft lithography microfabrication that extends the life of microfabricated masters and improves the achievable density and aspect ratio of replicated features.

Non-invasive Florentine Renaissance Panel Painting Replica Structures Investigation by Using Terahertz Time-Domain Imaging (THz-TDI) Technique

DEFF Research Database (Denmark)

Dandolo, Corinna Ludovica Koch; Picollo, Marcello; Cucci, Costanza

2016-01-01

The potentials of the Terahertz Time-Domain Imaging (THz-TDI) technique for a non-invasive inspection of panel paintings have been considered in detail. The THz-TD data acquired on a replica of a panel painting made in imitation of Italian Renaissance panel paintings were processed in order to pr...

Exchange bias and asymmetric hysteresis loops from a microscopic model of core/shell nanoparticles

International Nuclear Information System (INIS)

Iglesias, Oscar; Batlle, Xavier; Labarta, Amilcar

2007-01-01

We present Monte Carlo simulations of hysteresis loops of a model of a magnetic nanoparticle with a ferromagnetic core and an antiferromagnetic shell with varying values of the core/shell interface exchange coupling which aim to clarify the microscopic origin of exchange bias observed experimentally. We have found loop shifts in the field direction as well as displacements along the magnetization axis that increase in magnitude when increasing the interfacial exchange coupling. Overlap functions computed from the spin configurations along the loops have been obtained to explain the origin and magnitude of these features microscopically

Intensive measurements of gas, water, and energy exchange between vegetation and troposphere during the MONTES campaign in a vegetation gradient from short semi-desertic shrublands to tall wet temperate forests in the NW Mediterranean Basin

Science.gov (United States)

Peñuelas, J.; Guenther, A.; Rapparini, F.; Llusia, J.; Filella, I.; Seco, R.; Estiarte, M.; Mejia-Chang, M.; Ogaya, R.; Ibañez, J.; Sardans, J.; Castaño, L. M.; Turnipseed, A.; Duhl, T.; Harley, P.; Vila, J.; Estavillo, J. M.; Menéndez, S.; Facini, O.; Baraldi, R.; Geron, C.; Mak, J.; Patton, E. G.; Jiang, X.; Greenberg, J.

2013-08-01

MONTES (“Woodlands”) was a multidisciplinary international field campaign aimed at measuring energy, water and especially gas exchange between vegetation and atmosphere in a gradient from short semi-desertic shrublands to tall wet temperate forests in NE Spain in the North Western Mediterranean Basin (WMB). The measurements were performed at a semidesertic area (Monegros), at a coastal Mediterranean shrubland area (Garraf), at a typical Mediterranean holm oak forest area (Prades) and at a wet temperate beech forest (Montseny) during spring (April 2010) under optimal plant physiological conditions in driest-warmest sites and during summer (July 2010) with drought and heat stresses in the driest-warmest sites and optimal conditions in the wettest-coolest site. The objective of this campaign was to study the differences in gas, water and energy exchange occurring at different vegetation coverages and biomasses. Particular attention was devoted to quantitatively understand the exchange of biogenic volatile organic compounds (BVOCs) because of their biological and environmental effects in the WMB. A wide range of instruments (GC-MS, PTR-MS, meteorological sensors, O3 monitors,…) and vertical platforms such as masts, tethered balloons and aircraft were used to characterize the gas, water and energy exchange at increasing footprint areas by measuring vertical profiles. In this paper we provide an overview of the MONTES campaign: the objectives, the characterization of the biomass and gas, water and energy exchange in the 4 sites-areas using satellite data, the estimation of isoprene and monoterpene emissions using MEGAN model, the measurements performed and the first results. The isoprene and monoterpene emission rates estimated with MEGAN and emission factors measured at the foliar level for the dominant species ranged from about 0 to 0.2 mg m-2 h-1 in April. The warmer temperature in July resulted in higher model estimates from about 0 to ca. 1.6 mg m-2 h-1 for

Effect of boundary conditions on the strength and deformability of replicas of natural fractures in welded tuff: Comparison between predicted and observed shear behavior using a graphical method

International Nuclear Information System (INIS)

Wibowo, J.; Amadei, B.; Sture, S.; Robertson, A.B.

1993-09-01

Four series of cyclic direct-shear experiments were conducted on several replicas of three natural fractures and a laboratory-developed tensile fracture of welded tuff from Yucca Mountain to test the graphical load-displacement analysis method proposed by Saeb (1989) and Amadei and Saeb (1990). Based on the results of shear tests conducted on several joint replicas under different levels of constant normal load ranging between 0.6 and 25.6 kips (2.7 and 113.9 kN), the shear behavior of joint replicas under constant normal stiffness ranging between 14.8 and 187.5 kips/in. (25.9 and 328.1 kN/cm) was predicted by using the graphical method. The predictions were compared to the results of actual shear tests conducted for the same range of constant normal stiffness. In general, a good agreement was found between the predicted and the observed shear behavior

Monte Carlo methods

Directory of Open Access Journals (Sweden)

Bardenet Rémi

2013-07-01

Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.

Dendrimer-magnetic nanostructure: a Monte Carlo simulation

Science.gov (United States)

Jabar, A.; Masrour, R.

2017-11-01

In this paper, the magnetic properties of ternary mixed spins (σ,S,q) Ising model on a dendrimer nanostructure are studied using Monte Carlo simulations. The ground state phase diagrams of dendrimer nanostructure with ternary mixed spins σ = 1/2, S = 1 and q = 3/2 Ising model are found. The variation of the thermal total and partial magnetizations with the different exchange interactions, the external magnetic fields and the crystal fields have been also studied. The reduced critical temperatures have been deduced. The magnetic hysteresis cycles have been discussed. In particular, the corresponding magnetic coercive filed values have been deduced. The multiples hysteresis cycles are found. The dendrimer nanostructure has several applications in the medicine.

Autotransplantation of Premolars With a 3-Dimensional Printed Titanium Replica of the Donor Tooth Functioning as a Surgical Guide: Proof of Concept.

Science.gov (United States)

Verweij, Jop P; Moin, David Anssari; Mensink, Gertjan; Nijkamp, Peter; Wismeijer, Daniel; van Merkesteyn, J P Richard

2016-06-01

Autotransplantation of premolars is a good treatment option for young patients who have missing teeth. This study evaluated the use of a preoperatively 3-dimensional (3D)-printed replica of the donor tooth that functions as a surgical guide during autotransplantation. Five consecutive procedures were prospectively observed. Transplantations of maxillary premolars with optimal root development were included in this study. A 3D-printed replica of the donor tooth was used to prepare a precisely fitting new alveolus at the recipient site before extracting the donor tooth. Procedure time, extra-alveolar time, and number of attempts needed to achieve a good fit of the donor tooth in the new alveolus were recorded. For each transplantation procedure, the surgical time was shorter than 30 minutes. An immediate good fit of the donor tooth in the new alveolus was achieved with an extra-alveolar time shorter than 1 minute for all transplantations. These results show that the extra-alveolar time is very short when the surgical guide is used; therefore, the chance of iatrogenic damage to the donor tooth is minimized. The use of a replica of the donor tooth makes the autotransplantation procedure easier for the surgeon and facilitates optimal placement of the transplant. Copyright © 2016 The American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Fabrication of porous TiO{sub 2} films using a spongy replica prepared by layer-by-layer self-assembly method: Application to dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Tsuge, Yosuke [Department of Applied Physics and Physico-informatics, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi 223-8522 (Japan)]. E-mail: yotsuge@appi.keio.ac.jp; Inokuchi, Kohei [Department of Applied Physics and Physico-informatics, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi 223-8522 (Japan); Onozuka, Katsuhiro [Department of Applied Physics and Physico-informatics, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi 223-8522 (Japan); Shingo, Ohno [Research and Development Division, Bridgestone Corporation, 3-1-1 Ogawahigashi-cho, Kodaira-shi, Tokyo-to 187-8531 (Japan); Sugi, Shinichiro [Research and Development Division, Bridgestone Corporation, 3-1-1 Ogawahigashi-cho, Kodaira-shi, Tokyo-to 187-8531 (Japan); Yoshikawa, Masato [Research and Development Division, Bridgestone Corporation, 3-1-1 Ogawahigashi-cho, Kodaira-shi, Tokyo-to 187-8531 (Japan); Shiratori, Seimei [Department of Applied Physics and Physico-informatics, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi 223-8522 (Japan)]. E-mail: shiratori@appi.keio.ac.jp

2006-03-21

In this study, we report the fabrication of the anatase TiO{sub 2} films with high porosity using a new spongy replica which prepared by layer-by-layer self-assembly technique. The scanning electron microscope photographs revealed that the spongy replica has an extremely porous microstructure and high surface area. Moreover, this porous replica was easily fabricated from a very flat film through the action with silver acetate solution. This method facilitated the porous TiO{sub 2} films with a high surface area. Additionally, by this method, a necking between the TiO{sub 2} films was strong and the amount of loaded dye was increased, so that the increase of forward electron transfer between the TiO{sub 2} films on the surface and the TiO{sub 2} films on the substrate. By using the fabricated porous TiO{sub 2} films as the photoelectrode for dye-sensitized solar cell, the improvement of the photocurrent-voltage characteristic was achieved, resulting in an energy conversion efficiency of Eff = 2.66% with the thickness of approximately 5 {mu}m.

Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study

Science.gov (United States)

Masrour, R.; Jabar, A.

2016-11-01

We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established.

Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

Science.gov (United States)

Belozerov, A. S.; Leonov, I.; Anisimov, V. I.

2013-03-01

We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic α iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction.

Replica analysis for the duality of the portfolio optimization problem.

Science.gov (United States)

Shinzato, Takashi

2016-11-01

In the present paper, the primal-dual problem consisting of the investment risk minimization problem and the expected return maximization problem in the mean-variance model is discussed using replica analysis. As a natural extension of the investment risk minimization problem under only a budget constraint that we analyzed in a previous study, we herein consider a primal-dual problem in which the investment risk minimization problem with budget and expected return constraints is regarded as the primal problem, and the expected return maximization problem with budget and investment risk constraints is regarded as the dual problem. With respect to these optimal problems, we analyze a quenched disordered system involving both of these optimization problems using the approach developed in statistical mechanical informatics and confirm that both optimal portfolios can possess the primal-dual structure. Finally, the results of numerical simulations are shown to validate the effectiveness of the proposed method.

Replica analysis for the duality of the portfolio optimization problem

Science.gov (United States)

Shinzato, Takashi

2016-11-01

In the present paper, the primal-dual problem consisting of the investment risk minimization problem and the expected return maximization problem in the mean-variance model is discussed using replica analysis. As a natural extension of the investment risk minimization problem under only a budget constraint that we analyzed in a previous study, we herein consider a primal-dual problem in which the investment risk minimization problem with budget and expected return constraints is regarded as the primal problem, and the expected return maximization problem with budget and investment risk constraints is regarded as the dual problem. With respect to these optimal problems, we analyze a quenched disordered system involving both of these optimization problems using the approach developed in statistical mechanical informatics and confirm that both optimal portfolios can possess the primal-dual structure. Finally, the results of numerical simulations are shown to validate the effectiveness of the proposed method.

Beyond Virtual Replicas: 3D Modeling and Maltese Prehistoric Architecture

Directory of Open Access Journals (Sweden)

Filippo Stanco

2013-01-01

Full Text Available In the past decade, computer graphics have become strategic for the development of projects aimed at the interpretation of archaeological evidence and the dissemination of scientific results to the public. Among all the solutions available, the use of 3D models is particularly relevant for the reconstruction of poorly preserved sites and monuments destroyed by natural causes or human actions. These digital replicas are, at the same time, a virtual environment that can be used as a tool for the interpretative hypotheses of archaeologists and as an effective medium for a visual description of the cultural heritage. In this paper, the innovative methodology and aims and outcomes of a virtual reconstruction of the Borg in-Nadur megalithic temple, carried out by Archeomatica Project of the University of Catania, are offered as a case study for a virtual archaeology of prehistoric Malta.

Bayesian analysis for exponential random graph models using the adaptive exchange sampler

KAUST Repository

Jin, Ick Hoon

2013-01-01

Exponential random graph models have been widely used in social network analysis. However, these models are extremely difficult to handle from a statistical viewpoint, because of the existence of intractable normalizing constants. In this paper, we consider a fully Bayesian analysis for exponential random graph models using the adaptive exchange sampler, which solves the issue of intractable normalizing constants encountered in Markov chain Monte Carlo (MCMC) simulations. The adaptive exchange sampler can be viewed as a MCMC extension of the exchange algorithm, and it generates auxiliary networks via an importance sampling procedure from an auxiliary Markov chain running in parallel. The convergence of this algorithm is established under mild conditions. The adaptive exchange sampler is illustrated using a few social networks, including the Florentine business network, molecule synthetic network, and dolphins network. The results indicate that the adaptive exchange algorithm can produce more accurate estimates than approximate exchange algorithms, while maintaining the same computational efficiency.

Evaluating the Uncertainty in Exchange Parameters Determined from Off-Resonance R1ρ Relaxation Dispersion for Systems in Fast Exchange

Science.gov (United States)

Bothe, Jameson R.; Stein, Zachary W.; Al-Hashimi, Hashim M.

2014-01-01

Spin relaxation in the rotating frame (R1ρ) is a powerful NMR technique for characterizing fast microsecond timescale exchange processes directed toward short-lived excited states in biomolecules. At the limit of fast exchange, only kex = k1 + k−1 and Φıx = pGpE(Δω)2 can be determined from R1ρ data limiting the ability to characterize the structure and energetics of the excited state conformation. Here, we use simulations to examine the uncertainty with which exchange parameters can be determined for two state systems in intermediate-to-fast exchange using off-resonance R1ρ relaxation dispersion. R1ρ data computed by solving the Bloch-McConnell equations reveals small but significant asymmetry with respect to offset (R1ρ(ΔΩ) ≠ R1ρ(−ΔΩ)), which is a hallmark of slow-to-intermediate exchange, even under conditions of fast exchange for free precession chemical exchange line broadening (kex/Δω > 10). A grid search analysis combined with bootstrap and Monte-Carlo based statistical approaches for estimating uncertainty in exchange parameters reveals that both the sign and magnitude of Δω can be determined at a useful level of uncertainty for systems in fast exchange (kex/Δω exchange parameters. Results from simulations are complemented by analysis of experimental R1ρ data measured in three nucleic acid systems with exchange processes occurring on the slow (kex/Δω = 0.2; pE = ~ 0.7%), fast (kex/Δω = ~10–16; pE = ~13%) and very fast (kex = 39,000 s−1) chemical shift timescales. PMID:24819426

Variational Monte Carlo study of pentaquark states

Energy Technology Data Exchange (ETDEWEB)

Mark W. Paris

2005-07-01

Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and pair-correlated five-quark wave function is obtained for the assumed non-relativistic Hamiltonian which has spin, isospin, and color dependent pair interactions and many-body confining terms which are fixed by the non-exotic spectra. Gauge field dynamics are modeled via flux tube exchange factors. The energy determined for the ground states with J=1/2 and negative (positive) parity is 2.22 GeV (2.50 GeV). A lower energy negative parity state is consistent with recent lattice results. The short-range structure of the state is analyzed via its diquark content.

Deterministic flows of order-parameters in stochastic processes of quantum Monte Carlo method

International Nuclear Information System (INIS)

Inoue, Jun-ichi

2010-01-01

In terms of the stochastic process of quantum-mechanical version of Markov chain Monte Carlo method (the MCMC), we analytically derive macroscopically deterministic flow equations of order parameters such as spontaneous magnetization in infinite-range (d(= ∞)-dimensional) quantum spin systems. By means of the Trotter decomposition, we consider the transition probability of Glauber-type dynamics of microscopic states for the corresponding (d + 1)-dimensional classical system. Under the static approximation, differential equations with respect to macroscopic order parameters are explicitly obtained from the master equation that describes the microscopic-law. In the steady state, we show that the equations are identical to the saddle point equations for the equilibrium state of the same system. The equation for the dynamical Ising model is recovered in the classical limit. We also check the validity of the static approximation by making use of computer simulations for finite size systems and discuss several possible extensions of our approach to disordered spin systems for statistical-mechanical informatics. Especially, we shall use our procedure to evaluate the decoding process of Bayesian image restoration. With the assistance of the concept of dynamical replica theory (the DRT), we derive the zero-temperature flow equation of image restoration measure showing some 'non-monotonic' behaviour in its time evolution.

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

International Nuclear Information System (INIS)

Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

2014-01-01

In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

Validation of the BUGJEFF311.BOLIB, BUGENDF70.BOLIB and BUGLE-B7 broad-group libraries on the PCA-Replica (H2O/Fe) neutron shielding benchmark experiment

OpenAIRE

Pescarini Massimo; Orsi Roberto; Frisoni Manuela

2016-01-01

The PCA-Replica 12/13 (H2O/Fe) neutron shielding benchmark experiment was analysed using the TORT-3.2 3D SN code. PCA-Replica reproduces a PWR ex-core radial geometry with alternate layers of water and steel including a pressure vessel simulator. Three broad-group coupled neutron/photon working cross section libraries in FIDO-ANISN format with the same energy group structure (47 n + 20 γ) and based on different nuclear data were alternatively used: the ENEA BUGJEFF311.BOLIB (JEFF-3.1.1) and U...

Flow field analysis in a compliant acinus replica model using particle image velocimetry (PIV).

Science.gov (United States)

Berg, Emily J; Weisman, Jessica L; Oldham, Michael J; Robinson, Risa J

2010-04-19

Inhaled particles reaching the alveolar walls have the potential to cross the blood-gas barrier and enter the blood stream. Experimental evidence of pulmonary dosimetry, however, cannot be explained by current whole lung dosimetry models. Numerical and experimental studies shed some light on the mechanisms of particle transport, but realistic geometries have not been investigated. In this study, a three dimensional expanding model including two generations of respiratory bronchioles and five terminal alveolar sacs was created from a replica human lung cast. Flow visualization techniques were employed to quantify the fluid flow while utilizing streamlines to evaluate recirculation. Pathlines were plotted to track the fluid motion and estimate penetration depth of inhaled air. This study provides evidence that the two generations immediately proximal to the terminal alveolar sacs do not have recirculating eddies, even for intense breathing. Results of Peclet number calculations indicate that substantial convective motion is present in vivo for the case of deep breathing, which significantly increases particle penetration into the alveoli. However, particle diffusion remains the dominant mechanism of particle transport over convection, even for intense breathing because inhaled particles do not reach the alveolar wall in a single breath by convection alone. Examination of the velocity fields revealed significant uneven ventilation of the alveoli during a single breath, likely due to variations in size and location. This flow field data, obtained from replica model geometry with realistic breathing conditions, provides information to better understand fluid and particle behavior in the acinus region of the lung. Copyright 2009 Elsevier Ltd. All rights reserved.

Replica symmetry breaking in short range spin glasses: A review of the theoretical foundations and of the numerical evidence

International Nuclear Information System (INIS)

Marinari, E.; Zuliani, F.; Parisi, G.; Ricci-Tersenghi, F.; Ruiz-Lorenzo, J.J.

2000-04-01

We discuss Replica Symmetry Breaking (RSB) in Spin Glasses. We present an update about the state of the matter, both from the analytical and from the numerical point of view. We put a particular attention in discussing the difficulties stressed by Newman and Stein concerning the problem of constructing pure states in spin glass systems. We mainly discuss about what happens in finite dimensional, realistic spin glasses. Together with a detailed review of some of most important features, facts, data, phenomena, we present some new theoretical ideas and numerical results. We discuss among others the basic idea of the RSB theory, correlation functions, interfaces, overlaps, pure states, random field and the dynamical approach. We present new numerical results for the behavior of coupled replicas and about the numerical verification of sum rules, and we review some of the available numerical results that we consider of larger importance (for example the determination of the phase transition point, the correlation functions, the window overlaps, the dynamical behavior of the system). (author)

Anti-stiction coating of PDMS moulds for rapid microchannel fabrication by double replica moulding

DEFF Research Database (Denmark)

Zhuang, Guisheng; Kutter, Jörg Peter

2011-01-01

), which resulted in an anti-stiction layer for the improved release after PDMS casting. The deposition of FDTS on an O2 plasma-activated surface of PDMS produced a reproducible and well-performing anti-stiction monolayer of fluorocarbon, and we used the FDTS-coated moulds as micro-masters for rapid......In this paper, we report a simple and precise method to rapidly replicate master structures for fast microchannel fabrication by double replica moulding of polydimethylsiloxane (PDMS). A PDMS mould was surface-treated by vapour phase deposition of 1H,1H,2H,2H-perfluorodecyltrichlorosilane (FDTS...

Exchange bias of patterned systems: Model and numerical simulation

International Nuclear Information System (INIS)

Garcia, Griselda; Kiwi, Miguel; Mejia-Lopez, Jose; Ramirez, Ricardo

2010-01-01

The magnitude of the exchange bias field of patterned systems exhibits a notable increase in relation to the usual bilayer systems, where a continuous ferromagnetic film is deposited on an antiferromagnet insulator. Here we develop a model, and implement a Monte Carlo calculation, to interpret the experimental observations which is consistent with experimental results, on the basis of assuming a small fraction of spins pinned ferromagnetically in the antiferromagnetic interface layer.

Magnetic properties in kagomé lattice with RKKY interaction: A Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63, 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2016-03-01

The magnetic properties of the kagomé lattice have been studied with Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange interactions in a spin-7/2 Ising model using Monte Carlo simulations. The RKKY interaction between the two magnetic layers is considered for different distances. The magnetizations and magnetic susceptibilities of this lattice are given for different triquadratic interactions around each triangular face. The critical temperature is obtained for a fixed size. The magnetic hysteresis cycle of kagomé lattice with RKKY interactions is obtained for different temperatures and for different crystal field with a fixed size of nonmagnetic layer. - Highlights: • We study the RKKY interaction in kagomé lattice using the Monte Carlo simulations. • The transition temperature is obtained for kagomé lattice with RKKY interaction. • The coercive field is obtained for kagomé lattice with RKKY interaction.

Evaluating the Use of Synthetic Replicas for SEM Identification of Bloodstains (with Emphasis on Archaeological and Ethnographic Artifacts).

Science.gov (United States)

Hortolà, Policarp

2015-12-01

Some archaeological or ethnographic specimens are unavailable for direct examination using a scanning electron microscope (SEM) due to methodological obstacles or legal issues. In order to assess the feasibility of using SEM synthetic replicas for the identification of bloodstains (BSs) via morphology of red blood cells (RBCs), three fragments of different natural raw material (inorganic, stone; plant, wood; animal, shell) were smeared with peripheral human blood. Afterwards, molds and casts of the bloodstained areas were made using vinyl polysiloxane (VPS) silicone impression and polyurethane (PU) resin casting material, respectively. Then, the original samples and the resulting casts were coated with gold and examined in secondary-electron mode using a high-vacuum SEM. Results suggest that PU resin casts obtained from VPS silicone molds can preserve RBC morphology in BSs, and consequently that synthetic replicas are feasible for SEM identification of BSs on cultural heritage specimens made of natural raw materials. Although the focus of this study was on BSs, the method reported in this paper may be applicable to organic residues other than blood, as well as to the surface of other specimens when, for any reason, the original is unavailable for an SEM.

Exploring Monte Carlo methods

CERN Document Server

Dunn, William L

2012-01-01

Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble

Specialized Monte Carlo codes versus general-purpose Monte Carlo codes

International Nuclear Information System (INIS)

Moskvin, Vadim; DesRosiers, Colleen; Papiez, Lech; Lu, Xiaoyi

2002-01-01

The possibilities of Monte Carlo modeling for dose calculations and optimization treatment are quite limited in radiation oncology applications. The main reason is that the Monte Carlo technique for dose calculations is time consuming while treatment planning may require hundreds of possible cases of dose simulations to be evaluated for dose optimization. The second reason is that general-purpose codes widely used in practice, require an experienced user to customize them for calculations. This paper discusses the concept of Monte Carlo code design that can avoid the main problems that are preventing wide spread use of this simulation technique in medical physics. (authors)

The Membranes of the Basal Labyrinth in Kidney Cells of the Stickleback, Gasterosteus aculeatus, Studied in Ultrathin Sections and Freeze-Etch Replicas

NARCIS (Netherlands)

Wendelaar Bonga, S.E.; Veenhuis, M.

1974-01-01

The structure of the basal labyrinth in kidney cells of freshwater sticklebacks was studied in ultrathin sections (after fixation with permanganate, osmium tetroxide, and combinations of glutaraldehyde with osmium tetroxide) and in freeze-etch replicas (after pretreatment with glutaraldehyde and/or

Monte Carlo principles and applications

Energy Technology Data Exchange (ETDEWEB)

Raeside, D E [Oklahoma Univ., Oklahoma City (USA). Health Sciences Center

1976-03-01

The principles underlying the use of Monte Carlo methods are explained, for readers who may not be familiar with the approach. The generation of random numbers is discussed, and the connection between Monte Carlo methods and random numbers is indicated. Outlines of two well established Monte Carlo sampling techniques are given, together with examples illustrating their use. The general techniques for improving the efficiency of Monte Carlo calculations are considered. The literature relevant to the applications of Monte Carlo calculations in medical physics is reviewed.

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Energy Technology Data Exchange (ETDEWEB)

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lilienfeld, O. Anatole von [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439 (United States)

2015-05-14

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

Monte Carlo simulations of a ferromagnetic-FeF2 system

International Nuclear Information System (INIS)

Billoni, Orlando V.; Tamarit, Francisco A.; Cannas, Sergio A.

2006-01-01

In this work, we perform Monte Carlo simulations to study the magnetization reversal mechanism in ferromagnetic thin films on FeF 2 . In particular, we emulate a bilayer AFM/FM structure, where the AFM interface corresponds to an uncompensated (100) plane. The magnetic moments are modeled by classical Heisenberg spin variables. Our analysis focus on the role of the exchange interaction J AF between the FM spins and the spins belonging to the AFM interface on the reversal mechanisms of the magnetization. By simulating hysteresis loops we study the effect of temperature on the bias field

11th International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing

CERN Document Server

Nuyens, Dirk

2016-01-01

This book presents the refereed proceedings of the Eleventh International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing that was held at the University of Leuven (Belgium) in April 2014. These biennial conferences are major events for Monte Carlo and quasi-Monte Carlo researchers. The proceedings include articles based on invited lectures as well as carefully selected contributed papers on all theoretical aspects and applications of Monte Carlo and quasi-Monte Carlo methods. Offering information on the latest developments in these very active areas, this book is an excellent reference resource for theoreticians and practitioners interested in solving high-dimensional computational problems, arising, in particular, in finance, statistics and computer graphics.

Cumulant expansions for measuring water exchange using diffusion MRI

Science.gov (United States)

Ning, Lipeng; Nilsson, Markus; Lasič, Samo; Westin, Carl-Fredrik; Rathi, Yogesh

2018-02-01

The rate of water exchange across cell membranes is a parameter of biological interest and can be measured by diffusion magnetic resonance imaging (dMRI). In this work, we investigate a stochastic model for the diffusion-and-exchange of water molecules. This model provides a general solution for the temporal evolution of dMRI signal using any type of gradient waveform, thereby generalizing the signal expressions for the Kärger model. Moreover, we also derive a general nth order cumulant expansion of the dMRI signal accounting for water exchange, which has not been explored in earlier studies. Based on this analytical expression, we compute the cumulant expansion for dMRI signals for the special case of single diffusion encoding (SDE) and double diffusion encoding (DDE) sequences. Our results provide a theoretical guideline on optimizing experimental parameters for SDE and DDE sequences, respectively. Moreover, we show that DDE signals are more sensitive to water exchange at short-time scale but provide less attenuation at long-time scale than SDE signals. Our theoretical analysis is also validated using Monte Carlo simulations on synthetic structures.

Autotransplantation of premolars with a 3-dimensional printed titanium replica of the donor tooth functioning as a surgical guide: proof of concept

NARCIS (Netherlands)

Verweij, J.P.; Moin, D.A.; Mensink, G.; Nijkamp, P.; Wismeijer, D.; van Merkesteyn, J.P.R.

2016-01-01

Purpose: Autotransplantation of premolars is a good treatment option for young patients who have missing teeth. This study evaluated the use of a preoperatively 3-dimensional (3D)-printed replica of the donor tooth that functions as a surgical guide during autotransplantation. Materials and Methods:

Monte Carlo simulations of the Spin-2 Blume-Emery-Griffiths model

International Nuclear Information System (INIS)

Iwashita, Takashi; Uragami, Kakuko; Muraoka, Yoshinori; Kinoshita, Takehiro; Idogaki, Toshihiro

2010-01-01

The magnetic properties of the spin S = 2 Ising system with the bilinear exchange interaction J 1 S iz S jz , the biquadratic exchange interaction J 2 S iz 2 S jz 2 and the single-ion anisotropy DS iz 2 are discussed by making use of the Monte Carlo (MC) simulation for the magnetization z >, sub-lattice magnetizations z (A)> and z (B)>, the magnetic specific heat C M and spin structures. This Ising spin system of S = 2 with interactions J 1 and J 2 and with anisotropy D corresponds to the spin-2 Blume-Emery-Griffiths model. The phase diagram of this Ising spin system on a two-dimensional square lattice has been obtained for exchange parameter J 2 /J 1 and anisotropy parameter D/J 1 . The shapes of the temperature dependence of sublattice magnetizations z (A)> and z (B)> are related with abnormal behavior of temperature dependence of z > at low temperatures and affected significantly by the single-ion anisotropy D. The staggered quadrupolar (SQ) ordering turns out to be different largely between Ising systems with the single-ion anisotropy (D ≠ 0) and without the one (D 0).

Contributions at the Tripoli Monte Carlo code qualifying on critical experiences and at neutronic interaction study of fissile units

International Nuclear Information System (INIS)

Nouri, A.

1994-01-01

Criticality studies in nuclear fuel cycle are based on Monte Carlo method. These codes use multigroup cross sections which can verify by experimental configurations or by use of reference codes such Tripoli 2. In this Tripoli 2 code nuclear data are errors attached and asked for experimental studies with critical experiences. This is one of the aim of this thesis. To calculate the keff of interacted fissile units we have used the multigroup Monte Carlo code Moret with convergence problems. A new estimator of reactions rates permit to better approximate the neutrons exchange between units and a new importance function has been tested. 2 annexes

Quantum Monte Carlo simulation for S=1 Heisenberg model with uniaxial anisotropy

International Nuclear Information System (INIS)

Tsukamoto, Mitsuaki; Batista, Cristian; Kawashima, Naoki

2007-01-01

We perform quantum Monte Carlo simulations for S=1 Heisenberg model with an uniaxial anisotropy. The system exhibits a phase transition as we vary the anisotropy and a long range order appears at a finite temperature when the exchange interaction J is comparable to the uniaxial anisotropy D. We investigate quantum critical phenomena of this model and obtain the line of the phase transition which approaches a power-law with logarithmic corrections at low temperature. We derive the form of logarithmic corrections analytically and compare it to our simulation results

Monte Carlo study of internal energy and specific heat of a nano-graphene bilayer in a longitudinal magnetic field

Energy Technology Data Exchange (ETDEWEB)

Luo, Xiao-hong; Wang, Wei, E-mail: ww9803@126.com; Chen, Dong-dong; Xu, Si-yuan

2016-06-15

The thermodynamic properties of a nano-graphene bilayer, consisting of the upper layer A of spin-3/2 with antiferromagnetic intralayer exchange coupling and the bottom layer B of spin-5/2 with ferromagnetic intralayer exchange coupling, have been studied by the use of Monte Carlo simulation. We find a number of characteristic phenomena. The effects of the exchange coupling, the single-ion anisotropy and the longitudinal magnetic field on the internal energy, the specific heat and the blocking temperature of the mixed-spin bilayer system have been investigated in detail. The internal energy and the specific heat profiles are clarified. In particular, we have found that the specific heat curve may show two peaks phenomenon for appropriate values of the system parameters.

Enhancing dry adhesives and replica molding with ethyl cyano-acrylate

International Nuclear Information System (INIS)

Bovero, E; Menon, C

2014-01-01

The use of cyano-acrylate to improve the performance of dry adhesives and their method of fabrication is investigated. Specifically, the contributions of this work are: (1) a new adhesion method to adhere to a large variety of surfaces, (2) a strategy to increase the compliance of dry adhesives, and (3) an improved fabrication process for micro-structured dry adhesives based on replica molding. For the first contribution, the adhesion method consists of anchoring a micro-structured dry adhesive to a surface through a layer of hardened ethyl cyano-acrylate (ECA). This method increases the adhesion of the orders of magnitude at the expense of leaving residue after detachment. However, this method preserves reusability. For the second contribution, a double-sided dry adhesive is obtained by introducing a substrate with a millimeter-sized pillar structure, which enabled further increasing adhesion. For the third contribution, an ECA layer is used as a mold for the fabrication of new adhesives. These new types of molds proved able to produce dry adhesives with high reproducibility and low degradation. (paper)

On the use of stochastic approximation Monte Carlo for Monte Carlo integration

KAUST Repository

Liang, Faming

2009-03-01

The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration via a dynamically weighted estimator by calling some results from the literature of nonhomogeneous Markov chains. Our numerical results indicate that SAMC can yield significant savings over conventional Monte Carlo algorithms, such as the Metropolis-Hastings algorithm, for the problems for which the energy landscape is rugged. © 2008 Elsevier B.V. All rights reserved.

On the use of stochastic approximation Monte Carlo for Monte Carlo integration

KAUST Repository

Liang, Faming

2009-01-01

The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration

An evaluation of solution algorithms and numerical approximation methods for modeling an ion exchange process

Science.gov (United States)

Bu, Sunyoung; Huang, Jingfang; Boyer, Treavor H.; Miller, Cass T.

2010-07-01

The focus of this work is on the modeling of an ion exchange process that occurs in drinking water treatment applications. The model formulation consists of a two-scale model in which a set of microscale diffusion equations representing ion exchange resin particles that vary in size and age are coupled through a boundary condition with a macroscopic ordinary differential equation (ODE), which represents the concentration of a species in a well-mixed reactor. We introduce a new age-averaged model (AAM) that averages all ion exchange particle ages for a given size particle to avoid the expensive Monte-Carlo simulation associated with previous modeling applications. We discuss two different numerical schemes to approximate both the original Monte-Carlo algorithm and the new AAM for this two-scale problem. The first scheme is based on the finite element formulation in space coupled with an existing backward difference formula-based ODE solver in time. The second scheme uses an integral equation based Krylov deferred correction (KDC) method and a fast elliptic solver (FES) for the resulting elliptic equations. Numerical results are presented to validate the new AAM algorithm, which is also shown to be more computationally efficient than the original Monte-Carlo algorithm. We also demonstrate that the higher order KDC scheme is more efficient than the traditional finite element solution approach and this advantage becomes increasingly important as the desired accuracy of the solution increases. We also discuss issues of smoothness, which affect the efficiency of the KDC-FES approach, and outline additional algorithmic changes that would further improve the efficiency of these developing methods for a wide range of applications.

Contribution of terms containing Z-boson exchange to the luminosity measurements at LEP

Science.gov (United States)

Beenakker, W.; Pietrzyk, B.

1992-12-01

We have investigated the contribution of terms containing Z-boson exchange to the luminosity measurements at LEP. Comparing the Monte Carlo program BABAMC and the semi-analytical program ALIBABA, we have determined the technical precision of the corresponding O( α) calculation in BABAMC to be 0.03%. Using the ALIBABA program we have assessed the higher-order corrections to these Z-boson exchange contributions to be of the order of 0.1% for the present luminosity measurements. The total theoretical error on the luminosity calculation for LEP experiments is at present not larger than 0.3%.

Obtain ceramic porous alumina-zirconia by replica method calcium phosphate coated

International Nuclear Information System (INIS)

Silva, A.D.R.; Rigoli, W.R.; Osiro, Denise; Pallone, E.M.J.A.

2016-01-01

Biomaterials used in bone replacement, including porous bioceramics, are often used as support structure for bone formation and repair. The porous bioceramics are used because present features as biocompatibility, high porosity and pore morphology that confer adequate mechanical strength and induce bone growth. In this work were obtained porous specimens of alumina containing 5% by inclusion of volume of zirconia produced by the replica method. The porous specimens had its surface chemically treated with phosphoric acid and were coated with calcium phosphate. The coating was performed using the biomimetic method during 14 days and an initial pH of 6.1. The porous specimens were characterized using the follow techniques: porosity, axial compression tests, microtomography, scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and pH measurements SBF solution. The results showed specimens with suitable pore morphology for application as biomaterial, and even a reduced time of incubation favored the calcium phosphate phases formation on the material surfaces. (author)

Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

Science.gov (United States)

Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

2017-02-28

The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

Uncertainty quantification of surface-water/groundwater exchange estimates in large wetland systems using Python

Science.gov (United States)

Hughes, J. D.; Metz, P. A.

2014-12-01

Most watershed studies include observation-based water budget analyses to develop first-order estimates of significant flow terms. Surface-water/groundwater (SWGW) exchange is typically assumed to be equal to the residual of the sum of inflows and outflows in a watershed. These estimates of SWGW exchange, however, are highly uncertain as a result of the propagation of uncertainty inherent in the calculation or processing of the other terms of the water budget, such as stage-area-volume relations, and uncertainties associated with land-cover based evapotranspiration (ET) rate estimates. Furthermore, the uncertainty of estimated SWGW exchanges can be magnified in large wetland systems that transition from dry to wet during wet periods. Although it is well understood that observation-based estimates of SWGW exchange are uncertain it is uncommon for the uncertainty of these estimates to be directly quantified. High-level programming languages like Python can greatly reduce the effort required to (1) quantify the uncertainty of estimated SWGW exchange in large wetland systems and (2) evaluate how different approaches for partitioning land-cover data in a watershed may affect the water-budget uncertainty. We have used Python with the Numpy, Scipy.stats, and pyDOE packages to implement an unconstrained Monte Carlo approach with Latin Hypercube sampling to quantify the uncertainty of monthly estimates of SWGW exchange in the Floral City watershed of the Tsala Apopka wetland system in west-central Florida, USA. Possible sources of uncertainty in the water budget analysis include rainfall, ET, canal discharge, and land/bathymetric surface elevations. Each of these input variables was assigned a probability distribution based on observation error or spanning the range of probable values. The Monte Carlo integration process exposes the uncertainties in land-cover based ET rate estimates as the dominant contributor to the uncertainty in SWGW exchange estimates. We will discuss

Robust Adaptive Photon Tracing using Photon Path Visibility

DEFF Research Database (Denmark)

Hachisuka, Toshiya; Jensen, Henrik Wann

2011-01-01

We present a new adaptive photon tracing algorithm which can handle illumination settings that are considered difficult for photon tracing approaches such as outdoor scenes, close-ups of a small part of an illuminated region, and illumination coming through a small gap. The key contribution in our...... algorithm is the use of visibility of photon path as the importance function which ensures that our sampling algorithm focuses on paths that are visible from the given viewpoint. Our sampling algorithm builds on two recent developments in Markov chain Monte Carlo methods: adaptive Markov chain sampling...... and replica exchange. Using these techniques, each photon path is adaptively mutated and it explores the sampling space efficiently without being stuck at a local peak of the importance function. We have implemented this sampling approach in the progressive photon mapping algorithm which provides visibility...

Three-Dimensional (X,Y,Z) Deterministic Analysis of the PCA-Replica Neutron Shielding Benchmark Experiment using the TORT-3.2 Code and Group Cross Section Libraries for LWR Shielding and Pressure Vessel Dosimetry

OpenAIRE

Pescarini Massimo; Orsi Roberto; Frisoni Manuela

2016-01-01

The PCA-Replica 12/13 (H2O/Fe) neutron shielding benchmark experiment was analysed using the ORNL TORT-3.2 3D SN code. PCA-Replica, specifically conceived to test the accuracy of nuclear data and transport codes employed in LWR shielding and radiation damage calculations, reproduces a PWR ex-core radial geometry with alternate layers of water and steel including a PWR pressure vessel simulator. Three broad-group coupled neutron/photon working cross section libraries in FIDO-ANISN format with ...

Protein folding simulations by generalized-ensemble algorithms.

Science.gov (United States)

Yoda, Takao; Sugita, Yuji; Okamoto, Yuko

2014-01-01

In the protein folding problem, conventional simulations in physical statistical mechanical ensembles, such as the canonical ensemble with fixed temperature, face a great difficulty. This is because there exist a huge number of local-minimum-energy states in the system and the conventional simulations tend to get trapped in these states, giving wrong results. Generalized-ensemble algorithms are based on artificial unphysical ensembles and overcome the above difficulty by performing random walks in potential energy, volume, and other physical quantities or their corresponding conjugate parameters such as temperature, pressure, etc. The advantage of generalized-ensemble simulations lies in the fact that they not only avoid getting trapped in states of energy local minima but also allows the calculations of physical quantities as functions of temperature or other parameters from a single simulation run. In this article we review the generalized-ensemble algorithms. Four examples, multicanonical algorithm, replica-exchange method, replica-exchange multicanonical algorithm, and multicanonical replica-exchange method, are described in detail. Examples of their applications to the protein folding problem are presented.

Vectorized Monte Carlo

International Nuclear Information System (INIS)

Brown, F.B.

1981-01-01

Examination of the global algorithms and local kernels of conventional general-purpose Monte Carlo codes shows that multigroup Monte Carlo methods have sufficient structure to permit efficient vectorization. A structured multigroup Monte Carlo algorithm for vector computers is developed in which many particle events are treated at once on a cell-by-cell basis. Vectorization of kernels for tracking and variance reduction is described, and a new method for discrete sampling is developed to facilitate the vectorization of collision analysis. To demonstrate the potential of the new method, a vectorized Monte Carlo code for multigroup radiation transport analysis was developed. This code incorporates many features of conventional general-purpose production codes, including general geometry, splitting and Russian roulette, survival biasing, variance estimation via batching, a number of cutoffs, and generalized tallies of collision, tracklength, and surface crossing estimators with response functions. Predictions of vectorized performance characteristics for the CYBER-205 were made using emulated coding and a dynamic model of vector instruction timing. Computation rates were examined for a variety of test problems to determine sensitivities to batch size and vector lengths. Significant speedups are predicted for even a few hundred particles per batch, and asymptotic speedups by about 40 over equivalent Amdahl 470V/8 scalar codes arepredicted for a few thousand particles per batch. The principal conclusion is that vectorization of a general-purpose multigroup Monte Carlo code is well worth the significant effort required for stylized coding and major algorithmic changes

Obtain ceramic porous alumina-zirconia by replica method calcium phosphate coated; Oobtencao de ceramicas porosas de alumina-zirconia pelo metodo da replica recobertas com fosfato de calcio

Energy Technology Data Exchange (ETDEWEB)

Silva, A.D.R.; Rigoli, W.R.; Osiro, Denise; Pallone, E.M.J.A., E-mail: adinizrs@yahoo.com.br [Universidade de Sao Paulo (FZEA/USP), Pirassununga, SP (Brazil). Faculdade de Zootecnia e Engenharia de Alimentos; Lobo, A.O. [Universidade do Vale do Paraiba (UNIVAP), Sao Jose dos Campos, SP (Brazil)

2016-07-01

Biomaterials used in bone replacement, including porous bioceramics, are often used as support structure for bone formation and repair. The porous bioceramics are used because present features as biocompatibility, high porosity and pore morphology that confer adequate mechanical strength and induce bone growth. In this work were obtained porous specimens of alumina containing 5% by inclusion of volume of zirconia produced by the replica method. The porous specimens had its surface chemically treated with phosphoric acid and were coated with calcium phosphate. The coating was performed using the biomimetic method during 14 days and an initial pH of 6.1. The porous specimens were characterized using the follow techniques: porosity, axial compression tests, microtomography, scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and pH measurements SBF solution. The results showed specimens with suitable pore morphology for application as biomaterial, and even a reduced time of incubation favored the calcium phosphate phases formation on the material surfaces. (author)

Adjoint electron Monte Carlo calculations

International Nuclear Information System (INIS)

Jordan, T.M.

1986-01-01

Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

Monte Carlo: Basics

OpenAIRE

Murthy, K. P. N.

2001-01-01

An introduction to the basics of Monte Carlo is given. The topics covered include, sample space, events, probabilities, random variables, mean, variance, covariance, characteristic function, chebyshev inequality, law of large numbers, central limit theorem (stable distribution, Levy distribution), random numbers (generation and testing), random sampling techniques (inversion, rejection, sampling from a Gaussian, Metropolis sampling), analogue Monte Carlo and Importance sampling (exponential b...

The Monts d'Arree CLI

International Nuclear Information System (INIS)

2012-10-01

This document gathers numerous reports published by the CLI (Local Commission of Information) associated with the basic nuclear installation located in Brennilis, and also documents concerning this installation published by other actors (notably ASN, EDF). After a presentation of the CLI members, documents are gathered by themes: News (10 documents: reports of CLI sessions from January to October 2012, presentations by EDF and ASN), CLI operation (7 documents: creation order, members, internal regulation, site presentation, activity reports for 2009, 2010 and 2011), Works during consultation and public inquiry in 2009 (10 documents: mails exchanged between the CLI and different authorities, technical reports, report, opinion and conclusion of the inquiry commission, public meeting), consultation of the ASN on technical requirement project (notably with respect to water sampling and to releases by the power station), information on the Monts d'Arree site (22 documents: technical reports, information reports, radio-ecological investigation, environmental survey, mails by the different actors, i.e., the CLI, EDF, ASN), and reports of CLI plenary sessions (17 documents: reports from January 2009 to October 2012)

Effect of boundary conditions on the strength and deformability of replicas of natural fractures in welded tuff: Data analysis

International Nuclear Information System (INIS)

Wibowo, J.; Amadei, B.; Sture, S.

1994-04-01

Assessing the shear behavior of intact rock ampersand rock fractures is an important issue in the design of a potential nuclear waste repository at Yucca Mountain Nevada. Cyclic direct shear experiments were conducted on replicas of three natural fractures and a laboratory-developed tensile fracture of welded tuff. The tests were carried out under constant normal loads or constant normal stiffnesses with different initial normal load levels. Each test consisted of five cycles of forward and reverse shear motion. Based on the results of the shear tests conducted under constant normal load, the shear behavior of the joint replicas tested under constant normal stiffness was predicted by using the graphical analysis method of Saeb (1989), and Amadei and Saeb (1990). Comparison between the predictions and the actual constant stiffness direct shear experiment results can be found in a report by Wibowo et al. (1993b). Results of the constant normal load shear experiments are analyzed using several constitutive models proposed in the rock mechanics literature for joint shear strength, dilatancy, and joint surface damage. It is shown that some of the existing models have limitations. New constitutive models are proposed and are included in a mathematical analysis tool that can be used to predict joint behavior under various boundary conditions

MORSE Monte Carlo code

International Nuclear Information System (INIS)

Cramer, S.N.

1984-01-01

The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described

Vibrational deactivation and atom exchange in O(3P)+CO(X 1Σ+) collisions

International Nuclear Information System (INIS)

Kelley, J.D.; Thommarson, R.L.

1977-01-01

A quasiclassical Monte Carlo averaged trajectory study of the ground-state O, CO collision system is presented. An ''effective'' adiabatic potential surface is constructed using pertinent theoretical and experimental data. Vibrational deactivation rates for CO(v=1, 3) and atom exchange rates for CO(v=0, 1, 3) are calculated and compared with experimental data. The high-temperature (400 K< T<2000 K) and low-temperature (270 K< T<400 K) CO deactivation data, and the low-temperature (300 K< T<400 K) atom exchange data are all fit reasonably well by the calculation. However, comparison of the deactivation data to the atom exchange data suggests that at temperatures below 400 K an additional nonadiabatic mechanism may be contributing to the overall deactivation rate

Pion emission from the T2K replica target: method, results and application

CERN Document Server

Abgrall, N.; Anticic, T.; Antoniou, N.; Argyriades, J.; Baatar, B.; Blondel, A.; Blumer, J.; Bogomilov, M.; Bravar, A.; Brooks, W.; Brzychczyk, J.; Bubak, A.; Bunyatov, S.A.; Busygina, O.; Christakoglou, P.; Chung, P.; Czopowicz, T.; Davis, N.; Debieux, S.; Di Luise, S.; Dominik, W.; Dumarchez, J.; Dynowski, K.; Engel, R.; Ereditato, A.; Esposito, L.S.; Feofilov, G.A.; Fodor, Z.; Ferrero, A.; Fulop, A.; Gazdzicki, M.; Golubeva, M.; Grabez, B.; Grebieszkow, K.; Grzeszczuk, A.; Guber, F.; Haesler, A.; Hakobyan, H.; Hasegawa, T.; Idczak, R.; Igolkin, S.; Ivanov, Y.; Ivashkin, A.; Kadija, K.; Kapoyannis, A.; Katrynska, N.; Kielczewska, D.; Kikola, D.; Kirejczyk, M.; Kisiel, J.; Kiss, T.; Kleinfelder, S.; Kobayashi, T.; Kochebina, O.; Kolesnikov, V.I.; Kolev, D.; Kondratiev, V.P.; Korzenev, A.; Kowalski, S.; Krasnoperov, A.; Kuleshov, S.; Kurepin, A.; Lacey, R.; Larsen, D.; Laszlo, A.; Lyubushkin, V.V.; Mackowiak-Pawlowska, M.; Majka, Z.; Maksiak, B.; Malakhov, A.I.; Maletic, D.; Marchionni, A.; Marcinek, A.; Maris, I.; Marin, V.; Marton, K.; Matulewicz, T.; Matveev, V.; Melkumov, G.L.; Messina, M.; Mrowczynski, St.; Murphy, S.; Nakadaira, T.; Nishikawa, K.; Palczewski, T.; Palla, G.; Panagiotou, A.D.; Paul, T.; Peryt, W.; Petukhov, O.; Planeta, R.; Pluta, J.; Popov, B.A.; Posiadala, M.; Pulawski, S.; Puzovic, J.; Rauch, W.; Ravonel, M.; Renfordt, R.; Robert, A.; Rohrich, D.; Rondio, E.; Rossi, B.; Roth, M.; Rubbia, A.; Rustamov, A.; Rybczynski, M.; Sadovsky, A.; Sakashita, K.; Savic, M.; Sekiguchi, T.; Seyboth, P.; Shibata, M.; Sipos, M.; Skrzypczak, E.; Slodkowski, M.; Staszel, P.; Stefanek, G.; Stepaniak, J.; Strabel, C.; Strobele, H.; Susa, T.; Szuba, M.; Tada, M.; Taranenko, A.; Tereshchenko, V.; Tolyhi, T.; Tsenov, R.; Turko, L.; Ulrich, R.; Unger, M.; Vassiliou, M.; Veberic, D.; Vechernin, V.V.; Vesztergombi, G.; Wilczek, A.; Wlodarczyk, Z.; Wojtaszek-Szwarc, A.; Wyszynski, O.; Zambelli, L.; Zipper, W.; Hartz, M.; Ichikawa, A.K.; Kubo, H.; Marino, A.D.; Matsuoka, K.; Murakami, A.; Nakaya, T.; Suzuki, K.; Yuan, T.; Zimmerman, E.D.

2013-01-01

The T2K long-baseline neutrino oscillation experiment in Japan needs precise predictions of the initial neutrino flux. The highest precision can be reached based on detailed measurements of hadron emission from the same target as used by T2K exposed to a proton beam of the same kinetic energy of 30 GeV. The corresponding data were recorded in 2007-2010 by the NA61/SHINE experiment at the CERN SPS using a replica of the T2K graphite target. In this paper details of the experiment, data taking, data analysis method and results from the 2007 pilot run are presented. Furthermore, the application of the NA61/SHINE measurements to the predictions of the T2K initial neutrino flux is described and discussed.

A Dual-Channel Acquisition Method Based on Extended Replica Folding Algorithm for Long Pseudo-Noise Code in Inter-Satellite Links.

Science.gov (United States)

Zhao, Hongbo; Chen, Yuying; Feng, Wenquan; Zhuang, Chen

2018-05-25

Inter-satellite links are an important component of the new generation of satellite navigation systems, characterized by low signal-to-noise ratio (SNR), complex electromagnetic interference and the short time slot of each satellite, which brings difficulties to the acquisition stage. The inter-satellite link in both Global Positioning System (GPS) and BeiDou Navigation Satellite System (BDS) adopt the long code spread spectrum system. However, long code acquisition is a difficult and time-consuming task due to the long code period. Traditional folding methods such as extended replica folding acquisition search technique (XFAST) and direct average are largely restricted because of code Doppler and additional SNR loss caused by replica folding. The dual folding method (DF-XFAST) and dual-channel method have been proposed to achieve long code acquisition in low SNR and high dynamic situations, respectively, but the former is easily affected by code Doppler and the latter is not fast enough. Considering the environment of inter-satellite links and the problems of existing algorithms, this paper proposes a new long code acquisition algorithm named dual-channel acquisition method based on the extended replica folding algorithm (DC-XFAST). This method employs dual channels for verification. Each channel contains an incoming signal block. Local code samples are folded and zero-padded to the length of the incoming signal block. After a circular FFT operation, the correlation results contain two peaks of the same magnitude and specified relative position. The detection process is eased through finding the two largest values. The verification takes all the full and partial peaks into account. Numerical results reveal that the DC-XFAST method can improve acquisition performance while acquisition speed is guaranteed. The method has a significantly higher acquisition probability than folding methods XFAST and DF-XFAST. Moreover, with the advantage of higher detection

A Dual-Channel Acquisition Method Based on Extended Replica Folding Algorithm for Long Pseudo-Noise Code in Inter-Satellite Links

Directory of Open Access Journals (Sweden)

Hongbo Zhao

2018-05-01

Full Text Available Inter-satellite links are an important component of the new generation of satellite navigation systems, characterized by low signal-to-noise ratio (SNR, complex electromagnetic interference and the short time slot of each satellite, which brings difficulties to the acquisition stage. The inter-satellite link in both Global Positioning System (GPS and BeiDou Navigation Satellite System (BDS adopt the long code spread spectrum system. However, long code acquisition is a difficult and time-consuming task due to the long code period. Traditional folding methods such as extended replica folding acquisition search technique (XFAST and direct average are largely restricted because of code Doppler and additional SNR loss caused by replica folding. The dual folding method (DF-XFAST and dual-channel method have been proposed to achieve long code acquisition in low SNR and high dynamic situations, respectively, but the former is easily affected by code Doppler and the latter is not fast enough. Considering the environment of inter-satellite links and the problems of existing algorithms, this paper proposes a new long code acquisition algorithm named dual-channel acquisition method based on the extended replica folding algorithm (DC-XFAST. This method employs dual channels for verification. Each channel contains an incoming signal block. Local code samples are folded and zero-padded to the length of the incoming signal block. After a circular FFT operation, the correlation results contain two peaks of the same magnitude and specified relative position. The detection process is eased through finding the two largest values. The verification takes all the full and partial peaks into account. Numerical results reveal that the DC-XFAST method can improve acquisition performance while acquisition speed is guaranteed. The method has a significantly higher acquisition probability than folding methods XFAST and DF-XFAST. Moreover, with the advantage of higher

The use of extraction and electronic diffraction replicas for precipitates characterization in welded Cr-Mo Steels

International Nuclear Information System (INIS)

Gutierrez de Saiz-Solabarria, S.; San Juan Nunez, J.M.

1997-01-01

The precipitates and phases found in the structure of welded joints of Heat Interchanges Tubes were studied and identified. The base material satisfied the requirements of ASME Sec II, SA 213 Gr T22 (2 1/4 Cr 1 Mo). Compositions of Filler Metals were: 2 1/4 Cr 1 Mo and 2 1/4 Cr 1 Mo 1/4 Nb. The chemical composition of base and weld materials were analyzed by atomic emission spectroscopy in high vacuum electric discharge and by inductive plasma coupled. For the constituents characterization extraction and diffraction microscopy replicas were used. (Author) 65 refs

Monte Carlo theory and practice

International Nuclear Information System (INIS)

James, F.

1987-01-01

Historically, the first large-scale calculations to make use of the Monte Carlo method were studies of neutron scattering and absorption, random processes for which it is quite natural to employ random numbers. Such calculations, a subset of Monte Carlo calculations, are known as direct simulation, since the 'hypothetical population' of the narrower definition above corresponds directly to the real population being studied. The Monte Carlo method may be applied wherever it is possible to establish equivalence between the desired result and the expected behaviour of a stochastic system. The problem to be solved may already be of a probabilistic or statistical nature, in which case its Monte Carlo formulation will usually be a straightforward simulation, or it may be of a deterministic or analytic nature, in which case an appropriate Monte Carlo formulation may require some imagination and may appear contrived or artificial. In any case, the suitability of the method chosen will depend on its mathematical properties and not on its superficial resemblance to the problem to be solved. The authors show how Monte Carlo techniques may be compared with other methods of solution of the same physical problem

Hybrid Monte-Carlo method for ICF calculations

International Nuclear Information System (INIS)

Clouet, J.F.; Samba, G.

2003-01-01

) conduction and ray-tracing for laser description. Radiation transport is usually solved by a Monte-Carlo method. In coupling diffusion approximation and transport description, the difficult part comes from the need for an implicit discretization of the emission-absorption terms: this problem was solved by using the symbolic Monte-Carlo method. This means that at each step of the simulation a matrix is computed by a Monte-Carlo method which accounts for the radiation energy exchange between the cells. Because of time step limitation by hydrodynamic motion, energy exchange is limited to a small number of cells and the matrix remains sparse. This matrix is added to usual diffusion matrix for thermal and radiative conductions: finally we arrive at a non-symmetric linear system to invert. A generalized Marshak condition describe the coupling between transport and diffusion. In this paper we will present the principles of the method and numerical simulation of an ICF hohlraum. We shall illustrate the benefits of the method by comparing the results with full implicit Monte-Carlo calculations. In particular we shall show how the spectral cut-off evolves during the propagation of the radiative front in the gold wall. Several issues are still to be addressed (robust algorithm for spectral cut- off calculation, coupling with ALE capabilities): we shall briefly discuss these problems. (authors)

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

International Nuclear Information System (INIS)

Al-Hamdani, Yasmine S.; Michaelides, Angelos; Alfè, Dario; Lilienfeld, O. Anatole von

2014-01-01

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B 3 N 3 H 6 ) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy

Monte Carlo simulations of core/shell nanoparticles containing interfacial defects: Role of disordered ferromagnetic spins

International Nuclear Information System (INIS)

Ho, Le Bin; Lan, Tran Nguyen; Hai, Tran Hoang

2013-01-01

In this work, we have used the Monte Carlo simulation to investigate the magnetic properties of an isolated composite magnetic nanoparticle with ferromagnetic (FM) core and antiferromagnetic (AFM) shell morphology. The defects were assumed to be randomly located at the AFM interface. The Néel anisotropy was used for the FM interface spins at where there are the lacks of crystal symmetry due to the vacancies at AFM interface. With a moderate defect concentration, the coercive field non-monotonously depends on the Néel anisotropy. We have examined the dependence of coercivity, exchange bias field, and vertical shift on defect concentration. We found that in addition to AFM shell, the disordered FM interface is another pining-source for exchange bias phenomenon. We discuss our simulated results in the relation to recent experimental findings

Monte Carlo Methods in Physics

International Nuclear Information System (INIS)

Santoso, B.

1997-01-01

Method of Monte Carlo integration is reviewed briefly and some of its applications in physics are explained. A numerical experiment on random generators used in the monte Carlo techniques is carried out to show the behavior of the randomness of various methods in generating them. To account for the weight function involved in the Monte Carlo, the metropolis method is used. From the results of the experiment, one can see that there is no regular patterns of the numbers generated, showing that the program generators are reasonably good, while the experimental results, shows a statistical distribution obeying statistical distribution law. Further some applications of the Monte Carlo methods in physics are given. The choice of physical problems are such that the models have available solutions either in exact or approximate values, in which comparisons can be mode, with the calculations using the Monte Carlo method. Comparison show that for the models to be considered, good agreement have been obtained

Monte Carlo techniques in radiation therapy

CERN Document Server

Verhaegen, Frank

2013-01-01

Modern cancer treatment relies on Monte Carlo simulations to help radiotherapists and clinical physicists better understand and compute radiation dose from imaging devices as well as exploit four-dimensional imaging data. With Monte Carlo-based treatment planning tools now available from commercial vendors, a complete transition to Monte Carlo-based dose calculation methods in radiotherapy could likely take place in the next decade. Monte Carlo Techniques in Radiation Therapy explores the use of Monte Carlo methods for modeling various features of internal and external radiation sources, including light ion beams. The book-the first of its kind-addresses applications of the Monte Carlo particle transport simulation technique in radiation therapy, mainly focusing on external beam radiotherapy and brachytherapy. It presents the mathematical and technical aspects of the methods in particle transport simulations. The book also discusses the modeling of medical linacs and other irradiation devices; issues specific...

Statistical implications in Monte Carlo depletions - 051

International Nuclear Information System (INIS)

Zhiwen, Xu; Rhodes, J.; Smith, K.

2010-01-01

As a result of steady advances of computer power, continuous-energy Monte Carlo depletion analysis is attracting considerable attention for reactor burnup calculations. The typical Monte Carlo analysis is set up as a combination of a Monte Carlo neutron transport solver and a fuel burnup solver. Note that the burnup solver is a deterministic module. The statistical errors in Monte Carlo solutions are introduced into nuclide number densities and propagated along fuel burnup. This paper is towards the understanding of the statistical implications in Monte Carlo depletions, including both statistical bias and statistical variations in depleted fuel number densities. The deterministic Studsvik lattice physics code, CASMO-5, is modified to model the Monte Carlo depletion. The statistical bias in depleted number densities is found to be negligible compared to its statistical variations, which, in turn, demonstrates the correctness of the Monte Carlo depletion method. Meanwhile, the statistical variation in number densities generally increases with burnup. Several possible ways of reducing the statistical errors are discussed: 1) to increase the number of individual Monte Carlo histories; 2) to increase the number of time steps; 3) to run additional independent Monte Carlo depletion cases. Finally, a new Monte Carlo depletion methodology, called the batch depletion method, is proposed, which consists of performing a set of independent Monte Carlo depletions and is thus capable of estimating the overall statistical errors including both the local statistical error and the propagated statistical error. (authors)

Monte Carlo simulation for IRRMA

International Nuclear Information System (INIS)

Gardner, R.P.; Liu Lianyan

2000-01-01

Monte Carlo simulation is fast becoming a standard approach for many radiation applications that were previously treated almost entirely by experimental techniques. This is certainly true for Industrial Radiation and Radioisotope Measurement Applications - IRRMA. The reasons for this include: (1) the increased cost and inadequacy of experimentation for design and interpretation purposes; (2) the availability of low cost, large memory, and fast personal computers; and (3) the general availability of general purpose Monte Carlo codes that are increasingly user-friendly, efficient, and accurate. This paper discusses the history and present status of Monte Carlo simulation for IRRMA including the general purpose (GP) and specific purpose (SP) Monte Carlo codes and future needs - primarily from the experience of the authors

Dimer Metadynamics.

Science.gov (United States)

Nava, Marco; Palazzesi, Ferruccio; Perego, Claudio; Parrinello, Michele

2017-02-14

Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we propose a replica exchange method that we expect to be effective at least for systems of up to 150 atoms roughly. In each replica two copies of the same system with halved potential strengths interact via inelastic springs. The strength of the spring is varied in the different replicas so as to bridge the gap between the infinitely strong spring, that corresponds to the Boltzmann replica, and the less tight ones. We enhance the spring length fluctuations using Metadynamics. We test the method on simple yet challenging problems.

Geology of Maxwell Montes, Venus

Science.gov (United States)

Head, J. W.; Campbell, D. B.; Peterfreund, A. R.; Zisk, S. A.

1984-01-01

Maxwell Montes represent the most distinctive topography on the surface of Venus, rising some 11 km above mean planetary radius. The multiple data sets of the Pioneer missing and Earth based radar observations to characterize Maxwell Montes are analyzed. Maxwell Montes is a porkchop shaped feature located at the eastern end of Lakshmi Planum. The main massif trends about North 20 deg West for approximately 1000 km and the narrow handle extends several hundred km West South-West WSW from the north end of the main massif, descending down toward Lakshmi Planum. The main massif is rectilinear and approximately 500 km wide. The southern and northern edges of Maxwell Montes coincide with major topographic boundaries defining the edge of Ishtar Terra.

State-to-state models of vibrational relaxation in Direct Simulation Monte Carlo (DSMC)

Science.gov (United States)

Oblapenko, G. P.; Kashkovsky, A. V.; Bondar, Ye A.

2017-02-01

In the present work, the application of state-to-state models of vibrational energy exchanges to the Direct Simulation Monte Carlo (DSMC) is considered. A state-to-state model for VT transitions of vibrational energy in nitrogen and oxygen, based on the application of the inverse Laplace transform to results of quasiclassical trajectory calculations (QCT) of vibrational energy transitions, along with the Forced Harmonic Oscillator (FHO) state-to-state model is implemented in DSMC code and applied to flows around blunt bodies. Comparisons are made with the widely used Larsen-Borgnakke model and the in uence of multi-quantum VT transitions is assessed.

Derivation of the probability distribution function for the local density of states of a disordered quantum wire via the replica trick and supersymmetry

International Nuclear Information System (INIS)

Bunder, J.E.J.E.; McKenzie, R.H.Ross H.

2001-01-01

We consider the statistical properties of the local density of states of a one-dimensional Dirac equation in the presence of various types of disorder with Gaussian white-noise distribution. It is shown how either the replica trick or supersymmetry can be used to calculate exactly all the moments of the local density of states. Careful attention is paid to how the results change if the local density of states is averaged over atomic length scales. For both the replica trick and supersymmetry the problem is reduced to finding the ground state of a zero-dimensional Hamiltonian which is written solely in terms of a pair of coupled 'spins' which are elements of u(1,1). This ground state is explicitly found for the particular case of the Dirac equation corresponding to an infinite metallic quantum wire with a single conduction channel. The calculated moments of the local density of states agree with those found previously by Al'tshuler and Prigodin [Sov. Phys. JETP 68 (1989) 198] using a technique based on recursion relations for Feynman diagrams

(U) Introduction to Monte Carlo Methods

Energy Technology Data Exchange (ETDEWEB)

Hungerford, Aimee L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-03-20

Monte Carlo methods are very valuable for representing solutions to particle transport problems. Here we describe a “cook book” approach to handling the terms in a transport equation using Monte Carlo methods. Focus is on the mechanics of a numerical Monte Carlo code, rather than the mathematical foundations of the method.

Critiques, replicas and proposals for the New Urbanism Vision

Directory of Open Access Journals (Sweden)

Alaide Retana

2014-03-01

Full Text Available The new urbanism (NU is a vision of planning and urban design emerged in 1993, which finds its basis in the design of traditional communities. This trend has had various criticisms and replicas, which were reviewed in relation to urban sprawl, transportation, re-densifying, mix of uses of land, design, gentrification, pedestrianization and safety, which were analyzed in the neighborhood of Santa Barbara in Toluca, Mexico. This area was chosen for being traditional and forming part of the historical center of the city, which even though it was not designed under the guidelines of the NU, it has the quality of traditional, from which the NU would theoretically has taken its essence. The objective of this analysis is to establish whether the NU has the essence of a traditional Mexican neighborhood, as well as to check if the criticisms of the NU are informed when applied to a space belonging to a Mexican historic center that has been abandoned by problems of insecurity and degradation. The general conclusion is that the traditional neighborhoods have provided design elements to the NU, which will refute some of the criticisms, however, proposals for NU in neighborhoods of his-toric centers have to be based on the community, the architecture and existing urbanism, since these elements are those that give the identity.

Statistical inference, the bootstrap, and neural-network modeling with application to foreign exchange rates.

Science.gov (United States)

White, H; Racine, J

2001-01-01

We propose tests for individual and joint irrelevance of network inputs. Such tests can be used to determine whether an input or group of inputs "belong" in a particular model, thus permitting valid statistical inference based on estimated feedforward neural-network models. The approaches employ well-known statistical resampling techniques. We conduct a small Monte Carlo experiment showing that our tests have reasonable level and power behavior, and we apply our methods to examine whether there are predictable regularities in foreign exchange rates. We find that exchange rates do appear to contain information that is exploitable for enhanced point prediction, but the nature of the predictive relations evolves through time.

Investigation of electronic and magnetic properties of FeS: First principle and Monte Carlo simulations

Science.gov (United States)

Bouachraoui, Rachid; El Hachimi, Abdel Ghafour; Ziat, Younes; Bahmad, Lahoucine; Tahiri, Najim

2018-06-01

Electronic and magnetic properties of hexagonal Iron (II) Sulfide (hexagonal FeS) have been investigated by combining the Density functional theory (DFT) and Monte Carlo simulations (MCS). This compound is constituted by magnetic hexagonal lattice occupied by Fe2+ with spin state (S = 2). Based on ab initio method, we calculated the exchange coupling JFe-Fe between two magnetic atoms Fe-Fe in different directions. Also phase transitions, magnetic stability and magnetizations have been investigated in the framework of Monte Carlo simulations. Within this method, a second phase transition is observed at the Néel temperature TN = 450 K. This finding in good agreement with the reported data in the literature. The effect of the applied different parameters showed how can these parameters affect the critical temperature of this system. Moreover, we studied the density of states and found that the hexagonal FeS will be a promoting material for spintronic applications.

Spin-1 and -2 bilayer Bethe lattice: A Monte Carlo study

International Nuclear Information System (INIS)

Masrour, R.; Jabar, A.; Benyoussef, A.; Hamedoun, M.

2016-01-01

The magnetic behaviors of bilayer with spin-1 and 2 Ising model on the Bethe lattice are investigated using the Monte Carlo simulations. The thermal magnetizations, the magnetic susceptibilities and the transition temperature of the bilayer spin-1 and 2 on the Bethe lattice are studied for different values of crystal field and intralayer coupling constants of the two layers and interlayer coupling constant between the layers. The thermal and magnetic hysteresis cycles are given for different values of the crystal field, for different temperatures and for different exchange interactions. - Highlights: • The magnetic properties of bilayer on the Bethe lattice have been investigated. • The transition temperature has been deduced. • The magnetic coercive filed has been established.

Spin-1 and -2 bilayer Bethe lattice: A Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2016-03-01

The magnetic behaviors of bilayer with spin-1 and 2 Ising model on the Bethe lattice are investigated using the Monte Carlo simulations. The thermal magnetizations, the magnetic susceptibilities and the transition temperature of the bilayer spin-1 and 2 on the Bethe lattice are studied for different values of crystal field and intralayer coupling constants of the two layers and interlayer coupling constant between the layers. The thermal and magnetic hysteresis cycles are given for different values of the crystal field, for different temperatures and for different exchange interactions. - Highlights: • The magnetic properties of bilayer on the Bethe lattice have been investigated. • The transition temperature has been deduced. • The magnetic coercive filed has been established.

Monte Carlo study of the magnetic properties of GdSb alloys

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Sidi Bouzid, Safi, BP, 46000 63 (Morocco); LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Layers and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Institute of Layers and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

2014-03-15

The magnetic properties of antiferromagnetic GdSb layers have been studied using Monte Carlo simulations within the Ising model framework. The considered Hamiltonian includes first nearest-neighbor, an external magnetic field and a crystal field. The thermal magnetizations and magnetic susceptibilities are computed for a fixed size. In addition, the Néel temperature is deduced. The magnetization versus the exchange interactions and crystal field are studied for a fixed system size, N=5, 7 and 9 sites. The magnetic hysteresis cycle versus temperature is also established. - Highlights: • Determination of the Néel temperature of GdSb by MC simulations. • Magnetic hysteresis cycle of GdSb. • Determination of saturation magnetization and field coercive in GdSb.

Geometry anisotropy and mechanical property isotropy in titanium foam fabricated by replica impregnation method

International Nuclear Information System (INIS)

Manonukul, Anchalee; Srikudvien, Pathompoom; Tange, Makiko; Puncreobutr, Chedtha

2016-01-01

Polyurethane (PU) foams have both geometry and mechanical property anisotropy. Metal foams, which are manufacturing by investment casting or melt deposition method and using PU foam as a template, also have mechanical property anisotropy. This work studied the mechanical properties in two directions of titanium foam with four different cell sizes fabricated using the replica impregnation method. The two directions are (1) the loading direction parallel to the foaming direction where the cells are elongated (EL direction) and (2) the loading direction perpendicular to the foaming direction where the cell are equiaxed (EQ direction). The results show that the compression responses for both EL and EQ directions are isotropy. Micrographs and X-ray micro-computed tomography show that the degree of geometry anisotropy is not strong enough to results in mechanical property anisotropy.

Geometry anisotropy and mechanical property isotropy in titanium foam fabricated by replica impregnation method

Energy Technology Data Exchange (ETDEWEB)

Manonukul, Anchalee, E-mail: anchalm@mtec.or.th [National Metal and Materials Technology Center (MTEC), National Science and Technology Development Agency (NSTDA), 114 Thailand Science Park, Paholyothin Rd., Klong 1, Klong Luang, Pathumthani 12120 (Thailand); Srikudvien, Pathompoom [National Metal and Materials Technology Center (MTEC), National Science and Technology Development Agency (NSTDA), 114 Thailand Science Park, Paholyothin Rd., Klong 1, Klong Luang, Pathumthani 12120 (Thailand); Tange, Makiko [Taisei Kogyo Thailand Co., Ltd., Room INC2d-409, Innovation Cluster 2 Building, Tower D, 141 Thailand Science Park, Paholyothin Rd., Klong 1, Klong Luang, Pathumthani 12120 (Thailand); Puncreobutr, Chedtha [Department of Metallurgical Engineering, Faculty of Engineering, Chulalongkorn University, Pathumwan, Bangkok 10330 (Thailand)

2016-02-08

Polyurethane (PU) foams have both geometry and mechanical property anisotropy. Metal foams, which are manufacturing by investment casting or melt deposition method and using PU foam as a template, also have mechanical property anisotropy. This work studied the mechanical properties in two directions of titanium foam with four different cell sizes fabricated using the replica impregnation method. The two directions are (1) the loading direction parallel to the foaming direction where the cells are elongated (EL direction) and (2) the loading direction perpendicular to the foaming direction where the cell are equiaxed (EQ direction). The results show that the compression responses for both EL and EQ directions are isotropy. Micrographs and X-ray micro-computed tomography show that the degree of geometry anisotropy is not strong enough to results in mechanical property anisotropy.

Continuous-time quantum Monte Carlo impurity solvers

Science.gov (United States)

Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

2011-04-01

Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as

Precision of fit between implant impression coping and implant replica pairs for three implant systems.

Science.gov (United States)

Nicoll, Roxanna J; Sun, Albert; Haney, Stephan; Turkyilmaz, Ilser

2013-01-01

The fabrication of an accurately fitting implant-supported fixed prosthesis requires multiple steps, the first of which is assembling the impression coping on the implant. An imprecise fit of the impression coping on the implant will cause errors that will be magnified in subsequent steps of prosthesis fabrication. The purpose of this study was to characterize the 3-dimensional (3D) precision of fit between impression coping and implant replica pairs for 3 implant systems. The selected implant systems represent the 3 main joint types used in implant dentistry: external hexagonal, internal trilobe, and internal conical. Ten impression copings and 10 implant replicas from each of the 3 systems, B (Brånemark System), R (NobelReplace Select), and A (NobelActive) were paired. A standardized aluminum test body was luted to each impression coping, and the corresponding implant replica was embedded in a stone base. A coordinate measuring machine was used to quantify the maximum range of displacement in a vertical direction as a function of the tightening force applied to the guide pin. Maximum angular displacement in a horizontal plane was measured as a function of manual clockwise or counterclockwise rotation. Vertical and rotational positioning was analyzed by using 1-way analysis of variance (ANOVA). The Fisher protected least significant difference (PLSD) multiple comparisons test of the means was applied when the F-test in the ANOVA was significant (α=.05). The mean and standard deviation for change in the vertical positioning of impression copings was 4.3 ±2.1 μm for implant system B, 2.8 ±4.2 μm for implant system R, and 20.6 ±8.8 μm for implant system A. The mean and standard deviation for rotational positioning was 3.21 ±0.98 degrees for system B, 2.58 ±1.03 degrees for system R, and 5.30 ±0.79 degrees for system A. The P-value for vertical positioning between groups A and B and between groups A and R was <.001. No significant differences were found for

Exchange current contributions to quasi-elastic electron scattering

International Nuclear Information System (INIS)

Conte, J.S. Jr.

1981-01-01

Because electromagnetic interactions are weak and well understood, inelastic electron scattering has been very useful in elucidating aspects of nuclear structure. In the region of large electron energy loss, an extremely simple reaction picture (quasi-free knockout of a single nucleon or electroproduction of an isobar) and a simple nuclear model (Fermi gas) have provided both a good fit to experimental data and a dynamical determination of the nuclear Fermi momentum (k/sub F/). However, there exists an anomalous region where this picture fails. Two body correlations have not seemed to help give any better agreement. We have investigated the following questions: Do exchange current processes contribute importantly in this region. Do they help produce agreement with experiment. Also, how do they effect our previous picture of quasifree knockout. We calculate the effects of exchange currents in this region using the standard Feynman graph rules. We have included all important long range exchange currents: pair, pionic, and isobar exchange currents. We found it necessary to make non-relativistic reductions of these currents in order to facilitate calculations. The resulting multidimensional integrals were done using Monte Carlo techniques. All exchange currents which were investigated were found to be appreciable in the anomalous region, and also important in the quasi-free peak region. Inclusion of these amplitudes would supply all of the missing cross section in the anomalous region: however, it would destroy the agreement between theory and experiment in the region of the quasi-free nucleon peak, and thereby cast suspicion on the aforementioned dynamical determination of k/sub F/

Origin of open recoil curves in L1_0-A1 FePt exchange coupled nanocomposite thin film

International Nuclear Information System (INIS)

Goyal, Rajan; Kapoor, Akanksha; Lamba, S.; Annapoorni, S.

2016-01-01

Mixed phase FePt systems with intergranular coupling may be looked upon as natural exchange spring systems. The coupling strength between the soft and hard phase in these systems can be analyzed using recoil curves. However, the origin of open recoil curves depicting the breakdown of exchange coupling or anisotropy variation in hard phase is still an ambiguity and requires an in-depth analysis. In order to investigate this, an analysis of the recoil curves for L1_0–A1 FePt nanocomposite thin films of varying thickness have been performed. The switching field distribution reveals that the maximum of openness of recoil curve is directly proportional to the amount of uncoupled soft phase present in the system. The coupling between the hard and soft phase is also found to increase with the thickness of the film. Monte Carlo simulations on a model three dimensional array of interacting nanomagnetic grains provide further insight into the effect of inter granular exchange interactions between the soft and hard phases. - Highlights: • L1_0-A1 FePt nanocomposites thin films of different thickness have been fabricated by DC sputtering. • Hysteresis curve measurements exhibit perfect single phase (L1_0) like behavior for thicker films. • SFD reveals that the openness of recoil curves is directly linked with the amount of uncoupled soft (A1) phase. • Monte Carlo simulation predicts that the extent of exchange interaction increases with thickness of the film.

Monte Carlo Studies of Phase Separation in Compressible 2-dim Ising Models

Science.gov (United States)

Mitchell, S. J.; Landau, D. P.

2006-03-01

Using high resolution Monte Carlo simulations, we study time-dependent domain growth in compressible 2-dim ferromagnetic (s=1/2) Ising models with continuous spin positions and spin-exchange moves [1]. Spins interact with slightly modified Lennard-Jones potentials, and we consider a model with no lattice mismatch and one with 4% mismatch. For comparison, we repeat calculations for the rigid Ising model [2]. For all models, large systems (512^2) and long times (10^ 6 MCS) are examined over multiple runs, and the growth exponent is measured in the asymptotic scaling regime. For the rigid model and the compressible model with no lattice mismatch, the growth exponent is consistent with the theoretically expected value of 1/3 [1] for Model B type growth. However, we find that non-zero lattice mismatch has a significant and unexpected effect on the growth behavior.Supported by the NSF.[1] D.P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, second ed. (Cambridge University Press, New York, 2005).[2] J. Amar, F. Sullivan, and R.D. Mountain, Phys. Rev. B 37, 196 (1988).

A practical look at Monte Carlo variance reduction methods in radiation shielding

Energy Technology Data Exchange (ETDEWEB)

Olsher, Richard H. [Los Alamos National Laboratory, Los Alamos (United States)

2006-04-15

With the advent of inexpensive computing power over the past two decades, applications of Monte Carlo radiation transport techniques have proliferated dramatically. At Los Alamos, the Monte Carlo codes MCNP5 and MCNPX are used routinely on personal computer platforms for radiation shielding analysis and dosimetry calculations. These codes feature a rich palette of Variance Reduction (VR) techniques. The motivation of VR is to exchange user efficiency for computational efficiency. It has been said that a few hours of user time often reduces computational time by several orders of magnitude. Unfortunately, user time can stretch into the many hours as most VR techniques require significant user experience and intervention for proper optimization. It is the purpose of this paper to outline VR strategies, tested in practice, optimized for several common radiation shielding tasks, with the hope of reducing user setup time for similar problems. A strategy is defined in this context to mean a collection of MCNP radiation transport physics options and VR techniques that work synergistically to optimize a particular shielding task. Examples are offered the areas of source definition, skyshine, streaming, and transmission.

A practical look at Monte Carlo variance reduction methods in radiation shielding

International Nuclear Information System (INIS)

Olsher, Richard H.

2006-01-01

With the advent of inexpensive computing power over the past two decades, applications of Monte Carlo radiation transport techniques have proliferated dramatically. At Los Alamos, the Monte Carlo codes MCNP5 and MCNPX are used routinely on personal computer platforms for radiation shielding analysis and dosimetry calculations. These codes feature a rich palette of Variance Reduction (VR) techniques. The motivation of VR is to exchange user efficiency for computational efficiency. It has been said that a few hours of user time often reduces computational time by several orders of magnitude. Unfortunately, user time can stretch into the many hours as most VR techniques require significant user experience and intervention for proper optimization. It is the purpose of this paper to outline VR strategies, tested in practice, optimized for several common radiation shielding tasks, with the hope of reducing user setup time for similar problems. A strategy is defined in this context to mean a collection of MCNP radiation transport physics options and VR techniques that work synergistically to optimize a particular shielding task. Examples are offered the areas of source definition, skyshine, streaming, and transmission

Lectures on Monte Carlo methods

CERN Document Server

Madras, Neal

2001-01-01

Monte Carlo methods form an experimental branch of mathematics that employs simulations driven by random number generators. These methods are often used when others fail, since they are much less sensitive to the "curse of dimensionality", which plagues deterministic methods in problems with a large number of variables. Monte Carlo methods are used in many fields: mathematics, statistics, physics, chemistry, finance, computer science, and biology, for instance. This book is an introduction to Monte Carlo methods for anyone who would like to use these methods to study various kinds of mathemati

Creation and Annihilation of Skyrmions in the Frustrated Magnets with Competing Exchange Interactions.

Science.gov (United States)

Hu, Yong; Chi, Xiaodan; Li, Xuesi; Liu, Yan; Du, An

2017-11-22

In triangular-lattice magnets, the coexistence of third-neighbor antiferromagnetic and nearest-neighbor ferromagnetic exchange interactions can induce rich magnetic phases including noncoplanar skyrmion crystals. Based on Monte Carlo simulation, we studied the dependence of magnetic phase transition on exchange interaction strength. Under the consideration of uniaxial anisotropy and magnetic field both perpendicular to the film plane, a large antiferromagnetic exchange interaction induces a high frustration. When the value of antiferromagnetic exchange interaction is one and a half times larger than the ferromagnetic one, a magnetic phase composed of canting spin stripes, never observed in the chiral magnets, forms. Interestingly, different canting spin stripes along three 120 degree propagation directions may coexist randomly in a magnetic phase, attesting that the canting spin stripes are three-fold degenerate states akin to helices and the multiple state of canting spin stripes is a circular configuration with zero skyrmion charge number. Moreover, skyrmions and antiskyrmions can be observed simultaneously in the configuration at the low temperature nearly close to 0 K, and their configuration and diameter properties are discussed. Finally, the mechanisms of skyrmion creation and annihilation are properly interpreted by comparing exchange and Zeeman energy terms.

Hybrid SN/Monte Carlo research and results

International Nuclear Information System (INIS)

Baker, R.S.

1993-01-01

The neutral particle transport equation is solved by a hybrid method that iteratively couples regions where deterministic (S N ) and stochastic (Monte Carlo) methods are applied. The Monte Carlo and S N regions are fully coupled in the sense that no assumption is made about geometrical separation or decoupling. The hybrid Monte Carlo/S N method provides a new means of solving problems involving both optically thick and optically thin regions that neither Monte Carlo nor S N is well suited for by themselves. The hybrid method has been successfully applied to realistic shielding problems. The vectorized Monte Carlo algorithm in the hybrid method has been ported to the massively parallel architecture of the Connection Machine. Comparisons of performance on a vector machine (Cray Y-MP) and the Connection Machine (CM-2) show that significant speedups are obtainable for vectorized Monte Carlo algorithms on massively parallel machines, even when realistic problems requiring variance reduction are considered. However, the architecture of the Connection Machine does place some limitations on the regime in which the Monte Carlo algorithm may be expected to perform well

Monte Carlo simulation in nuclear medicine

International Nuclear Information System (INIS)

Morel, Ch.

2007-01-01

The Monte Carlo method allows for simulating random processes by using series of pseudo-random numbers. It became an important tool in nuclear medicine to assist in the design of new medical imaging devices, optimise their use and analyse their data. Presently, the sophistication of the simulation tools allows the introduction of Monte Carlo predictions in data correction and image reconstruction processes. The availability to simulate time dependent processes opens up new horizons for Monte Carlo simulation in nuclear medicine. In a near future, these developments will allow to tackle simultaneously imaging and dosimetry issues and soon, case system Monte Carlo simulations may become part of the nuclear medicine diagnostic process. This paper describes some Monte Carlo method basics and the sampling methods that were developed for it. It gives a referenced list of different simulation software used in nuclear medicine and enumerates some of their present and prospective applications. (author)

Novel approach to the fabrication of an artificial small bone using a combination of sponge replica and electrospinning methods

Energy Technology Data Exchange (ETDEWEB)

Kim, Yang-Hee; Lee, Byong-Taek, E-mail: lbt@sch.ac.kr [Department of Biomedical Engineering and Materials, School of Medicine, Soonchunhyang University 366-1, Ssangyong-dong, Cheonan, Chungnam 330-090 (Korea, Republic of)

2011-06-15

In this study, a novel artificial small bone consisting of ZrO{sub 2}-biphasic calcium phosphate/polymethylmethacrylate-polycaprolactone-hydroxyapatite (ZrO{sub 2}-BCP/PMMA-PCL-HAp) was fabricated using a combination of sponge replica and electrospinning methods. To mimic the cancellous bone, the ZrO{sub 2}/BCP scaffold was composed of three layers, ZrO{sub 2}, ZrO{sub 2}/BCP and BCP, fabricated by the sponge replica method. The PMMA-PCL fibers loaded with HAp powder were wrapped around the ZrO{sub 2}/BCP scaffold using the electrospinning process. To imitate the Haversian canal region of the bone, HAp-loaded PMMA-PCL fibers were wrapped around a steel wire of 0.3 mm diameter. As a result, the bundles of fiber wrapped around the wires imitated the osteon structure of the cortical bone. Finally, the ZrO{sub 2}/BCP scaffold was surrounded by HAp-loaded PMMA-PCL composite bundles. After removal of the steel wires, the ZrO{sub 2}/BCP scaffold and bundles of HAp-loaded PMMA-PCL formed an interconnected structure resembling the human bone. Its diameter, compressive strength and porosity were approximately 12 mm, 5 MPa and 70%, respectively, and the viability of MG-63 osteoblast-like cells was determined to be over 90% by the MTT (3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide) assay. This artificial bone shows excellent cytocompatibility and is a promising bone regeneration material.

The Use of ICT Platforms to Promote Knowledge Exchange in Project-Based Organisations

OpenAIRE

Priyono Anjar

2016-01-01

This study aims to investigate the use of information and communication technology (ICT) to support knowledge exchange in project-based organisations. The primary ICT tool investigated in this research is WhatsApp, a messaging application that has been widely used since its introduction. An ethnographic case study method was utilised to analyse qualitative data collected from interviews and focus group discussions. Three projects in an Indonesian university with a duration ranging from 8 mont...

Three-dimensional morphological characterization of the skin surface micro-topography using a skin replica and changes with age.

Science.gov (United States)

Masuda, Y; Oguri, M; Morinaga, T; Hirao, T

2014-08-01

Skin surface micro-topography (SSMT), consisting of pores, ridges and furrows, reflects the skin condition and is an important factor determining the aesthetics of the skin. Most previous studies evaluating SSMT have employed two-dimensional image analysis of magnified pictures captured by a video microscope. To improve the accuracy of SSMT analysis, we established a three-dimensional (3D) analysis method for SSMT and developed various parameters including the skin ridge number, and applied the method to study the age-dependent change in skin. Confocal laser scanning microscopy was used for 3D measurement of the surface morphology of silicon replicas taken from the cheek. We then used these data to calculate the parameters that reflect the nature of SSTM including the skin ridge number using originally developed software. Employing a superscription technique, we investigated the variation in SSMT with age for replicas taken from the cheeks of 103 Japanese females (5-85 years old). The skin surface area and roughness, the area of pores, the area, length, depth and width of skin furrows and the number of skin ridges were examined. The surface roughness, the area of pores and the depth of skin furrows increased with age. The area and length of skin furrows and the number of skin ridges decreased with age. The method proposed to analyse SSMT three dimensionally is an effective tool with which to characterize the condition of the skin. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Origin of open recoil curves in L1{sub 0}-A1 FePt exchange coupled nanocomposite thin film

Energy Technology Data Exchange (ETDEWEB)

Goyal, Rajan [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India); Kapoor, Akanksha [M. Tech Nanoscience and Nanotechnology, University of Delhi, Delhi 110007 (India); Lamba, S. [School of Sciences, Indira Gandhi National Open University, New Delhi 110068 (India); Annapoorni, S., E-mail: annapoornis@yahoo.co.in [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

2016-11-15

Mixed phase FePt systems with intergranular coupling may be looked upon as natural exchange spring systems. The coupling strength between the soft and hard phase in these systems can be analyzed using recoil curves. However, the origin of open recoil curves depicting the breakdown of exchange coupling or anisotropy variation in hard phase is still an ambiguity and requires an in-depth analysis. In order to investigate this, an analysis of the recoil curves for L1{sub 0}–A1 FePt nanocomposite thin films of varying thickness have been performed. The switching field distribution reveals that the maximum of openness of recoil curve is directly proportional to the amount of uncoupled soft phase present in the system. The coupling between the hard and soft phase is also found to increase with the thickness of the film. Monte Carlo simulations on a model three dimensional array of interacting nanomagnetic grains provide further insight into the effect of inter granular exchange interactions between the soft and hard phases. - Highlights: • L1{sub 0}-A1 FePt nanocomposites thin films of different thickness have been fabricated by DC sputtering. • Hysteresis curve measurements exhibit perfect single phase (L1{sub 0}) like behavior for thicker films. • SFD reveals that the openness of recoil curves is directly linked with the amount of uncoupled soft (A1) phase. • Monte Carlo simulation predicts that the extent of exchange interaction increases with thickness of the film.

Belo Monte hydropower project: actual studies; AHE Belo Monte: os estudos atuais

Energy Technology Data Exchange (ETDEWEB)

Figueira Netto, Carlos Alberto de Moya [CNEC Engenharia S.A., Sao Paulo, SP (Brazil); Rezende, Paulo Fernando Vieira Souto [Centrais Eletricas Brasileiras S.A. (ELETROBRAS), Rio de Janeiro, RJ (Brazil)

2008-07-01

This article presents the evolution of the studies of Belo Monte Hydro Power Project (HPP) since the initial inventory studies of the Xingu River in 1979 until the current studies for conclusion of the Technical, Economic and Environmental Feasibility Studies the Belo Monte Hydro Power Project, as authorized by Brazilian National Congress. The current studies characterize the Belo Monte HPP with an installed capacity of 11,181.3 MW (20 units of 550 MW in the main power house and 7 units of 25.9 MW in the additional power house), connected to the Brazilian Interconnected Power Grid, allowing to generate 4,796 mean MW of firm energy, without depending on any flow rate regularization of the upstream Xingu river flooding only 441 k m2, of which approximately 200 k m2, correspond to the normal annual wet season flooding of the Xingu River. (author)

Facilitators on networks reveal optimal interplay between information exchange and reciprocity.

Science.gov (United States)

Szolnoki, Attila; Perc, Matjaž; Mobilia, Mauro

2014-04-01

Reciprocity is firmly established as an important mechanism that promotes cooperation. An efficient information exchange is likewise important, especially on structured populations, where interactions between players are limited. Motivated by these two facts, we explore the role of facilitators in social dilemmas on networks. Facilitators are here mirrors to their neighbors-they cooperate with cooperators and defect with defectors-but they do not participate in the exchange of strategies. As such, in addition to introducing direct reciprocity, they also obstruct information exchange. In well-mixed populations, facilitators favor the replacement and invasion of defection by cooperation as long as their number exceeds a critical value. In structured populations, on the other hand, there exists a delicate balance between the benefits of reciprocity and the deterioration of information exchange. Extensive Monte Carlo simulations of social dilemmas on various interaction networks reveal that there exists an optimal interplay between reciprocity and information exchange, which sets in only when a small number of facilitators occupy the main hubs of the scale-free network. The drawbacks of missing cooperative hubs are more than compensated for by reciprocity and, at the same time, the compromised information exchange is routed via the auxiliary hubs with only marginal losses in effectivity. These results indicate that it is not always optimal for the main hubs to become leaders of the masses, but rather to exploit their highly connected state to promote tit-for-tat-like behavior.

Dynamical contribution to the heat conductivity in stochastic energy exchanges of locally confined gases

Science.gov (United States)

Gaspard, Pierre; Gilbert, Thomas

2017-04-01

We present a systematic computation of the heat conductivity of the Markov jump process modeling the energy exchanges in an array of locally confined hard spheres at the conduction threshold. Based on a variational formula (Sasada 2016 (arXiv:1611.08866)), explicit upper bounds on the conductivity are derived, which exhibit a rapid power-law convergence towards an asymptotic value. We thereby conclude that the ratio of the heat conductivity to the energy exchange frequency deviates from its static contribution by a small negative correction, its dynamic contribution, evaluated to be -0.000 373 in dimensionless units. This prediction is corroborated by kinetic Monte Carlo simulations which were substantially improved compared to earlier results.

Advanced Multilevel Monte Carlo Methods

KAUST Repository

Jasra, Ajay

2017-04-24

This article reviews the application of advanced Monte Carlo techniques in the context of Multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations which can be biased in some sense, for instance, by using the discretization of a associated probability law. The MLMC approach works with a hierarchy of biased approximations which become progressively more accurate and more expensive. Using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider Markov chain Monte Carlo and sequential Monte Carlo methods which have been introduced in the literature and we describe different strategies which facilitate the application of MLMC within these methods.

Advanced Multilevel Monte Carlo Methods

KAUST Repository

Jasra, Ajay; Law, Kody; Suciu, Carina

2017-01-01

This article reviews the application of advanced Monte Carlo techniques in the context of Multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations which can be biased in some sense, for instance, by using the discretization of a associated probability law. The MLMC approach works with a hierarchy of biased approximations which become progressively more accurate and more expensive. Using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider Markov chain Monte Carlo and sequential Monte Carlo methods which have been introduced in the literature and we describe different strategies which facilitate the application of MLMC within these methods.

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

Science.gov (United States)

Wang, Ting; Plecháč, Petr

2017-12-01

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis.

Science.gov (United States)

Wang, Ting; Plecháč, Petr

2017-12-21

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

Behavioural responses of dogs to asymmetrical tail wagging of a robotic dog replica.

Science.gov (United States)

Artelle, K A; Dumoulin, L K; Reimchen, T E

2011-03-01

Recent evidence suggests that bilateral asymmetry in the amplitude of tail wagging of domestic dogs (Canis familiaris) is associated with approach (right wag) versus withdrawal (left wag) motivation and may be the by-product of hemispheric dominance. We consider whether such asymmetry in motion of the tail, a crucial appendage in intra-specific communication in all canids, provides visual information to a conspecific leading to differential behaviour. To evaluate this, we experimentally investigated the approach behaviour of free-ranging dogs to the asymmetric tail wagging of a life-size robotic dog replica. Our data, involving 452 separate interactions, showed a significantly greater proportion of dogs approaching the model continuously without stopping when the tail wagged to the left, compared with a right wag, which was more likely to yield stops. While the results indicate that laterality of a wagging tail provides behavioural information to conspecifics, the responses are not readily integrated into the predicted behaviour based on hemispheric dominance.

Monte Carlo - Advances and Challenges

International Nuclear Information System (INIS)

Brown, Forrest B.; Mosteller, Russell D.; Martin, William R.

2008-01-01

Abstract only, full text follows: With ever-faster computers and mature Monte Carlo production codes, there has been tremendous growth in the application of Monte Carlo methods to the analysis of reactor physics and reactor systems. In the past, Monte Carlo methods were used primarily for calculating k eff of a critical system. More recently, Monte Carlo methods have been increasingly used for determining reactor power distributions and many design parameters, such as β eff , l eff , τ, reactivity coefficients, Doppler defect, dominance ratio, etc. These advanced applications of Monte Carlo methods are now becoming common, not just feasible, but bring new challenges to both developers and users: Convergence of 3D power distributions must be assured; confidence interval bias must be eliminated; iterated fission probabilities are required, rather than single-generation probabilities; temperature effects including Doppler and feedback must be represented; isotopic depletion and fission product buildup must be modeled. This workshop focuses on recent advances in Monte Carlo methods and their application to reactor physics problems, and on the resulting challenges faced by code developers and users. The workshop is partly tutorial, partly a review of the current state-of-the-art, and partly a discussion of future work that is needed. It should benefit both novice and expert Monte Carlo developers and users. In each of the topic areas, we provide an overview of needs, perspective on past and current methods, a review of recent work, and discussion of further research and capabilities that are required. Electronic copies of all workshop presentations and material will be available. The workshop is structured as 2 morning and 2 afternoon segments: - Criticality Calculations I - convergence diagnostics, acceleration methods, confidence intervals, and the iterated fission probability, - Criticality Calculations II - reactor kinetics parameters, dominance ratio, temperature

Monte Carlo simulation of experiments

International Nuclear Information System (INIS)

Opat, G.I.

1977-07-01

An outline of the technique of computer simulation of particle physics experiments by the Monte Carlo method is presented. Useful special purpose subprograms are listed and described. At each stage the discussion is made concrete by direct reference to the programs SIMUL8 and its variant MONTE-PION, written to assist in the analysis of the radiative decay experiments μ + → e + ν sub(e) antiνγ and π + → e + ν sub(e)γ, respectively. These experiments were based on the use of two large sodium iodide crystals, TINA and MINA, as e and γ detectors. Instructions for the use of SIMUL8 and MONTE-PION are given. (author)

Impact of airborne particle size, acoustic airflow and breathing pattern on delivery of nebulized antibiotic into the maxillary sinuses using a realistic human nasal replica.

Science.gov (United States)

Leclerc, Lara; Pourchez, Jérémie; Aubert, Gérald; Leguellec, Sandrine; Vecellio, Laurent; Cottier, Michèle; Durand, Marc

2014-09-01

Improvement of clinical outcome in patients with sinuses disorders involves targeting delivery of nebulized drug into the maxillary sinuses. We investigated the impact of nebulization conditions (with and without 100 Hz acoustic airflow), particle size (9.9 μm, 2.8 μm, 550 nm and 230 nm) and breathing pattern (nasal vs. no nasal breathing) on enhancement of aerosol delivery into the sinuses using a realistic nasal replica developed by our team. After segmentation of the airways by means of high-resolution computed tomography scans, a well-characterized nasal replica was created using a rapid prototyping technology. A total of 168 intrasinus aerosol depositions were performed with changes of aerosol particle size and breathing patterns under different nebulization conditions using gentamicin as a marker. The results demonstrate that the fraction of aerosol deposited in the maxillary sinuses is enhanced by use of submicrometric aerosols, e.g. 8.155 ± 1.476 mg/L of gentamicin in the left maxillary sinus for the 2.8 μm particles vs. 2.056 ± 0.0474 for the 550 nm particles. Utilization of 100-Hz acoustic airflow nebulization also produced a 2- to 3-fold increase in drug deposition in the maxillary sinuses (e.g. 8.155 ± 1.476 vs. 3.990 ± 1.690 for the 2.8 μm particles). Our study clearly shows that optimum deposition was achieved using submicrometric particles and 100-Hz acoustic airflow nebulization with no nasal breathing. It is hoped that our new respiratory nasal replica will greatly facilitate the development of more effective delivery systems in the future.

Exchange bias effect in Au-Fe3O4 nanocomposites

International Nuclear Information System (INIS)

Chandra, Sayan; Frey Huls, N A; Phan, M H; Srinath, S; Srikanth, H; Garcia, M A; Lee, Youngmin; Wang, Chao; Sun, Shouheng; 2UB, Universitat de Barcelona, Avenida Diagonal 647, E-08028 Barcelona (Spain))" data-affiliation=" (Departament de Física Fonamental and Institut de Nanociència i Nanotecnologia IN2UB, Universitat de Barcelona, Avenida Diagonal 647, E-08028 Barcelona (Spain))" >Iglesias, Òscar

2014-01-01

We report exchange bias (EB) effect in the Au-Fe 3 O 4 composite nanoparticle system, where one or more Fe 3 O 4 nanoparticles are attached to an Au seed particle forming ‘dimer’ and ‘cluster’ morphologies, with the clusters showing much stronger EB in comparison with the dimers. The EB effect develops due to the presence of stress at the Au-Fe 3 O 4 interface which leads to the generation of highly disordered, anisotropic surface spins in the Fe 3 O 4 particle. The EB effect is lost with the removal of the interfacial stress. Our atomistic Monte Carlo studies are in excellent agreement with the experimental results. These results show a new path towards tuning EB in nanostructures, namely controllably creating interfacial stress, and opens up the possibility of tuning the anisotropic properties of biocompatible nanoparticles via a controllable exchange coupling mechanism. (paper)

Fast sequential Monte Carlo methods for counting and optimization

CERN Document Server

Rubinstein, Reuven Y; Vaisman, Radislav

2013-01-01

A comprehensive account of the theory and application of Monte Carlo methods Based on years of research in efficient Monte Carlo methods for estimation of rare-event probabilities, counting problems, and combinatorial optimization, Fast Sequential Monte Carlo Methods for Counting and Optimization is a complete illustration of fast sequential Monte Carlo techniques. The book provides an accessible overview of current work in the field of Monte Carlo methods, specifically sequential Monte Carlo techniques, for solving abstract counting and optimization problems. Written by authorities in the

Measurements of hadron yields from the T2K replica target in the NA61/SHINE experiment for neutrino flux prediction in T2K

CERN Document Server

AUTHOR|(CDS)2086777

T2K is an accelerator-based long-baseline neutrino experiment in Japan. The main goal of the T2K experiment is a search for CP violation in the lepton sector by measuring electron (anti)neutrino appearance in a muon (anti)neutrino beam. Initial (anti)neutrino flux is produced in decays of hadrons which originate from the interactions and the re-interactions of a $30\\:$GeV proton beam with a $90\\:$cm long graphite target. Knowledge of the T2K neutrino flux is limited due to large hadron production uncertainties. A series of hadron production measurements were done to solve this problem, in the NA61/SHINE experiment at CERN. Measurements were performed with a proton beam and two target types: a thin graphite target and a replica of the T2K target. Work presented in this thesis concentrates on the T2K replica target data taken in 2010 and the development of the analysis and calibration software. The aim of these measurements is to fully constrain production of $\\pi^+$, $\\pi^-$, $K^+$, $K^-$ and $p$ coming from t...

The MC21 Monte Carlo Transport Code

International Nuclear Information System (INIS)

Sutton TM; Donovan TJ; Trumbull TH; Dobreff PS; Caro E; Griesheimer DP; Tyburski LJ; Carpenter DC; Joo H

2007-01-01

MC21 is a new Monte Carlo neutron and photon transport code currently under joint development at the Knolls Atomic Power Laboratory and the Bettis Atomic Power Laboratory. MC21 is the Monte Carlo transport kernel of the broader Common Monte Carlo Design Tool (CMCDT), which is also currently under development. The vision for CMCDT is to provide an automated, computer-aided modeling and post-processing environment integrated with a Monte Carlo solver that is optimized for reactor analysis. CMCDT represents a strategy to push the Monte Carlo method beyond its traditional role as a benchmarking tool or ''tool of last resort'' and into a dominant design role. This paper describes various aspects of the code, including the neutron physics and nuclear data treatments, the geometry representation, and the tally and depletion capabilities

Monte Carlo Treatment Planning for Advanced Radiotherapy

DEFF Research Database (Denmark)

Cronholm, Rickard

This Ph.d. project describes the development of a workflow for Monte Carlo Treatment Planning for clinical radiotherapy plans. The workflow may be utilized to perform an independent dose verification of treatment plans. Modern radiotherapy treatment delivery is often conducted by dynamically...... modulating the intensity of the field during the irradiation. The workflow described has the potential to fully model the dynamic delivery, including gantry rotation during irradiation, of modern radiotherapy. Three corner stones of Monte Carlo Treatment Planning are identified: Building, commissioning...... and validation of a Monte Carlo model of a medical linear accelerator (i), converting a CT scan of a patient to a Monte Carlo compliant phantom (ii) and translating the treatment plan parameters (including beam energy, angles of incidence, collimator settings etc) to a Monte Carlo input file (iii). A protocol...

Validity of the classical monte carlo method to model the magnetic properties of a large transition-metal cluster: Mn19.

Science.gov (United States)

Lima, Nicola; Caneschi, Andrea; Gatteschi, Dante; Kritikos, Mikael; Westin, L Gunnar

2006-03-20

The susceptibility of the large transition-metal cluster [Mn19O12(MOE)14(MOEH)10].MOEH (MOE = OC2H2O-CH3) has been fitted through classical Monte Carlo simulation, and an estimation of the exchange coupling constants has been done. With these results, it has been possible to perform a full-matrix diagonalization of the cluster core, which was used to provide information on the nature of the low-lying levels.

Measurements of charged pion differential yields from the surface of the T2K replica target for incoming 31 GeV/c protons with the NA61/SHINE spectrometer at the CERN SPS

CERN Document Server

Abgrall, N.; Ajaz, M.; Ali, Y.; Andronov, E.; Anticic, T.; Antoniou, N.; Baatar, B.; Bay, F.; Blondel, A.; Blümer, J.; Bogomilov, M.; Brandin, A.; Bravar, A.; Brzychczyk, J.; Bunyatov, S.A.; Busygina, O.; Christakoglou, P.; Cirkovic, M.; Czopowicz, T.; Davis, N.; Debieux, S.; Dembinski, H.; Deveaux, M.; Diakonos, F.; Di Luise, S.; Dominik, W.; Dumarchez, J.; Dynowski, K.; Engel, R.; Ereditato, A.; Feofilov, G.A.; Fodor, Z.; Garibov, A.; Gazdzicki, M.; Golubeva, M.; Grebieszkow, K.; Grzeszczuk, A.; Guber, F.; Haesler, A.; Hasegawa, T.; Hervé, A.E.; Hierholzer, M.; Igolkin, S.; Ivashkin, A.; Johnson, S.R.; Kadija, K.; Kapoyannis, A.; Kaptur, E.; Kisiel, J.; Kobayashi, T.; Kolesnikov, V.I.; Kolev, D.; Kondratiev, V.P.; Korzenev, A.; Kowalik, K.; Kowalski, S.; Koziel, M.; Krasnoperov, A.; Kuich, M.; Kurepin, A.; Larsen, D.; László, A.; Lewicki, M.; Lyubushkin, V.V.; Mackowiak-Pawłowska, M.; Maksiak, B.; Malakhov, A.I.; Manic, D.; Marcinek, A.; Marino, A.D.; Marton, K.; Mathes, H.-J.; Matulewicz, T.; Matveev, V.; Melkumov, G.L.; Messerly, B.; Mills, G.B.; Morozov, S.; Mrówczynski, S.; Nagai, Y.; Nakadaira, T.; Naskret, M.; Nirkko, M.; Nishikawa, K.; Panagiotou, A.D.; Paolone, V.; Pavin, M.; Petukhov, O.; Pistillo, C.; Płaneta, R.; Popov, B.A.; Posiadała-Zezula, M.; Puławski, S.; Puzovic, J.; Rauch, W.; Ravonel, M.; Redij, A.; Renfordt, R.; Richter-Was, E.; Robert, A.; Röhrich, D.; Rondio, E.; Roth, M.; Rubbia, A.; Rumberger, B.T.; Rustamov, A.; Rybczynski, M.; Sadovsky, A.; Sakashita, K.; Sarnecki, R.; Schmidt, K.; Sekiguchi, T.; Selyuzhenkov, I.; Seryakov, A.; Seyboth, P.; Sgalaberna, D.; Shibata, M.; Słodkowski, M.; Staszel, P.; Stefanek, G.; Stepaniak, J.; Ströbele, H.; Šuša, T.; Szuba, M.; Tada, M.; Taranenko, A.; Tefelska, A.; Tefelski, D.; Tereshchenko, V.; Tsenov, R.; Turko, L.; Ulrich, R.; Unger, M.; Vassiliou, M.; Veberic, D.; Vechernin, V.V.; Vesztergombi, G.; Vinogradov, L.; Wilczek, A.; Włodarczyk, Z.; Wojtaszek-Szwarc, A.; Wyszynski, O.; Yarritu, K.; Zambelli, L.; Zimmerman, E.D.; Friend, M.; Galymov, V.; Hartz, M.; Hiraki, T.; Ichikawa, A.; Kubo, H.; Matsuoka, K.; Murakami, A.; Nakaya, T.; Suzuki, K.; Tzanov, M.; Yu, M.

2016-01-01

Measurements of particle emission from a replica of the T2K 90 cm-long carbon target were performed in the NA61/SHINE experiment at CERN SPS, using data collected during a high-statistics run in 2009. An efficient use of the long-target measurements for neutrino flux predictions in T2K requires dedicated reconstruction and analysis techniques. Fully-corrected differential yields of charged pions from the surface of the T2K replica target for incoming 31 GeV/c protons are presented. A possible strategy to implement these results into the T2K neutrino beam predictions is discussed and the propagation of the uncertainties of these results to the final neutrino flux is performed

Human skulls with turquoise inlays: pre hispanic origin or replicas?

International Nuclear Information System (INIS)

Silva V, Y.; Castillo M, M.T.; Bautista M, J.P.; Arenas A, J.

2006-01-01

The lack of archaeological context determining if the manufacture of two human skulls adorned with turquoise inlays have pre-Columbian origin or not (replicas), led to perform other studies. Under these conditions, besides orthodox methodology commonly used to assign chronology and cultural aspects as form, style, decoration, iconography, etc., it was necessary to obtain more results based on the use of characterization techniques. The techniques employed were Scanning Electron Microscopy (SEM), X-Ray Energy Dispersive Spectroscopy (EDS), Transmission Electron Microscopy (TEM) and Fourier Transform Infrared Spectroscopy (FTIR), in order to determine the manufacture techniques and chemical composition of the materials used for the cementant. SEM analysis showed the presence of zones composed by Ca, O, C and Al. In some cases Mg, Cl, Fe and Pb were identified. High concentration of Cu was present in all samples, due to residues of turquoise inlays (CuAI 6 (PO 4 ) 4 (OH) 8 (H 2 O) 4 ) with which the skulls were decorated. In the cementant was identified the Ca as base element of the cementant, as well as particles < 100 nm with irregular morphology and other amorphous zones. FTIR spectrums indicated the presence of organic substances that could be used as agglutinating in the cementant. The current work shows a progress identifying involved techniques in the manufacturing of two human skulls with turquoise inlays. (Author)

Autotransplantation of teeth using computer-aided rapid prototyping of a three-dimensional replica of the donor tooth: a systematic literature review.

Science.gov (United States)

Verweij, J P; Jongkees, F A; Anssari Moin, D; Wismeijer, D; van Merkesteyn, J P R

2017-11-01

This systematic review provides an overview of studies on autotransplantation techniques using rapid prototyping for preoperative fabrication of donor tooth replicas for preparation of the neo-alveolus. Different three-dimensional autotransplantation techniques and their treatment outcomes are discussed. The systematic literature search yielded 19 articles that satisfied the criteria for inclusion. These papers described one case-control study, four clinical observational studies, one study with a clinical and in vitro part, four in vitro studies, and nine case reports. The in vitro studies reported high accuracy for the printing and planning processes. The case reports all reported successful transplantation without any pathological signs. The clinical studies reported a short extraoral time of the donor tooth, with subsequent success and survival rates of 80.0-91.1% and 95.5-100%, respectively. The case-control study reported a significant decrease in extraoral time and high success rates with the use of donor tooth replicas. In conclusion, the use of a preoperatively designed surgical guide for autotransplantation enables accurate positional planning, increases the ease of surgery, and decreases the extraoral time. However, the quality of the existing body of evidence is low. Further research is therefore required to investigate the clinical advantages of this innovative autotransplantation technique. Copyright © 2017 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

Anomalous structural transition of confined hard squares.

Science.gov (United States)

Gurin, Péter; Varga, Szabolcs; Odriozola, Gerardo

2016-11-01

Structural transitions are examined in quasi-one-dimensional systems of freely rotating hard squares, which are confined between two parallel walls. We find two competing phases: one is a fluid where the squares have two sides parallel to the walls, while the second one is a solidlike structure with a zigzag arrangement of the squares. Using transfer matrix method we show that the configuration space consists of subspaces of fluidlike and solidlike phases, which are connected with low probability microstates of mixed structures. The existence of these connecting states makes the thermodynamic quantities continuous and precludes the possibility of a true phase transition. However, thermodynamic functions indicate strong tendency for the phase transition and our replica exchange Monte Carlo simulation study detects several important markers of the first order phase transition. The distinction of a phase transition from a structural change is practically impossible with simulations and experiments in such systems like the confined hard squares.

Gaps between jets in double-Pomeron-exchange processes at the LHC

CERN Document Server

Marquet, C; Trzebinski, M; Zlebcik, R

2013-01-01

The possibility to measure jet-gap-jet final states in double-Pomeron-exchange events at the LHC is presented. In the context of the ATLAS experiment with additional forward physics detectors, cross sections for different experimental settings and gap definitions are estimated. This is done in the framework of the Forward Physics Monte Carlo interfaced with a perturbative QCD model that successfully reproduces standard jet-gap-jet cross sections at the Tevatron. The extrapolation to LHC energies follows from the Balitsky-Fadin-Kuraev-Lipatov dynamics, implemented in the model at next-to-leading logarithmic accuracy.

Magnetic properties of checkerboard lattice: a Monte Carlo study

Science.gov (United States)

Jabar, A.; Masrour, R.; Hamedoun, M.; Benyoussef, A.

2017-12-01

The magnetic properties of ferrimagnetic mixed-spin Ising model in the checkerboard lattice are studied using Monte Carlo simulations. The variation of total magnetization and magnetic susceptibility with the crystal field has been established. We have obtained a transition from an order to a disordered phase in some critical value of the physical variables. The reduced transition temperature is obtained for different exchange interactions. The magnetic hysteresis cycles have been established. The multiples hysteresis cycle in checkerboard lattice are obtained. The multiples hysteresis cycle have been established. The ferrimagnetic mixed-spin Ising model in checkerboard lattice is very interesting from the experimental point of view. The mixed spins system have many technological applications such as in domain opto-electronics, memory, nanomedicine and nano-biological systems. The obtained results show that that crystal field induce long-range spin-spin correlations even bellow the reduced transition temperature.

Monte carlo simulation for soot dynamics

KAUST Repository

Zhou, Kun

2012-01-01

A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.

A Markov chain approach to modelling charge exchange processes of an ion beam in monotonically increasing or decreasing potentials

International Nuclear Information System (INIS)

Shrier, O; Khachan, J; Bosi, S

2006-01-01

A Markov chain method is presented as an alternative approach to Monte Carlo simulations of charge exchange collisions by an energetic hydrogen ion beam with a cold background hydrogen gas. This method was used to determine the average energy of the resulting energetic neutrals along the path of the beam. A comparison with Monte Carlo modelling showed a good agreement but with the advantage that it required much less computing time and produced no numerical noise. In particular, the Markov chain method works well for monotonically increasing or decreasing electrostatic potentials. Finally, a good agreement is obtained with experimental results from Doppler shift spectroscopy on energetic beams from a hollow cathode discharge. In particular, the average energy of ions that undergo charge exchange reaches a plateau that can be well below the full energy that might be expected from the applied voltage bias, depending on the background gas pressure. For example, pressures of ∼20 mTorr limit the ion energy to ∼20% of the applied voltage

Statistical estimation Monte Carlo for unreliability evaluation of highly reliable system

International Nuclear Information System (INIS)

Xiao Gang; Su Guanghui; Jia Dounan; Li Tianduo

2000-01-01

Based on analog Monte Carlo simulation, statistical Monte Carlo methods for unreliable evaluation of highly reliable system are constructed, including direct statistical estimation Monte Carlo method and weighted statistical estimation Monte Carlo method. The basal element is given, and the statistical estimation Monte Carlo estimators are derived. Direct Monte Carlo simulation method, bounding-sampling method, forced transitions Monte Carlo method, direct statistical estimation Monte Carlo and weighted statistical estimation Monte Carlo are used to evaluate unreliability of a same system. By comparing, weighted statistical estimation Monte Carlo estimator has smallest variance, and has highest calculating efficiency

Applications of Monte Carlo method in Medical Physics

International Nuclear Information System (INIS)

Diez Rios, A.; Labajos, M.

1989-01-01

The basic ideas of Monte Carlo techniques are presented. Random numbers and their generation by congruential methods, which underlie Monte Carlo calculations are shown. Monte Carlo techniques to solve integrals are discussed. The evaluation of a simple monodimensional integral with a known answer, by means of two different Monte Carlo approaches are discussed. The basic principles to simualate on a computer photon histories reduce variance and the current applications in Medical Physics are commented. (Author)

Multilevel sequential Monte Carlo samplers

KAUST Repository

Beskos, Alexandros; Jasra, Ajay; Law, Kody; Tempone, Raul; Zhou, Yan

2016-01-01

In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods which depend on the step-size level . hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretization levels . ∞>h0>h1⋯>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence and a sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. It is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context. That is, relative to exact sampling and Monte Carlo for the distribution at the finest level . hL. The approach is numerically illustrated on a Bayesian inverse problem. © 2016 Elsevier B.V.

Multilevel sequential Monte Carlo samplers

KAUST Repository

Beskos, Alexandros

2016-08-29

In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods which depend on the step-size level . hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretization levels . ∞>h0>h1⋯>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence and a sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. It is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context. That is, relative to exact sampling and Monte Carlo for the distribution at the finest level . hL. The approach is numerically illustrated on a Bayesian inverse problem. © 2016 Elsevier B.V.

Guideline of Monte Carlo calculation. Neutron/gamma ray transport simulation by Monte Carlo method

CERN Document Server

2002-01-01

This report condenses basic theories and advanced applications of neutron/gamma ray transport calculations in many fields of nuclear energy research. Chapters 1 through 5 treat historical progress of Monte Carlo methods, general issues of variance reduction technique, cross section libraries used in continuous energy Monte Carlo codes. In chapter 6, the following issues are discussed: fusion benchmark experiments, design of ITER, experiment analyses of fast critical assembly, core analyses of JMTR, simulation of pulsed neutron experiment, core analyses of HTTR, duct streaming calculations, bulk shielding calculations, neutron/gamma ray transport calculations of the Hiroshima atomic bomb. Chapters 8 and 9 treat function enhancements of MCNP and MVP codes, and a parallel processing of Monte Carlo calculation, respectively. An important references are attached at the end of this report.

Experience with the Monte Carlo Method

Energy Technology Data Exchange (ETDEWEB)

Hussein, E M.A. [Department of Mechanical Engineering University of New Brunswick, Fredericton, N.B., (Canada)

2007-06-15

Monte Carlo simulation of radiation transport provides a powerful research and design tool that resembles in many aspects laboratory experiments. Moreover, Monte Carlo simulations can provide an insight not attainable in the laboratory. However, the Monte Carlo method has its limitations, which if not taken into account can result in misleading conclusions. This paper will present the experience of this author, over almost three decades, in the use of the Monte Carlo method for a variety of applications. Examples will be shown on how the method was used to explore new ideas, as a parametric study and design optimization tool, and to analyze experimental data. The consequences of not accounting in detail for detector response and the scattering of radiation by surrounding structures are two of the examples that will be presented to demonstrate the pitfall of condensed.

Experience with the Monte Carlo Method

International Nuclear Information System (INIS)

Hussein, E.M.A.

2007-01-01

Monte Carlo simulation of radiation transport provides a powerful research and design tool that resembles in many aspects laboratory experiments. Moreover, Monte Carlo simulations can provide an insight not attainable in the laboratory. However, the Monte Carlo method has its limitations, which if not taken into account can result in misleading conclusions. This paper will present the experience of this author, over almost three decades, in the use of the Monte Carlo method for a variety of applications. Examples will be shown on how the method was used to explore new ideas, as a parametric study and design optimization tool, and to analyze experimental data. The consequences of not accounting in detail for detector response and the scattering of radiation by surrounding structures are two of the examples that will be presented to demonstrate the pitfall of condensed

Monte Carlo alpha calculation

Energy Technology Data Exchange (ETDEWEB)

Brockway, D.; Soran, P.; Whalen, P.

1985-01-01

A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

Monte Carlo simulations of neutron scattering instruments

International Nuclear Information System (INIS)

Aestrand, Per-Olof; Copenhagen Univ.; Lefmann, K.; Nielsen, K.

2001-01-01

A Monte Carlo simulation is an important computational tool used in many areas of science and engineering. The use of Monte Carlo techniques for simulating neutron scattering instruments is discussed. The basic ideas, techniques and approximations are presented. Since the construction of a neutron scattering instrument is very expensive, Monte Carlo software used for design of instruments have to be validated and tested extensively. The McStas software was designed with these aspects in mind and some of the basic principles of the McStas software will be discussed. Finally, some future prospects are discussed for using Monte Carlo simulations in optimizing neutron scattering experiments. (R.P.)

Ferromagnetic and antiferromagnetic order analysis of Fe- and FeO-modified Graphene-nano-ribbon: A Monte Carlo simulation study

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63, 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies LMPHE-URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies LMPHE-URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies LMPHE-URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2015-12-01

The magnetic properties of Fe- and FeO-modified Graphene-nano-ribbon: C{sub 32}H{sub 2}Fe{sub 2} and C{sub 32}H{sub 2}Fe{sub 2}O{sub 2} are studied using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility with different values of exchange interactions, zero crystal field and zero magnetic field are established. The transition temperature is deduced for different values of exchange interactions. The internal energy, magnetization with a fixed value of exchange interactions, zero crystal field and external magnetic field are given. The magnetization versus the exchange interaction with different values of temperature, different values of crystal field and external magnetic field of are obtained. The magnetic hysteresis cycles have been deduced. - Highlights: • The magnetic properties of C{sub 32}H{sub 2}Fe{sub 2} and C{sub 32}H{sub 2}Fe{sub 2}O{sub 2} are studied by MCS. • The transition temperature of C{sub 32}H{sub 2}Fe{sub 2} and C{sub 32}H{sub 2}Fe{sub 2}O{sub 2} is deduced. • The magnetic hysteresis cycles are deduced for two graphene nano-ribbon.

Estimation of activity in primary coolant heat exchanger of Apsara reactor after 50 years of reactor operation

International Nuclear Information System (INIS)

Prasad, S.K.; Anilkumar, S.; Vajpayee, L.K.; Belhe, M.S.; Yadav, R.K.B.; Deolekar, S.S.

2012-01-01

The primary coolant heat exchanger of Apsara Reactor was in operation for 53 years and as a part of partial decommissioning of Apsara Primary Coolant Heat Exchanger (PHEx) was decommissioned and disposed off as active waste. The long lived component deposited in the SS tubes inside the heat exchanger was assessed by taking the scrape samples and in situ gamma spectrometry technique employing NaI(Tl) detector. The data obtained by experimental measurements were validated by Monte Carlo simulation method. From the present studies, it was shown that 137 Cs and 144 Ce as the major isotopes deposited on the SS tube of heat exchanger. In this paper the authors describes the details of the methodology adopted for the assessment of radioactivity content and the results obtained. This give a reliable method to estimate the activity disposed for waste management accounting purpose in a long and heavy reactor component. The upper bound of total activity in PHEx 39.0μCi. (author)

Wetting and layering transitions in a nano-dendrimer PAMAM structure: Monte Carlo study

Science.gov (United States)

Aouini, S.; Ziti, S.; Labrim, H.; Bahmad, L.

2016-10-01

This study is based on a nano-model of the dendrimer polyamidoamine (PAMAM). The idea is to examine the magnetic properties of such models in the context of wetting and the layering transitions. The studied system consists of spins σ ={1/2} Ising ferromagnetic in real nanostructure found in different scientific domains. To study this system, we perform Monte Carlo simulations leading to interesting results recapitulated in two classes. The former is the ground state phase diagrams study. The latter is the magnetic properties at non null temperatures. Also, we analyzed the effect of the terms present in the Hamiltonian governing our system such as the external magnetic field and the exchange couplings interactions.

Validation of the BUGJEFF311.BOLIB, BUGENDF70.BOLIB and BUGLE-B7 broad-group libraries on the PCA-Replica (H2O/Fe neutron shielding benchmark experiment

Directory of Open Access Journals (Sweden)

Pescarini Massimo

2016-01-01

Full Text Available The PCA-Replica 12/13 (H2O/Fe neutron shielding benchmark experiment was analysed using the TORT-3.2 3D SN code. PCA-Replica reproduces a PWR ex-core radial geometry with alternate layers of water and steel including a pressure vessel simulator. Three broad-group coupled neutron/photon working cross section libraries in FIDO-ANISN format with the same energy group structure (47 n + 20 γ and based on different nuclear data were alternatively used: the ENEA BUGJEFF311.BOLIB (JEFF-3.1.1 and UGENDF70.BOLIB (ENDF/B-VII.0 libraries and the ORNL BUGLE-B7 (ENDF/B-VII.0 library. Dosimeter cross sections derived from the IAEA IRDF-2002 dosimetry file were employed. The calculated reaction rates for the Rh-103(n,n′Rh-103m, In-115(n,n′In-115m and S-32(n,pP-32 threshold activation dosimeters and the calculated neutron spectra are compared with the corresponding experimental results.

Validation of the BUGJEFF311.BOLIB, BUGENDF70.BOLIB and BUGLE-B7 broad-group libraries on the PCA-Replica (H2O/Fe) neutron shielding benchmark experiment

Science.gov (United States)

Pescarini, Massimo; Orsi, Roberto; Frisoni, Manuela

2016-03-01

The PCA-Replica 12/13 (H2O/Fe) neutron shielding benchmark experiment was analysed using the TORT-3.2 3D SN code. PCA-Replica reproduces a PWR ex-core radial geometry with alternate layers of water and steel including a pressure vessel simulator. Three broad-group coupled neutron/photon working cross section libraries in FIDO-ANISN format with the same energy group structure (47 n + 20 γ) and based on different nuclear data were alternatively used: the ENEA BUGJEFF311.BOLIB (JEFF-3.1.1) and UGENDF70.BOLIB (ENDF/B-VII.0) libraries and the ORNL BUGLE-B7 (ENDF/B-VII.0) library. Dosimeter cross sections derived from the IAEA IRDF-2002 dosimetry file were employed. The calculated reaction rates for the Rh-103(n,n')Rh-103m, In-115(n,n')In-115m and S-32(n,p)P-32 threshold activation dosimeters and the calculated neutron spectra are compared with the corresponding experimental results.

Linear filtering applied to Monte Carlo criticality calculations

International Nuclear Information System (INIS)

Morrison, G.W.; Pike, D.H.; Petrie, L.M.

1975-01-01

A significant improvement in the acceleration of the convergence of the eigenvalue computed by Monte Carlo techniques has been developed by applying linear filtering theory to Monte Carlo calculations for multiplying systems. A Kalman filter was applied to a KENO Monte Carlo calculation of an experimental critical system consisting of eight interacting units of fissile material. A comparison of the filter estimate and the Monte Carlo realization was made. The Kalman filter converged in five iterations to 0.9977. After 95 iterations, the average k-eff from the Monte Carlo calculation was 0.9981. This demonstrates that the Kalman filter has the potential of reducing the calculational effort of multiplying systems. Other examples and results are discussed

Burnup calculations using Monte Carlo method

International Nuclear Information System (INIS)

Ghosh, Biplab; Degweker, S.B.

2009-01-01

In the recent years, interest in burnup calculations using Monte Carlo methods has gained momentum. Previous burn up codes have used multigroup transport theory based calculations followed by diffusion theory based core calculations for the neutronic portion of codes. The transport theory methods invariably make approximations with regard to treatment of the energy and angle variables involved in scattering, besides approximations related to geometry simplification. Cell homogenisation to produce diffusion, theory parameters adds to these approximations. Moreover, while diffusion theory works for most reactors, it does not produce accurate results in systems that have strong gradients, strong absorbers or large voids. Also, diffusion theory codes are geometry limited (rectangular, hexagonal, cylindrical, and spherical coordinates). Monte Carlo methods are ideal to solve very heterogeneous reactors and/or lattices/assemblies in which considerable burnable poisons are used. The key feature of this approach is that Monte Carlo methods permit essentially 'exact' modeling of all geometrical detail, without resort to ene and spatial homogenization of neutron cross sections. Monte Carlo method would also be better for in Accelerator Driven Systems (ADS) which could have strong gradients due to the external source and a sub-critical assembly. To meet the demand for an accurate burnup code, we have developed a Monte Carlo burnup calculation code system in which Monte Carlo neutron transport code is coupled with a versatile code (McBurn) for calculating the buildup and decay of nuclides in nuclear materials. McBurn is developed from scratch by the authors. In this article we will discuss our effort in developing the continuous energy Monte Carlo burn-up code, McBurn. McBurn is intended for entire reactor core as well as for unit cells and assemblies. Generally, McBurn can do burnup of any geometrical system which can be handled by the underlying Monte Carlo transport code

Il contributo dell'ECU alla stabilità dei cambi: una replica. (The contribution of the ECU to exchange-rate stability. A comment

Directory of Open Access Journals (Sweden)

M. SARCINELLI

2013-12-01

Full Text Available L'articolo è una breve nota critica alcuni elementi essenziali di Jager e De Jong del potenziale impatto del dell'ECU privato sulla stabilità dei tassi di cambio mondiale ed europeo ( 1988 . L'autore fornisce tre punti di critica che minano l'analisi di quel articolo. In primo luogo , l'ECU deve essere considerata in tutte le sue funzioni di una valuta di riserva internazionale e non solo come valuta di investimento . In secondo luogo, la restrittività delle assunzioni sottostanti l'approccio di portafoglio fanno esito degli autori inutile nella pratica . In terzo luogo, il risultato dei loro calcoli favorisce l'ipotesi che la centralina crea stabilità dei cambi The article is a brief note criticising some essential elements of Jager and De Jong’s The private ECU’s potential impact on Global and European exchange-rate stability (1988. The author provides three points of criticism which undermine that article’s analysis. Firstly, the ECU ought to be considered in all its functions of an international reserve currency and not only as an investment currency. Secondly, the restrictiveness of the assumptions underlying the portfolio approach make the authors’ outcome useless in practice. Thirdly, the outcome of their calculations favours the hypothesis that the ECU creates exchange-rate stability.JEL: F33, F36

Monte Carlo simulations for plasma physics

International Nuclear Information System (INIS)

Okamoto, M.; Murakami, S.; Nakajima, N.; Wang, W.X.

2000-07-01

Plasma behaviours are very complicated and the analyses are generally difficult. However, when the collisional processes play an important role in the plasma behaviour, the Monte Carlo method is often employed as a useful tool. For examples, in neutral particle injection heating (NBI heating), electron or ion cyclotron heating, and alpha heating, Coulomb collisions slow down high energetic particles and pitch angle scatter them. These processes are often studied by the Monte Carlo technique and good agreements can be obtained with the experimental results. Recently, Monte Carlo Method has been developed to study fast particle transports associated with heating and generating the radial electric field. Further it is applied to investigating the neoclassical transport in the plasma with steep gradients of density and temperatures which is beyong the conventional neoclassical theory. In this report, we briefly summarize the researches done by the present authors utilizing the Monte Carlo method. (author)

Neutrino oscillation parameter sampling with MonteCUBES

Science.gov (United States)

Blennow, Mattias; Fernandez-Martinez, Enrique

2010-01-01

We present MonteCUBES ("Monte Carlo Utility Based Experiment Simulator"), a software package designed to sample the neutrino oscillation parameter space through Markov Chain Monte Carlo algorithms. MonteCUBES makes use of the GLoBES software so that the existing experiment definitions for GLoBES, describing long baseline and reactor experiments, can be used with MonteCUBES. MonteCUBES consists of two main parts: The first is a C library, written as a plug-in for GLoBES, implementing the Markov Chain Monte Carlo algorithm to sample the parameter space. The second part is a user-friendly graphical Matlab interface to easily read, analyze, plot and export the results of the parameter space sampling. Program summaryProgram title: MonteCUBES (Monte Carlo Utility Based Experiment Simulator) Catalogue identifier: AEFJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence No. of lines in distributed program, including test data, etc.: 69 634 No. of bytes in distributed program, including test data, etc.: 3 980 776 Distribution format: tar.gz Programming language: C Computer: MonteCUBES builds and installs on 32 bit and 64 bit Linux systems where GLoBES is installed Operating system: 32 bit and 64 bit Linux RAM: Typically a few MBs Classification: 11.1 External routines: GLoBES [1,2] and routines/libraries used by GLoBES Subprograms used:Cat Id ADZI_v1_0, Title GLoBES, Reference CPC 177 (2007) 439 Nature of problem: Since neutrino masses do not appear in the standard model of particle physics, many models of neutrino masses also induce other types of new physics, which could affect the outcome of neutrino oscillation experiments. In general, these new physics imply high-dimensional parameter spaces that are difficult to explore using classical methods such as multi-dimensional projections and minimizations, such as those

Modeling of exchange bias in the antiferromagnetic (core)/ferromagnetic (shell) nanoparticles with specialized shapes

International Nuclear Information System (INIS)

Hu Yong; Liu Yan; Du An

2011-01-01

Zero-field-cooled (ZFC) and field-cooled (FC) hysteresis loops of egg- and ellipsoid-shaped nanoparticles with inverted ferromagnetic (FM)-antiferromagnetic (AFM) core-shell morphologies are simulated using a modified Monte Carlo method, which takes into account both the thermal fluctuations and energy barriers during the rotation of spin. Pronounced exchange bias (EB) fields and reduced coercivities are obtained in the FC hysteresis loops. The analysis of the microscopic spin configurations allows us to conclude that the magnetization reversal occurs by means of the nucleation process during both the ZFC and FC hysteresis branches. The nucleation takes place in the form of 'sparks' resulting from the energy competition and the morphology of the nanoparticle. The appearance of EB in the FC hysteresis loops is only dependent on that the movements of 'sparks' driven by magnetic field at both branches of hysteresis loops are not along the same axis, which is independent of the strength of AFM anisotropy. The tilt of 'spark' movement with respect to the symmetric axis implies the existence of additional unidirectional anisotropy at the AFM/FM interfaces as a consequence of the surplus magnetization in the AFM core, which is the commonly accepted origin of EB. Our simulations allow us to clarify the microscopic mechanisms of the observed EB behavior, not accessible in experiments. - Highlights: → A modified Monte Carlo method considers thermal fluctuations and energy barriers. → Egg and ellipsoid nanoparticles with inverted core-shell morphology are studied. → Pronounced exchange bias fields and reduced coercivities may be detected. → 'Sparks' representing nucleation sites due to energy competition are observed. → 'Sparks' can reflect or check directly and vividly the origin of exchange bias.

Simulated tempering distributed replica sampling: A practical guide to enhanced conformational sampling

Energy Technology Data Exchange (ETDEWEB)

Rauscher, Sarah; Pomes, Regis, E-mail: pomes@sickkids.ca

2010-11-01

Simulated tempering distributed replica sampling (STDR) is a generalized-ensemble method designed specifically for simulations of large molecular systems on shared and heterogeneous computing platforms [Rauscher, Neale and Pomes (2009) J. Chem. Theor. Comput. 5, 2640]. The STDR algorithm consists of an alternation of two steps: (1) a short molecular dynamics (MD) simulation; and (2) a stochastic temperature jump. Repeating these steps thousands of times results in a random walk in temperature, which allows the system to overcome energetic barriers, thereby enhancing conformational sampling. The aim of the present paper is to provide a practical guide to applying STDR to complex biomolecular systems. We discuss the details of our STDR implementation, which is a highly-parallel algorithm designed to maximize computational efficiency while simultaneously minimizing network communication and data storage requirements. Using a 35-residue disordered peptide in explicit water as a test system, we characterize the efficiency of the STDR algorithm with respect to both diffusion in temperature space and statistical convergence of structural properties. Importantly, we show that STDR provides a dramatic enhancement of conformational sampling compared to a canonical MD simulation.

Monte Carlo methods and models in finance and insurance

CERN Document Server

Korn, Ralf; Kroisandt, Gerald

2010-01-01

Offering a unique balance between applications and calculations, Monte Carlo Methods and Models in Finance and Insurance incorporates the application background of finance and insurance with the theory and applications of Monte Carlo methods. It presents recent methods and algorithms, including the multilevel Monte Carlo method, the statistical Romberg method, and the Heath-Platen estimator, as well as recent financial and actuarial models, such as the Cheyette and dynamic mortality models. The authors separately discuss Monte Carlo techniques, stochastic process basics, and the theoretical background and intuition behind financial and actuarial mathematics, before bringing the topics together to apply the Monte Carlo methods to areas of finance and insurance. This allows for the easy identification of standard Monte Carlo tools and for a detailed focus on the main principles of financial and insurance mathematics. The book describes high-level Monte Carlo methods for standard simulation and the simulation of...

Multi-step magnetization of the Ising model on a Shastry-Sutherland lattice: a Monte Carlo simulation

International Nuclear Information System (INIS)

Huang, W C; Huo, L; Tian, G; Qian, H R; Gao, X S; Qin, M H; Liu, J-M

2012-01-01

The magnetization behaviors and spin configurations of the classical Ising model on a Shastry-Sutherland lattice are investigated using Monte Carlo simulations, in order to understand the fascinating magnetization plateaus observed in TmB 4 and other rare-earth tetraborides. The simulations reproduce the 1/2 magnetization plateau by taking into account the dipole-dipole interaction. In addition, a narrow 2/3 magnetization step at low temperature is predicted in our simulation. The multi-step magnetization can be understood as the consequence of the competitions among the spin-exchange interaction, the dipole-dipole interaction, and the static magnetic energy.

Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg

International Nuclear Information System (INIS)

Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity; Rohatgi, Aashish

2016-01-01

Vacancy-mediated diffusion of an Al atom in the pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated on the fly using the climbing image nudged-elastic-band method and binary Mg–Al modified embedded-atom method interatomic potential. Diffusivities of an Al atom obtained from SLKMC simulations show the same behavior as observed in experimental and theoretical studies available in the literature; that is, an Al atom diffuses faster within the basal plane than along the c-axis. Although the effective activation barriers for an Al atom diffusion from SLKMC simulations are close to experimental and theoretical values, the effective prefactors are lower than those obtained from experiments. We present all the possible vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers identified in SLKMC simulations. A simple mapping scheme to map an HCP lattice onto a simple cubic lattice is described, which enables simulation of the HCP lattice using the on-lattice framework. We also present the pattern recognition scheme which is used in SLKMC simulations to identify the local Al atom configuration around a vacancy. (paper)

Simulation and the Monte Carlo method

CERN Document Server

Rubinstein, Reuven Y

2016-01-01

Simulation and the Monte Carlo Method, Third Edition reflects the latest developments in the field and presents a fully updated and comprehensive account of the major topics that have emerged in Monte Carlo simulation since the publication of the classic First Edition over more than a quarter of a century ago. While maintaining its accessible and intuitive approach, this revised edition features a wealth of up-to-date information that facilitates a deeper understanding of problem solving across a wide array of subject areas, such as engineering, statistics, computer science, mathematics, and the physical and life sciences. The book begins with a modernized introduction that addresses the basic concepts of probability, Markov processes, and convex optimization. Subsequent chapters discuss the dramatic changes that have occurred in the field of the Monte Carlo method, with coverage of many modern topics including: Markov Chain Monte Carlo, variance reduction techniques such as the transform likelihood ratio...

A new scaling approach for the mesoscale simulation of magnetic domain structures using Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Radhakrishnan, B., E-mail: radhakrishnb@ornl.gov; Eisenbach, M.; Burress, T.A.

2017-06-15

Highlights: • Developed new scaling technique for dipole–dipole interaction energy. • Developed new scaling technique for exchange interaction energy. • Used scaling laws to extend atomistic simulations to micrometer length scale. • Demonstrated transition from mono-domain to vortex magnetic structure. • Simulated domain wall width and transition length scale agree with experiments. - Abstract: A new scaling approach has been proposed for the spin exchange and the dipole–dipole interaction energy as a function of the system size. The computed scaling laws are used in atomistic Monte Carlo simulations of magnetic moment evolution to predict the transition from single domain to a vortex structure as the system size increases. The width of a 180° – domain wall extracted from the simulated structures is in close agreement with experimentally values for an F–Si alloy. The transition size from a single domain to a vortex structure is also in close agreement with theoretically predicted and experimentally measured values for Fe.

Lecture 1. Monte Carlo basics. Lecture 2. Adjoint Monte Carlo. Lecture 3. Coupled Forward-Adjoint calculations

Energy Technology Data Exchange (ETDEWEB)

Hoogenboom, J.E. [Delft University of Technology, Interfaculty Reactor Institute, Delft (Netherlands)

2000-07-01

The Monte Carlo method is a statistical method to solve mathematical and physical problems using random numbers. The principle of the methods will be demonstrated for a simple mathematical problem and for neutron transport. Various types of estimators will be discussed, as well as generally applied variance reduction methods like splitting, Russian roulette and importance biasing. The theoretical formulation for solving eigenvalue problems for multiplying systems will be shown. Some reflections will be given about the applicability of the Monte Carlo method, its limitations and its future prospects for reactor physics calculations. Adjoint Monte Carlo is a Monte Carlo game to solve the adjoint neutron (or photon) transport equation. The adjoint transport equation can be interpreted in terms of simulating histories of artificial particles, which show properties of neutrons that move backwards in history. These particles will start their history at the detector from which the response must be estimated and give a contribution to the estimated quantity when they hit or pass through the neutron source. Application to multigroup transport formulation will be demonstrated Possible implementation for the continuous energy case will be outlined. The inherent advantages and disadvantages of the method will be discussed. The Midway Monte Carlo method will be presented for calculating a detector response due to a (neutron or photon) source. A derivation will be given of the basic formula for the Midway Monte Carlo method The black absorber technique, allowing for a cutoff of particle histories when reaching the midway surface in one of the calculations will be derived. An extension of the theory to coupled neutron-photon problems is given. The method will be demonstrated for an oil well logging problem, comprising a neutron source in a borehole and photon detectors to register the photons generated by inelastic neutron scattering. (author)

Lecture 1. Monte Carlo basics. Lecture 2. Adjoint Monte Carlo. Lecture 3. Coupled Forward-Adjoint calculations

International Nuclear Information System (INIS)

Hoogenboom, J.E.

2000-01-01

The Monte Carlo method is a statistical method to solve mathematical and physical problems using random numbers. The principle of the methods will be demonstrated for a simple mathematical problem and for neutron transport. Various types of estimators will be discussed, as well as generally applied variance reduction methods like splitting, Russian roulette and importance biasing. The theoretical formulation for solving eigenvalue problems for multiplying systems will be shown. Some reflections will be given about the applicability of the Monte Carlo method, its limitations and its future prospects for reactor physics calculations. Adjoint Monte Carlo is a Monte Carlo game to solve the adjoint neutron (or photon) transport equation. The adjoint transport equation can be interpreted in terms of simulating histories of artificial particles, which show properties of neutrons that move backwards in history. These particles will start their history at the detector from which the response must be estimated and give a contribution to the estimated quantity when they hit or pass through the neutron source. Application to multigroup transport formulation will be demonstrated Possible implementation for the continuous energy case will be outlined. The inherent advantages and disadvantages of the method will be discussed. The Midway Monte Carlo method will be presented for calculating a detector response due to a (neutron or photon) source. A derivation will be given of the basic formula for the Midway Monte Carlo method The black absorber technique, allowing for a cutoff of particle histories when reaching the midway surface in one of the calculations will be derived. An extension of the theory to coupled neutron-photon problems is given. The method will be demonstrated for an oil well logging problem, comprising a neutron source in a borehole and photon detectors to register the photons generated by inelastic neutron scattering. (author)

Monte Carlo Techniques for Nuclear Systems - Theory Lectures

International Nuclear Information System (INIS)

Brown, Forrest B.; Univ. of New Mexico, Albuquerque, NM

2016-01-01

These are lecture notes for a Monte Carlo class given at the University of New Mexico. The following topics are covered: course information; nuclear eng. review & MC; random numbers and sampling; computational geometry; collision physics; tallies and statistics; eigenvalue calculations I; eigenvalue calculations II; eigenvalue calculations III; variance reduction; parallel Monte Carlo; parameter studies; fission matrix and higher eigenmodes; doppler broadening; Monte Carlo depletion; HTGR modeling; coupled MC and T/H calculations; fission energy deposition. Solving particle transport problems with the Monte Carlo method is simple - just simulate the particle behavior. The devil is in the details, however. These lectures provide a balanced approach to the theory and practice of Monte Carlo simulation codes. The first lectures provide an overview of Monte Carlo simulation methods, covering the transport equation, random sampling, computational geometry, collision physics, and statistics. The next lectures focus on the state-of-the-art in Monte Carlo criticality simulations, covering the theory of eigenvalue calculations, convergence analysis, dominance ratio calculations, bias in Keff and tallies, bias in uncertainties, a case study of a realistic calculation, and Wielandt acceleration techniques. The remaining lectures cover advanced topics, including HTGR modeling and stochastic geometry, temperature dependence, fission energy deposition, depletion calculations, parallel calculations, and parameter studies. This portion of the class focuses on using MCNP to perform criticality calculations for reactor physics and criticality safety applications. It is an intermediate level class, intended for those with at least some familiarity with MCNP. Class examples provide hands-on experience at running the code, plotting both geometry and results, and understanding the code output. The class includes lectures & hands-on computer use for a variety of Monte Carlo calculations

Monte Carlo Techniques for Nuclear Systems - Theory Lectures

Energy Technology Data Exchange (ETDEWEB)

Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications Group; Univ. of New Mexico, Albuquerque, NM (United States). Nuclear Engineering Dept.

2016-11-29

These are lecture notes for a Monte Carlo class given at the University of New Mexico. The following topics are covered: course information; nuclear eng. review & MC; random numbers and sampling; computational geometry; collision physics; tallies and statistics; eigenvalue calculations I; eigenvalue calculations II; eigenvalue calculations III; variance reduction; parallel Monte Carlo; parameter studies; fission matrix and higher eigenmodes; doppler broadening; Monte Carlo depletion; HTGR modeling; coupled MC and T/H calculations; fission energy deposition. Solving particle transport problems with the Monte Carlo method is simple - just simulate the particle behavior. The devil is in the details, however. These lectures provide a balanced approach to the theory and practice of Monte Carlo simulation codes. The first lectures provide an overview of Monte Carlo simulation methods, covering the transport equation, random sampling, computational geometry, collision physics, and statistics. The next lectures focus on the state-of-the-art in Monte Carlo criticality simulations, covering the theory of eigenvalue calculations, convergence analysis, dominance ratio calculations, bias in Keff and tallies, bias in uncertainties, a case study of a realistic calculation, and Wielandt acceleration techniques. The remaining lectures cover advanced topics, including HTGR modeling and stochastic geometry, temperature dependence, fission energy deposition, depletion calculations, parallel calculations, and parameter studies. This portion of the class focuses on using MCNP to perform criticality calculations for reactor physics and criticality safety applications. It is an intermediate level class, intended for those with at least some familiarity with MCNP. Class examples provide hands-on experience at running the code, plotting both geometry and results, and understanding the code output. The class includes lectures & hands-on computer use for a variety of Monte Carlo calculations

Monte Carlo Transport for Electron Thermal Transport

Science.gov (United States)

Chenhall, Jeffrey; Cao, Duc; Moses, Gregory

2015-11-01

The iSNB (implicit Schurtz Nicolai Busquet multigroup electron thermal transport method of Cao et al. is adapted into a Monte Carlo transport method in order to better model the effects of non-local behavior. The end goal is a hybrid transport-diffusion method that combines Monte Carlo Transport with a discrete diffusion Monte Carlo (DDMC). The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the method will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

Generalized hybrid Monte Carlo - CMFD methods for fission source convergence

International Nuclear Information System (INIS)

Wolters, Emily R.; Larsen, Edward W.; Martin, William R.

2011-01-01

In this paper, we generalize the recently published 'CMFD-Accelerated Monte Carlo' method and present two new methods that reduce the statistical error in CMFD-Accelerated Monte Carlo. The CMFD-Accelerated Monte Carlo method uses Monte Carlo to estimate nonlinear functionals used in low-order CMFD equations for the eigenfunction and eigenvalue. The Monte Carlo fission source is then modified to match the resulting CMFD fission source in a 'feedback' procedure. The two proposed methods differ from CMFD-Accelerated Monte Carlo in the definition of the required nonlinear functionals, but they have identical CMFD equations. The proposed methods are compared with CMFD-Accelerated Monte Carlo on a high dominance ratio test problem. All hybrid methods converge the Monte Carlo fission source almost immediately, leading to a large reduction in the number of inactive cycles required. The proposed methods stabilize the fission source more efficiently than CMFD-Accelerated Monte Carlo, leading to a reduction in the number of active cycles required. Finally, as in CMFD-Accelerated Monte Carlo, the apparent variance of the eigenfunction is approximately equal to the real variance, so the real error is well-estimated from a single calculation. This is an advantage over standard Monte Carlo, in which the real error can be underestimated due to inter-cycle correlation. (author)

A multi-transputer system for parallel Monte Carlo simulations of extensive air showers

International Nuclear Information System (INIS)

Gils, H.J.; Heck, D.; Oehlschlaeger, J.; Schatz, G.; Thouw, T.

1989-01-01

A multiprocessor computer system has been brought into operation at the Kernforschungszentrum Karlsruhe. It is dedicated to Monte Carlo simulations of extensive air showers induced by ultra-high energy cosmic rays. The architecture consists of two independently working VMEbus systems each with a 68020 microprocessor as host computer and twelve T800 transputers for parallel processing. The two systems are linked via Ethernet for data exchange. The T800 transputers are equipped with 4 Mbyte RAM each, sufficient to run rather large codes. The host computers are operated under UNIX 5.3. On the transputers compilers for PARALLEL FORTRAN, C, and PASCAL are available. The simple modular architecture of this parallel computer reflects the single purpose for which it is intended. The hardware of the multiprocessor computer is described as well as the way how the user software is handled and distributed to the 24 working processors. The performance of the parallel computer is demonstrated by well-known benchmarks and by realistic Monte Carlo simulations of air showers. Comparisons with other types of microprocessors and with large universal computers are made. It is demonstrated that a cost reduction by more than a factor of 20 is achieved by this system as compared to universal computer. (orig.)

Measurements of π{sup ±} differential yields from the surface of the T2K replica target for incoming 31 GeV/c protons with the NA61/SHINE spectrometer at the CERN SPS

Energy Technology Data Exchange (ETDEWEB)

Abgrall, N.; Ajaz, M.; Blondel, A.; Bravar, A.; Debieux, S.; Haesler, A.; Korzenev, A.; Ravonel, M. [University of Geneva, Geneva (Switzerland); Aduszkiewicz, A.; Dominik, W.; Kuich, M.; Matulewicz, T.; Posiadala-Zezula, M. [University of Warsaw, Warsaw (Poland); Ali, Y. [Jagiellonian University, Cracow (Poland); COMSATS Institute of Information Technology, Department of Physics, Islamabad (Pakistan); Andronov, E.; Feofilov, G.A.; Igolkin, S.; Kondratiev, V.P.; Seryakov, A.; Vechernin, V.V.; Vinogradov, L. [St. Petersburg State University, Saint Petersburg (Russian Federation); Anticic, T.; Kadija, K.; Susa, T. [Ruder Boskovic Institute, Zagreb (Croatia); Antoniou, N.; Christakoglou, P.; Davis, N.; Diakonos, F.; Kapoyannis, A.; Panagiotou, A.D.; Vassiliou, M. [University of Athens, Athens (Greece); Baatar, B.; Bunyatov, S.A.; Kolesnikov, V.I.; Krasnoperov, A.; Lyubushkin, V.V.; Malakhov, A.I.; Matveev, V.; Melkumov, G.L.; Tereshchenko, V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Bay, F.; Di Luise, S.; Rubbia, A.; Sgalaberna, D. [ETH Zuerich, Zuerich (Switzerland); Bluemer, J.; Dembinski, H.; Engel, R.; Herve, A.E.; Mathes, H.J.; Roth, M.; Szuba, M.; Ulrich, R.; Unger, M.; Veberic, D. [Karlsruhe Institute of Technology, Karlsruhe (Germany); Bogomilov, M.; Kolev, D.; Tsenov, R. [University of Sofia, Faculty of Physics, Sofia (Bulgaria); Brandin, A.; Selyuzhenkov, I.; Taranenko, A. [National Research Nuclear University ' ' MEPhI' ' (Moscow Engineering Physics Institute), Moscow (Russian Federation); Brzychczyk, J.; Larsen, D.; Planeta, R.; Richter-Was, E.; Staszel, P.; Wyszynski, O. [Jagiellonian University, Cracow (Poland); Busygina, O.; Golubeva, M.; Guber, F.; Ivashkin, A.; Kurepin, A.; Sadovsky, A. [Institute for Nuclear Research, Moscow (Russian Federation); Cirkovic, M.; Manic, D.; Puzovic, J. [University of Belgrade, Belgrade (Serbia); Czopowicz, T.; Dynowski, K.; Grebieszkow, K.; Mackowiak-Pawlowska, M.; Maksiak, B.; Sarnecki, R.; Slodkowski, M.; Tefelska, A.; Tefelski, D. [Warsaw University of Technology, Warsaw (Poland); Deveaux, M.; Koziel, M.; Renfordt, R.; Stroebele, H. [University of Frankfurt, Frankfurt (Germany); Dumarchez, J.; Robert, A. [LPNHE, University of Paris VI and VII, Paris (France); Ereditato, A.; Hierholzer, M.; Nirkko, M.; Pistillo, C.; Redij, A. [University of Bern, Bern (Switzerland); Fodor, Z. [Wigner Research Centre for Physics of the Hungarian Academy of Sciences, Budapest (Hungary); University of Wroclaw, Wroclaw (Poland); Garibov, A. [National Nuclear Research Center, Baku (Azerbaijan); Gazdzicki, M. [University of Frankfurt, Frankfurt (Germany); Jan Kochanowski University in Kielce, Kielce (Poland); Grzeszczuk, A.; Kaptur, E.; Kisiel, J.; Kowalski, S.; Pulawski, S.; Schmidt, K.; Wilczek, A. [University of Silesia, Katowice (Poland); Hasegawa, T.; Kobayashi, T.; Nakadaira, T.; Nishikawa, K.; Sakashita, K.; Sekiguchi, T.; Shibata, M.; Tada, M.; Friend, M. [Institute for Particle and Nuclear Studies, Tsukuba (Japan); Johnson, S.R.; Marino, A.D.; Rumberger, B.T.; Zimmerman, E.D. [University of Colorado, Boulder (United States); Kowalik, K.; Rondio, E.; Stepaniak, J. [National Centre for Nuclear Research, Warsaw (Poland); Laszlo, A.; Marton, K.; Vesztergombi, G. [Wigner Research Centre for Physics of the Hungarian Academy of Sciences, Budapest (Hungary); Lewicki, M.; Naskret, M.; Turko, L. [University of Wroclaw, Wroclaw (Poland); Marcinek, A. [Jagiellonian University, Cracow (Poland); University of Wroclaw, Wroclaw (PL); Messerly, B.; Nagai, Y.; Paolone, V. [University of Pittsburgh, Pittsburgh (US); Mills, G.B.; Yarritu, K. [Los Alamos National Laboratory, Los Alamos (US); Morozov, S.; Petukhov, O. [Institute for Nuclear Research, Moscow (RU); National Research Nuclear University ' ' MEPhI' ' (Moscow Engineering Physics Institute), Moscow (RU); Mrowczynski, S.; Rybczynski, M.; Seyboth, P.; Stefanek, G.; Wlodarczyk, Z.; Wojtaszek-Szwarc, A. [Jan Kochanowski University in Kielce, Kielce (PL); Pavin, M. [Ruder Boskovic Institute, Zagreb (HR); LPNHE, University of Paris VI and VII, Paris (FR); Popov, B.A. [LPNHE, University of Paris VI and VII, Paris (FR); Joint Institute for Nuclear Research, Dubna (RU); Rauch, W. [Fachhochschule Frankfurt, Frankfurt (DE); Roehrich, D. [University of Bergen, Bergen (NO); Rustamov, A. [National Nuclear Research Center, Baku (AZ); University of Frankfurt, Frankfurt (DE); Zambelli, L. [LPNHE, University of Paris VI and VII, Paris (FR); Institute for Particle and Nuclear Studies, Tsukuba (JP); Galymov, V. [IPNL, University of Lyon, Villeurbanne (FR); Hartz, M. [Kavli Institute for the Physics and Mathematics of the Universe (WPI), The University of Tokyo Institutes for Advanced Study, University of Tokyo, Kashiwa, Chiba (JP); TRIUMF, Vancouver, BC (CA); Hiraki, T.; Ichikawa, A.; Kubo, H.; Matsuoka, K.; Murakami, A.; Nakaya, T.; Suzuki, K. [Kyoto University, Department of Physics, Kyoto (JP); Tzanov, M. [Louisiana State University, Department of Physics and Astronomy, Baton Rouge, LA (US); Yu, M. [York University, Department of Physics and Astronomy, Toronto, ON (CA); Collaboration: NA61/SHINE Collaboration

2016-11-15

Measurements of particle emission from a replica of the T2K 90 cm-long carbon target were performed in the NA61/SHINE experiment at CERN SPS, using data collected during a high-statistics run in 2009. An efficient use of the long-target measurements for neutrino flux predictions in T2K requires dedicated reconstruction and analysis techniques. Fully-corrected differential yields of π{sup ±}-mesons from the surface of the T2K replica target for incoming 31 GeV/c protons are presented. A possible strategy to implement these results into the T2K neutrino beam predictions is discussed and the propagation of the uncertainties of these results to the final neutrino flux is performed. (orig.)

Evaluating Predictive Uncertainty of Hyporheic Exchange Modelling

Science.gov (United States)

Chow, R.; Bennett, J.; Dugge, J.; Wöhling, T.; Nowak, W.

2017-12-01

Hyporheic exchange is the interaction of water between rivers and groundwater, and is difficult to predict. One of the largest contributions to predictive uncertainty for hyporheic fluxes have been attributed to the representation of heterogeneous subsurface properties. This research aims to evaluate which aspect of the subsurface representation - the spatial distribution of hydrofacies or the model for local-scale (within-facies) heterogeneity - most influences the predictive uncertainty. Also, we seek to identify data types that help reduce this uncertainty best. For this investigation, we conduct a modelling study of the Steinlach River meander, in Southwest Germany. The Steinlach River meander is an experimental site established in 2010 to monitor hyporheic exchange at the meander scale. We use HydroGeoSphere, a fully integrated surface water-groundwater model, to model hyporheic exchange and to assess the predictive uncertainty of hyporheic exchange transit times (HETT). A highly parameterized complex model is built and treated as `virtual reality', which is in turn modelled with simpler subsurface parameterization schemes (Figure). Then, we conduct Monte-Carlo simulations with these models to estimate the predictive uncertainty. Results indicate that: Uncertainty in HETT is relatively small for early times and increases with transit times. Uncertainty from local-scale heterogeneity is negligible compared to uncertainty in the hydrofacies distribution. Introducing more data to a poor model structure may reduce predictive variance, but does not reduce predictive bias. Hydraulic head observations alone cannot constrain the uncertainty of HETT, however an estimate of hyporheic exchange flux proves to be more effective at reducing this uncertainty. Figure: Approach for evaluating predictive model uncertainty. A conceptual model is first developed from the field investigations. A complex model (`virtual reality') is then developed based on that conceptual model

Mean field simulation for Monte Carlo integration

CERN Document Server

Del Moral, Pierre

2013-01-01

In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko

Magnetisation switching in a ferromagnetic Heisenberg nanoparticle with uniaxial anisotropy: a Monte Carlo investigation

International Nuclear Information System (INIS)

Ledue, D.; Berche, P.E.; Patte, R.

2004-01-01

We investigate the thermal-activated magnetisation reversal in a single ferromagnetic nanoparticle with uniaxial anisotropy using Monte Carlo simulations. The aim of this work is to reproduce the reversal magnetisation by uniform rotation at very low temperature in the high-energy barrier hypothesis, that is to realize the Neel-Brown model. For this purpose we have considered a simple cubic nanoparticle where each site is occupied by a classical Heisenberg spin. The Hamiltonian is the sum of an exchange interaction term, a single-ion anisotropy term and a Zeeman interaction term. Our numerical data of the thermal variation of the switching field are compared to an approximated expression and previous experimental results on Co nanoparticles

Variational Variance Reduction for Monte Carlo Criticality Calculations

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Larsen, Edward W.

2001-01-01

A new variational variance reduction (VVR) method for Monte Carlo criticality calculations was developed. This method employs (a) a variational functional that is more accurate than the standard direct functional, (b) a representation of the deterministically obtained adjoint flux that is especially accurate for optically thick problems with high scattering ratios, and (c) estimates of the forward flux obtained by Monte Carlo. The VVR method requires no nonanalog Monte Carlo biasing, but it may be used in conjunction with Monte Carlo biasing schemes. Some results are presented from a class of criticality calculations involving alternating arrays of fuel and moderator regions

Monte Carlo Solutions for Blind Phase Noise Estimation

Directory of Open Access Journals (Sweden)

Çırpan Hakan

2009-01-01

Full Text Available This paper investigates the use of Monte Carlo sampling methods for phase noise estimation on additive white Gaussian noise (AWGN channels. The main contributions of the paper are (i the development of a Monte Carlo framework for phase noise estimation, with special attention to sequential importance sampling and Rao-Blackwellization, (ii the interpretation of existing Monte Carlo solutions within this generic framework, and (iii the derivation of a novel phase noise estimator. Contrary to the ad hoc phase noise estimators that have been proposed in the past, the estimators considered in this paper are derived from solid probabilistic and performance-determining arguments. Computer simulations demonstrate that, on one hand, the Monte Carlo phase noise estimators outperform the existing estimators and, on the other hand, our newly proposed solution exhibits a lower complexity than the existing Monte Carlo solutions.

Supervised Learning of Two-Layer Perceptron under the Existence of External Noise — Learning Curve of Boolean Functions of Two Variables in Tree-Like Architecture —

Science.gov (United States)

Uezu, Tatsuya; Kiyokawa, Shuji

2016-06-01

We investigate the supervised batch learning of Boolean functions expressed by a two-layer perceptron with a tree-like structure. We adopt continuous weights (spherical model) and the Gibbs algorithm. We study the Parity and And machines and two types of noise, input and output noise, together with the noiseless case. We assume that only the teacher suffers from noise. By using the replica method, we derive the saddle point equations for order parameters under the replica symmetric (RS) ansatz. We study the critical value αC of the loading rate α above which the learning phase exists for cases with and without noise. We find that αC is nonzero for the Parity machine, while it is zero for the And machine. We derive the exponents barβ of order parameters expressed as (α - α C)bar{β} when α is near to αC. Furthermore, in the Parity machine, when noise exists, we find a spin glass solution, in which the overlap between the teacher and student vectors is zero but that between student vectors is nonzero. We perform Markov chain Monte Carlo simulations by simulated annealing and also by exchange Monte Carlo simulations in both machines. In the Parity machine, we study the de Almeida-Thouless stability, and by comparing theoretical and numerical results, we find that there exist parameter regions where the RS solution is unstable, and that the spin glass solution is metastable or unstable. We also study asymptotic learning behavior for large α and derive the exponents hat{β } of order parameters expressed as α - hat{β } when α is large in both machines. By simulated annealing simulations, we confirm these results and conclude that learning takes place for the input noise case with any noise amplitude and for the output noise case when the probability that the teacher's output is reversed is less than one-half.

Monte Carlo based diffusion coefficients for LMFBR analysis

International Nuclear Information System (INIS)

Van Rooijen, Willem F.G.; Takeda, Toshikazu; Hazama, Taira

2010-01-01

A method based on Monte Carlo calculations is developed to estimate the diffusion coefficient of unit cells. The method uses a geometrical model similar to that used in lattice theory, but does not use the assumption of a separable fundamental mode used in lattice theory. The method uses standard Monte Carlo flux and current tallies, and the continuous energy Monte Carlo code MVP was used without modifications. Four models are presented to derive the diffusion coefficient from tally results of flux and partial currents. In this paper the method is applied to the calculation of a plate cell of the fast-spectrum critical facility ZEBRA. Conventional calculations of the diffusion coefficient diverge in the presence of planar voids in the lattice, but our Monte Carlo method can treat this situation without any problem. The Monte Carlo method was used to investigate the influence of geometrical modeling as well as the directional dependence of the diffusion coefficient. The method can be used to estimate the diffusion coefficient of complicated unit cells, the limitation being the capabilities of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained with deterministic codes. (author)

Modeling Philippine Stock Exchange Composite Index Using Weighted Geometric Brownian Motion Forecasts

Directory of Open Access Journals (Sweden)

Gayo Willy

2016-01-01

Full Text Available Philippine Stock Exchange Composite Index (PSEi is the main stock index of the Philippine Stock Exchange (PSE. PSEi is computed using a weighted mean of the top 30 publicly traded companies in the Philippines, called component stocks. It provides a single value by which the performance of the Philippine stock market is measured. Unfortunately, these weights, which may vary for every trading day, are not disclosed by the PSE. In this paper, we propose a model of forecasting the PSEi by estimating the weights based on historical data and forecasting each component stock using Monte Carlo simulation based on a Geometric Brownian Motion (GBM assumption. The model performance is evaluated and its forecast compared is with the results using a direct GBM forecast of PSEi over different forecast periods. Results showed that the forecasts using WGBM will yield smaller error compared to direct GBM forecast of PSEi.

A monte carlo simulation model for the steady-state plasma in the scrape-off layer

International Nuclear Information System (INIS)

Wang, W.X.; Okamoto, M.; Nakajima, N.; Murakami, S.; Ohyabu, N.

1995-12-01

A new Monte Carlo simulation model for the scrape-off layer (SOL) plasma is proposed to investigate a feasibility of so-called 'high temperature divertor operation'. In the model, Coulomb collision effect is accurately described by a nonlinear Monte Carlo collision operator; a conductive heat flux into the SOL is effectively modelled via randomly exchanging the source particles and SOL particles; secondary electrons are included. The steady state of the SOL plasma, which satisfies particle and energy balances and the neutrality constraint, is determined in terms of total particle and heat fluxes across the separatrix, the edge plasma temperature, the secondary electron emission rate, and the SOL size. The model gives gross features of the SOL such as plasma temperatures and densities, the total sheath potential drop, and the sheath energy transmission factor. The simulations are performed for collisional SOL plasma to confirm the validity of the proposed model. It is found that the potential drop and the electron energy transmission factor are in close agreement with theoretical predictions. The present model can provide primarily useful information for collisionless SOL plasma which is difficult to be understood analytically. (author)

Computer system for Monte Carlo experimentation

International Nuclear Information System (INIS)

Grier, D.A.

1986-01-01

A new computer system for Monte Carlo Experimentation is presented. The new system speeds and simplifies the process of coding and preparing a Monte Carlo Experiment; it also encourages the proper design of Monte Carlo Experiments, and the careful analysis of the experimental results. A new functional language is the core of this system. Monte Carlo Experiments, and their experimental designs, are programmed in this new language; those programs are compiled into Fortran output. The Fortran output is then compiled and executed. The experimental results are analyzed with a standard statistics package such as Si, Isp, or Minitab or with a user-supplied program. Both the experimental results and the experimental design may be directly loaded into the workspace of those packages. The new functional language frees programmers from many of the details of programming an experiment. Experimental designs such as factorial, fractional factorial, or latin square are easily described by the control structures and expressions of the language. Specific mathematical modes are generated by the routines of the language

Development of tire road noise chassis-dynamometer simulator. Effect of ISO surface replica model pad on tire road noise; Shisakushita tire romen soon shiken`yo jissha daijo simulator ni tsuite. ISO romen mogi pad wo sochakushita koka ni kansuru kisoteki kento

Energy Technology Data Exchange (ETDEWEB)

Tanaka, T; Murakami, T; Ogata, S; Sakamoto, I [Traffic Safety and Nuisance Research Inst., Tokyo (Japan)

1997-10-01

As a new test facility to clarify noise reduction method of tire road noise, Tire Road Noise Chassis-Dynamometer Simulator was developed. ISO surface replica pads made by copying the texture of ISO surface were attached on the roller surface of this system to simulate tire road noise. This paper described the specifications and characteristics of this system, and the effects of ISO surface replica pads on tire noise measurement by comparing the sound intensity in horizontal plane of tire noise measured in this system with that measured in a single drum tester with safety walk surface. 4 refs., 10 figs., 1 tab.

Random Numbers and Monte Carlo Methods

Science.gov (United States)

Scherer, Philipp O. J.

Many-body problems often involve the calculation of integrals of very high dimension which cannot be treated by standard methods. For the calculation of thermodynamic averages Monte Carlo methods are very useful which sample the integration volume at randomly chosen points. After summarizing some basic statistics, we discuss algorithms for the generation of pseudo-random numbers with given probability distribution which are essential for all Monte Carlo methods. We show how the efficiency of Monte Carlo integration can be improved by sampling preferentially the important configurations. Finally the famous Metropolis algorithm is applied to classical many-particle systems. Computer experiments visualize the central limit theorem and apply the Metropolis method to the traveling salesman problem.

LCG Monte-Carlo Data Base

CERN Document Server

Bartalini, P.; Kryukov, A.; Selyuzhenkov, Ilya V.; Sherstnev, A.; Vologdin, A.

2004-01-01

We present the Monte-Carlo events Data Base (MCDB) project and its development plans. MCDB facilitates communication between authors of Monte-Carlo generators and experimental users. It also provides a convenient book-keeping and an easy access to generator level samples. The first release of MCDB is now operational for the CMS collaboration. In this paper we review the main ideas behind MCDB and discuss future plans to develop this Data Base further within the CERN LCG framework.

Alternative implementations of the Monte Carlo power method

International Nuclear Information System (INIS)

Blomquist, R.N.; Gelbard, E.M.

2002-01-01

We compare nominal efficiencies, i.e. variances in power shapes for equal running time, of different versions of the Monte Carlo eigenvalue computation, as applied to criticality safety analysis calculations. The two main methods considered here are ''conventional'' Monte Carlo and the superhistory method, and both are used in criticality safety codes. Within each of these major methods, different variants are available for the main steps of the basic Monte Carlo algorithm. Thus, for example, different treatments of the fission process may vary in the extent to which they follow, in analog fashion, the details of real-world fission, or may vary in details of the methods by which they choose next-generation source sites. In general the same options are available in both the superhistory method and conventional Monte Carlo, but there seems not to have been much examination of the special properties of the two major methods and their minor variants. We find, first, that the superhistory method is just as efficient as conventional Monte Carlo and, secondly, that use of different variants of the basic algorithms may, in special cases, have a surprisingly large effect on Monte Carlo computational efficiency

Igo - A Monte Carlo Code For Radiotherapy Planning

International Nuclear Information System (INIS)

Goldstein, M.; Regev, D.

1999-01-01

The goal of radiation therapy is to deliver a lethal dose to the tumor, while minimizing the dose to normal tissues and vital organs. To carry out this task, it is critical to calculate correctly the 3-D dose delivered. Monte Carlo transport methods (especially the Adjoint Monte Carlo have the potential to provide more accurate predictions of the 3-D dose the currently used methods. IG0 is a Monte Carlo code derived from the general Monte Carlo Program - MCNP, tailored specifically for calculating the effects of radiation therapy. This paper describes the IG0 transport code, the PIG0 interface and some preliminary results

Monte Carlo techniques for analyzing deep-penetration problems

International Nuclear Information System (INIS)

Cramer, S.N.; Gonnord, J.; Hendricks, J.S.

1986-01-01

Current methods and difficulties in Monte Carlo deep-penetration calculations are reviewed, including statistical uncertainty and recent adjoint optimization of splitting, Russian roulette, and exponential transformation biasing. Other aspects of the random walk and estimation processes are covered, including the relatively new DXANG angular biasing technique. Specific items summarized are albedo scattering, Monte Carlo coupling techniques with discrete ordinates and other methods, adjoint solutions, and multigroup Monte Carlo. The topic of code-generated biasing parameters is presented, including the creation of adjoint importance functions from forward calculations. Finally, current and future work in the area of computer learning and artificial intelligence is discussed in connection with Monte Carlo applications

Odd-flavor Simulations by the Hybrid Monte Carlo

CERN Document Server

Takaishi, Tetsuya; Takaishi, Tetsuya; De Forcrand, Philippe

2001-01-01

The standard hybrid Monte Carlo algorithm is known to simulate even flavors QCD only. Simulations of odd flavors QCD, however, can be also performed in the framework of the hybrid Monte Carlo algorithm where the inverse of the fermion matrix is approximated by a polynomial. In this exploratory study we perform three flavors QCD simulations. We make a comparison of the hybrid Monte Carlo algorithm and the R-algorithm which also simulates odd flavors systems but has step-size errors. We find that results from our hybrid Monte Carlo algorithm are in agreement with those from the R-algorithm obtained at very small step-size.

Quantum Monte Carlo approaches for correlated systems

CERN Document Server

Becca, Federico

2017-01-01

Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference ...

Track 4: basic nuclear science variance reduction for Monte Carlo criticality simulations. 6. Variational Variance Reduction for Monte Carlo Criticality Calculations

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Larsen, Edward W.

2001-01-01

Recently, it has been shown that the figure of merit (FOM) of Monte Carlo source-detector problems can be enhanced by using a variational rather than a direct functional to estimate the detector response. The direct functional, which is traditionally employed in Monte Carlo simulations, requires an estimate of the solution of the forward problem within the detector region. The variational functional is theoretically more accurate than the direct functional, but it requires estimates of the solutions of the forward and adjoint source-detector problems over the entire phase-space of the problem. In recent work, we have performed Monte Carlo simulations using the variational functional by (a) approximating the adjoint solution deterministically and representing this solution as a function in phase-space and (b) estimating the forward solution using Monte Carlo. We have called this general procedure variational variance reduction (VVR). The VVR method is more computationally expensive per history than traditional Monte Carlo because extra information must be tallied and processed. However, the variational functional yields a more accurate estimate of the detector response. Our simulations have shown that the VVR reduction in variance usually outweighs the increase in cost, resulting in an increased FOM. In recent work on source-detector problems, we have calculated the adjoint solution deterministically and represented this solution as a linear-in-angle, histogram-in-space function. This procedure has several advantages over previous implementations: (a) it requires much less adjoint information to be stored and (b) it is highly efficient for diffusive problems, due to the accurate linear-in-angle representation of the adjoint solution. (Traditional variance-reduction methods perform poorly for diffusive problems.) Here, we extend this VVR method to Monte Carlo criticality calculations, which are often diffusive and difficult for traditional variance-reduction methods

Non statistical Monte-Carlo

International Nuclear Information System (INIS)

Mercier, B.

1985-04-01

We have shown that the transport equation can be solved with particles, like the Monte-Carlo method, but without random numbers. In the Monte-Carlo method, particles are created from the source, and are followed from collision to collision until either they are absorbed or they leave the spatial domain. In our method, particles are created from the original source, with a variable weight taking into account both collision and absorption. These particles are followed until they leave the spatial domain, and we use them to determine a first collision source. Another set of particles is then created from this first collision source, and tracked to determine a second collision source, and so on. This process introduces an approximation which does not exist in the Monte-Carlo method. However, we have analyzed the effect of this approximation, and shown that it can be limited. Our method is deterministic, gives reproducible results. Furthermore, when extra accuracy is needed in some region, it is easier to get more particles to go there. It has the same kind of applications: rather problems where streaming is dominant than collision dominated problems

The vector and parallel processing of MORSE code on Monte Carlo Machine

International Nuclear Information System (INIS)

Hasegawa, Yukihiro; Higuchi, Kenji.

1995-11-01

Multi-group Monte Carlo Code for particle transport, MORSE is modified for high performance computing on Monte Carlo Machine Monte-4. The method and the results are described. Monte-4 was specially developed to realize high performance computing of Monte Carlo codes for particle transport, which have been difficult to obtain high performance in vector processing on conventional vector processors. Monte-4 has four vector processor units with the special hardware called Monte Carlo pipelines. The vectorization and parallelization of MORSE code and the performance evaluation on Monte-4 are described. (author)

Replica analysis of overfitting in regression models for time-to-event data

Science.gov (United States)

Coolen, A. C. C.; Barrett, J. E.; Paga, P.; Perez-Vicente, C. J.

2017-09-01

Overfitting, which happens when the number of parameters in a model is too large compared to the number of data points available for determining these parameters, is a serious and growing problem in survival analysis. While modern medicine presents us with data of unprecedented dimensionality, these data cannot yet be used effectively for clinical outcome prediction. Standard error measures in maximum likelihood regression, such as p-values and z-scores, are blind to overfitting, and even for Cox’s proportional hazards model (the main tool of medical statisticians), one finds in literature only rules of thumb on the number of samples required to avoid overfitting. In this paper we present a mathematical theory of overfitting in regression models for time-to-event data, which aims to increase our quantitative understanding of the problem and provide practical tools with which to correct regression outcomes for the impact of overfitting. It is based on the replica method, a statistical mechanical technique for the analysis of heterogeneous many-variable systems that has been used successfully for several decades in physics, biology, and computer science, but not yet in medical statistics. We develop the theory initially for arbitrary regression models for time-to-event data, and verify its predictions in detail for the popular Cox model.

Parameter sensitivity and uncertainty of the forest carbon flux model FORUG : a Monte Carlo analysis

Energy Technology Data Exchange (ETDEWEB)

Verbeeck, H.; Samson, R.; Lemeur, R. [Ghent Univ., Ghent (Belgium). Laboratory of Plant Ecology; Verdonck, F. [Ghent Univ., Ghent (Belgium). Dept. of Applied Mathematics, Biometrics and Process Control

2006-06-15

The FORUG model is a multi-layer process-based model that simulates carbon dioxide (CO{sub 2}) and water exchange between forest stands and the atmosphere. The main model outputs are net ecosystem exchange (NEE), total ecosystem respiration (TER), gross primary production (GPP) and evapotranspiration. This study used a sensitivity analysis to identify the parameters contributing to NEE uncertainty in the FORUG model. The aim was to determine if it is necessary to estimate the uncertainty of all parameters of a model to determine overall output uncertainty. Data used in the study were the meteorological and flux data of beech trees in Hesse. The Monte Carlo method was used to rank sensitivity and uncertainty parameters in combination with a multiple linear regression. Simulations were run in which parameters were assigned probability distributions and the effect of variance in the parameters on the output distribution was assessed. The uncertainty of the output for NEE was estimated. Based on the arbitrary uncertainty of 10 key parameters, a standard deviation of 0.88 Mg C per year per NEE was found, which was equal to 24 per cent of the mean value of NEE. The sensitivity analysis showed that the overall output uncertainty of the FORUG model could be determined by accounting for only a few key parameters, which were identified as corresponding to critical parameters in the literature. It was concluded that the 10 most important parameters determined more than 90 per cent of the output uncertainty. High ranking parameters included soil respiration; photosynthesis; and crown architecture. It was concluded that the Monte Carlo technique is a useful tool for ranking the uncertainty of parameters of process-based forest flux models. 48 refs., 2 tabs., 2 figs.

Enigmatic barrows without offerings: Monte Deva (Gijón and Berducedo (Allande, in Asturias

Directory of Open Access Journals (Sweden)

de Blas Cortina, Miguel Ángel

2004-12-01

Full Text Available The structural simplicity of two large barrows and their lack of grave goods make enigmatic tomb types, that although part of the megalithic tradition, could be located in the Early Bronze Age (Monte Deva V. Their easy classification as “poor tombs” (large poor tombs? ought to raise the possibility of other interpretations. The barrows, built by poorly nucleated societies in a context of very low population density, and with limited possibilities of exchange, are likely to be more due to a concrete funerary form, whose variations are considered, than to exclusively economic reasons.

La simplicidad estructural de dos grandes túmulos y la carencia de ofrendas sintetizan modalidades sepulcrales enigmáticas que, si bien instaladas en la tradición megalítica, podrían situarse en el Bronce Antiguo (Monte Deva V. A su cómoda catalogación como “tumbas pobres” (¿grandes tumbas pobres? se le debe oponer la plausibilidad de otras opciones.
Construidos por sociedades poco nucleadas, en un contexto de baja densidad demográfica y de limitadas posibilidades de intercambio, es probable que se deban más a una precisa normativa funeraria, cuyas variantes son consideradas, que a razones exclusivamente económicas.

Monte Carlo techniques for analyzing deep penetration problems

International Nuclear Information System (INIS)

Cramer, S.N.; Gonnord, J.; Hendricks, J.S.

1985-01-01

A review of current methods and difficulties in Monte Carlo deep-penetration calculations is presented. Statistical uncertainty is discussed, and recent adjoint optimization of splitting, Russian roulette, and exponential transformation biasing is reviewed. Other aspects of the random walk and estimation processes are covered, including the relatively new DXANG angular biasing technique. Specific items summarized are albedo scattering, Monte Carlo coupling techniques with discrete ordinates and other methods, adjoint solutions, and multi-group Monte Carlo. The topic of code-generated biasing parameters is presented, including the creation of adjoint importance functions from forward calculations. Finally, current and future work in the area of computer learning and artificial intelligence is discussed in connection with Monte Carlo applications

Monte Carlo techniques for analyzing deep penetration problems

International Nuclear Information System (INIS)

Cramer, S.N.; Gonnord, J.; Hendricks, J.S.

1985-01-01

A review of current methods and difficulties in Monte Carlo deep-penetration calculations is presented. Statistical uncertainty is discussed, and recent adjoint optimization of splitting, Russian roulette, and exponential transformation biasing is reviewed. Other aspects of the random walk and estimation processes are covered, including the relatively new DXANG angular biasing technique. Specific items summarized are albedo scattering, Monte Carlo coupling techniques with discrete ordinates and other methods, adjoint solutions, and multi-group Monte Carlo. The topic of code-generated biasing parameters is presented, including the creation of adjoint importance functions from forward calculations. Finally, current and future work in the area of computer learning and artificial intelligence is discussed in connection with Monte Carlo applications. 29 refs

Importance iteration in MORSE Monte Carlo calculations

International Nuclear Information System (INIS)

Kloosterman, J.L.; Hoogenboom, J.E.

1994-01-01

An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example that shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation

Importance iteration in MORSE Monte Carlo calculations

International Nuclear Information System (INIS)

Kloosterman, J.L.; Hoogenboom, J.E.

1994-02-01

An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example, which shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation. (orig.)

Additive Manufacturing: A Comparative Analysis of Dimensional Accuracy and Skin Texture Reproduction of Auricular Prostheses Replicas.

Science.gov (United States)

Unkovskiy, Alexey; Spintzyk, Sebastian; Axmann, Detlef; Engel, Eva-Maria; Weber, Heiner; Huettig, Fabian

2017-11-10

The use of computer-aided design/computer-aided manufacturing (CAD/CAM) and additive manufacturing in maxillofacial prosthetics has been widely acknowledged. Rapid prototyping can be considered for manufacturing of auricular prostheses. Therefore, so-called prostheses replicas can be fabricated by digital means. The objective of this study was to identify a superior additive manufacturing method to fabricate auricular prosthesis replicas (APRs) within a digital workflow. Auricles of 23 healthy subjects (mean age of 37.8 years) were measured in vivo with respect to an anthropometrical protocol. Landmarks were volumized with fiducial balls for 3D scanning using a handheld structured light scanner. The 3D CAD dataset was postprocessed, and the same anthropometrical measurements were made in the CAD software with the digital lineal. Each CAD dataset was materialized using fused deposition modeling (FDM), selective laser sintering (SLS), and stereolithography (SL), constituting 53 APR samples. All distances between the landmarks were measured on the APRs. After the determination of the measurement error within the five data groups (in vivo, CAD, FDM, SLS, and SL), the mean values were compared using matched pairs method. To this, the in vivo and CAD dataset were set as references. Finally, the surface structure of the APRs was qualitatively evaluated with stereomicroscopy and profilometry to ascertain the level of skin detail reproduction. The anthropometrical approach showed drawbacks in measuring the protrusion of the ear's helix. The measurement error within all groups of measurements was calculated between 0.20 and 0.28 mm, implying a high reproducibility. The lowest mean differences of 53 produced APRs were found in FDM (0.43%) followed by SLS (0.54%) and SL (0.59%)--compared to in vivo, and again in FDM (0.20%) followed by SL (0.36%) and SLS (0.39%)--compared to CAD. None of these values exceed the threshold of clinical relevance (1.5%); however, the qualitative

Monte Carlo study of alternate mixed spin-5/2 and spin-2 Ising ferrimagnetic system on the Bethe lattice

Energy Technology Data Exchange (ETDEWEB)

Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63 46000 Safi (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2016-01-01

The magnetic properties of alternate mixed spin-5/2 and spin-2 Ising model on the Bethe lattice have been studied by using the Monte Carlo simulations. The ground state phase diagrams of alternate mixed spin-5/2 and spin-2 Ising model on the Bethe lattice has been obtained. The thermal total magnetization and magnetization of spins-5/2 and spin-2 with the different exchange interactions, external magnetic field and temperatures have been studied. The critical temperature have been deduced. The magnetic hysteresis cycle on the Bethe lattice has been deduced for different values of exchange interactions, for different values of crystal field and for different sizes. The magnetic coercive field has been deduced. - Highlights: • The alternate mixed spin-5/2 and -2 on the Bethe lattice is studied. • The critical temperature has been deduced. • The magnetic coercive filed has been deduced.

DOT 3.5-E (DOT 3.5-E/JEF-1) analysis of the PCA-Replica (H2O/FE) shielding benchmark for the LWR-PV damage prediction

International Nuclear Information System (INIS)

Pescarini, M.

1991-01-01

The results of a DOT 3.5-E/JEF-1 validation on the (H2O/Fr) PCA-REPLICA (UKAEA-Winfith) low-flux shielding benchmark are presented. The PCA-REPLICA experiments reproduces the excore radial geometry of a PWR and is closely related to LWR safety since it is dedicated to test the accuracy of the calculated neutron exposure parameters (fast fluence and iron displacement rates) in a pressure vessel simulator. The NJOY/THEMIS data processing system is employed to obtain the neutron damage-energy cross sections for the JEF-1 iron file. The SN 1-D ANISN code is used to collapse cross sections from the VITAMIN-J (175 n) shielding library, based on the JEF-1 data, to a 28 group working library for 2-D calculations. A 3-D-equivalent synthesis (X,Y,Z) of 2-D and 1-D DOT 3.5-E SN calculations in a plane geometry, gives the integral and spectral results for comparison with the respective experimental data. The underprediction of the in-vessel dosimeter experimental activities depends probably on an overestimation of the iron inelastic scattering cross section of the JEF-1 file

Advanced Computational Methods for Monte Carlo Calculations

Energy Technology Data Exchange (ETDEWEB)

Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2018-01-12

This course is intended for graduate students who already have a basic understanding of Monte Carlo methods. It focuses on advanced topics that may be needed for thesis research, for developing new state-of-the-art methods, or for working with modern production Monte Carlo codes.

Prospect on general software of Monte Carlo method

International Nuclear Information System (INIS)

Pei Lucheng

1992-01-01

This is a short paper on the prospect of Monte Carlo general software. The content consists of cluster sampling method, zero variance technique, self-improved method, and vectorized Monte Carlo method

Strategije drevesnega preiskovanja Monte Carlo

OpenAIRE

VODOPIVEC, TOM

2018-01-01

Po preboju pri igri go so metode drevesnega preiskovanja Monte Carlo (ang. Monte Carlo tree search – MCTS) sprožile bliskovit napredek agentov za igranje iger: raziskovalna skupnost je od takrat razvila veliko variant in izboljšav algoritma MCTS ter s tem zagotovila napredek umetne inteligence ne samo pri igrah, ampak tudi v številnih drugih domenah. Čeprav metode MCTS združujejo splošnost naključnega vzorčenja z natančnostjo drevesnega preiskovanja, imajo lahko v praksi težave s počasno konv...

Monte Carlo electron/photon transport

International Nuclear Information System (INIS)

Mack, J.M.; Morel, J.E.; Hughes, H.G.

1985-01-01

A review of nonplasma coupled electron/photon transport using Monte Carlo method is presented. Remarks are mainly restricted to linerarized formalisms at electron energies from 1 keV to 1000 MeV. Applications involving pulse-height estimation, transport in external magnetic fields, and optical Cerenkov production are discussed to underscore the importance of this branch of computational physics. Advances in electron multigroup cross-section generation is reported, and its impact on future code development assessed. Progress toward the transformation of MCNP into a generalized neutral/charged-particle Monte Carlo code is described. 48 refs

Monte Carlo method for array criticality calculations

International Nuclear Information System (INIS)

Dickinson, D.; Whitesides, G.E.

1976-01-01

The Monte Carlo method for solving neutron transport problems consists of mathematically tracing paths of individual neutrons collision by collision until they are lost by absorption or leakage. The fate of the neutron after each collision is determined by the probability distribution functions that are formed from the neutron cross-section data. These distributions are sampled statistically to establish the successive steps in the neutron's path. The resulting data, accumulated from following a large number of batches, are analyzed to give estimates of k/sub eff/ and other collision-related quantities. The use of electronic computers to produce the simulated neutron histories, initiated at Los Alamos Scientific Laboratory, made the use of the Monte Carlo method practical for many applications. In analog Monte Carlo simulation, the calculation follows the physical events of neutron scattering, absorption, and leakage. To increase calculational efficiency, modifications such as the use of statistical weights are introduced. The Monte Carlo method permits the use of a three-dimensional geometry description and a detailed cross-section representation. Some of the problems in using the method are the selection of the spatial distribution for the initial batch, the preparation of the geometry description for complex units, and the calculation of error estimates for region-dependent quantities such as fluxes. The Monte Carlo method is especially appropriate for criticality safety calculations since it permits an accurate representation of interacting units of fissile material. Dissimilar units, units of complex shape, moderators between units, and reflected arrays may be calculated. Monte Carlo results must be correlated with relevant experimental data, and caution must be used to ensure that a representative set of neutron histories is produced

Bayesian Optimal Experimental Design Using Multilevel Monte Carlo

KAUST Repository

Ben Issaid, Chaouki; Long, Quan; Scavino, Marco; Tempone, Raul

2015-01-01

Experimental design is very important since experiments are often resource-exhaustive and time-consuming. We carry out experimental design in the Bayesian framework. To measure the amount of information, which can be extracted from the data in an experiment, we use the expected information gain as the utility function, which specifically is the expected logarithmic ratio between the posterior and prior distributions. Optimizing this utility function enables us to design experiments that yield the most informative data for our purpose. One of the major difficulties in evaluating the expected information gain is that the integral is nested and can be high dimensional. We propose using Multilevel Monte Carlo techniques to accelerate the computation of the nested high dimensional integral. The advantages are twofold. First, the Multilevel Monte Carlo can significantly reduce the cost of the nested integral for a given tolerance, by using an optimal sample distribution among different sample averages of the inner integrals. Second, the Multilevel Monte Carlo method imposes less assumptions, such as the concentration of measures, required by Laplace method. We test our Multilevel Monte Carlo technique using a numerical example on the design of sensor deployment for a Darcy flow problem governed by one dimensional Laplace equation. We also compare the performance of the Multilevel Monte Carlo, Laplace approximation and direct double loop Monte Carlo.

Bayesian Optimal Experimental Design Using Multilevel Monte Carlo

KAUST Repository

Ben Issaid, Chaouki

2015-01-07

Experimental design is very important since experiments are often resource-exhaustive and time-consuming. We carry out experimental design in the Bayesian framework. To measure the amount of information, which can be extracted from the data in an experiment, we use the expected information gain as the utility function, which specifically is the expected logarithmic ratio between the posterior and prior distributions. Optimizing this utility function enables us to design experiments that yield the most informative data for our purpose. One of the major difficulties in evaluating the expected information gain is that the integral is nested and can be high dimensional. We propose using Multilevel Monte Carlo techniques to accelerate the computation of the nested high dimensional integral. The advantages are twofold. First, the Multilevel Monte Carlo can significantly reduce the cost of the nested integral for a given tolerance, by using an optimal sample distribution among different sample averages of the inner integrals. Second, the Multilevel Monte Carlo method imposes less assumptions, such as the concentration of measures, required by Laplace method. We test our Multilevel Monte Carlo technique using a numerical example on the design of sensor deployment for a Darcy flow problem governed by one dimensional Laplace equation. We also compare the performance of the Multilevel Monte Carlo, Laplace approximation and direct double loop Monte Carlo.

Replicas in Cultural Heritage: 3d Printing and the Museum Experience

Science.gov (United States)

Ballarin, M.; Balletti, C.; Vernier, P.

2018-05-01

3D printing has seen a recent massive diffusion for several applications, not least the field of Cultural Heritage. Being used for different purposes, such as study, analysis, conservation or access in museum exhibitions, 3D printed replicas need to undergo a process of validation also in terms of metrical precision and accuracy. The Laboratory of Photogrammetry of Iuav University of Venice has started several collaborations with Italian museum institutions firstly for the digital acquisition and then for the physical reproduction of objects of historical and artistic interest. The aim of the research is to analyse the metric characteristics of the printed model in relation to the original data, and to optimize the process that from the survey leads to the physical representation of an object. In fact, this could be acquired through different methodologies that have different precisions (multi-image photogrammetry, TOF laser scanner, triangulation based laser scanner), and it always involves a long processing phase. It should not be forgotten that the digital data have to undergo a series of simplifications, which, on one hand, eliminate the noise introduced by the acquisition process, but on the other one, they can lead to discrepancies between the physical copy and the original geometry. In this paper we will show the results obtained on a small archaeological find that was acquired and reproduced for a museum exhibition intended for blind and partially sighted people.

Le Comte de Monte Cristo: da literatura ao cinema

OpenAIRE

Caravela, Natércia Murta Silva

2008-01-01

A presente dissertação discute o diálogo estabelecido entre literatura e cinema no tratamento da personagem principal – um homem traído que se vinga de forma cruel dos seus inimigos – na obra literária Le Comte de Monte-Cristo, de Alexandre Dumas, e nas três adaptações fílmicas escolhidas: Le Comte de Monte-Cristo de Robert Vernay (1943); The count of Monte Cristo de David Greene (1975) e The count of Monte Cristo de Kevin Reynolds (2002). O projecto centra-se na análise da ...

Implied and Local Volatility Surfaces for South African Index and Foreign Exchange Options

Directory of Open Access Journals (Sweden)

Antonie Kotzé

2015-01-01

Full Text Available Certain exotic options cannot be valued using closed-form solutions or even by numerical methods assuming constant volatility. Many exotics are priced in a local volatility framework. Pricing under local volatility has become a field of extensive research in finance, and various models are proposed in order to overcome the shortcomings of the Black-Scholes model that assumes a constant volatility. The Johannesburg Stock Exchange (JSE lists exotic options on its Can-Do platform. Most exotic options listed on the JSE’s derivative exchanges are valued by local volatility models. These models needs a local volatility surface. Dupire derived a mapping from implied volatilities to local volatilities. The JSE uses this mapping in generating the relevant local volatility surfaces and further uses Monte Carlo and Finite Difference methods when pricing exotic options. In this document we discuss various practical issues that influence the successful construction of implied and local volatility surfaces such that pricing engines can be implemented successfully. We focus on arbitrage-free conditions and the choice of calibrating functionals. We illustrate our methodologies by studying the implied and local volatility surfaces of South African equity index and foreign exchange options.

Present status of transport code development based on Monte Carlo method

International Nuclear Information System (INIS)

Nakagawa, Masayuki

1985-01-01

The present status of development in Monte Carlo code is briefly reviewed. The main items are the followings; Application fields, Methods used in Monte Carlo code (geometry spectification, nuclear data, estimator and variance reduction technique) and unfinished works, Typical Monte Carlo codes and Merits of continuous energy Monte Carlo code. (author)

Successful vectorization - reactor physics Monte Carlo code

International Nuclear Information System (INIS)

Martin, W.R.

1989-01-01

Most particle transport Monte Carlo codes in use today are based on the ''history-based'' algorithm, wherein one particle history at a time is simulated. Unfortunately, the ''history-based'' approach (present in all Monte Carlo codes until recent years) is inherently scalar and cannot be vectorized. In particular, the history-based algorithm cannot take advantage of vector architectures, which characterize the largest and fastest computers at the current time, vector supercomputers such as the Cray X/MP or IBM 3090/600. However, substantial progress has been made in recent years in developing and implementing a vectorized Monte Carlo algorithm. This algorithm follows portions of many particle histories at the same time and forms the basis for all successful vectorized Monte Carlo codes that are in use today. This paper describes the basic vectorized algorithm along with descriptions of several variations that have been developed by different researchers for specific applications. These applications have been mainly in the areas of neutron transport in nuclear reactor and shielding analysis and photon transport in fusion plasmas. The relative merits of the various approach schemes will be discussed and the present status of known vectorization efforts will be summarized along with available timing results, including results from the successful vectorization of 3-D general geometry, continuous energy Monte Carlo. (orig.)

Bayesian phylogeny analysis via stochastic approximation Monte Carlo

KAUST Repository

Cheon, Sooyoung; Liang, Faming

2009-01-01

in simulating from the posterior distribution of phylogenetic trees, rendering the inference ineffective. In this paper, we apply an advanced Monte Carlo algorithm, the stochastic approximation Monte Carlo algorithm, to Bayesian phylogeny analysis. Our method

Reflections on early Monte Carlo calculations

International Nuclear Information System (INIS)

Spanier, J.

1992-01-01

Monte Carlo methods for solving various particle transport problems developed in parallel with the evolution of increasingly sophisticated computer programs implementing diffusion theory and low-order moments calculations. In these early years, Monte Carlo calculations and high-order approximations to the transport equation were seen as too expensive to use routinely for nuclear design but served as invaluable aids and supplements to design with less expensive tools. The earliest Monte Carlo programs were quite literal; i.e., neutron and other particle random walk histories were simulated by sampling from the probability laws inherent in the physical system without distoration. Use of such analogue sampling schemes resulted in a good deal of time being spent in examining the possibility of lowering the statistical uncertainties in the sample estimates by replacing simple, and intuitively obvious, random variables by those with identical means but lower variances

Monte Carlo simulations on the Black-Litterman model with absolute views: a comparison with the Markowitz model and an equal weight asset allocation strategy

OpenAIRE

Fernández Pibrall, Eric

2015-01-01

The focus of this degree thesis is on the Black-Litterman asset allocation model applied to recent popular investment vehicles such as Exchange Traded Funds (ETFs) simulating absolute views generated by Monte Carlo simulations that allow the inclusion of correlations. The sensibility of the scalar (which is a measure of the investor’s confidence in the prior estimates) contained in the Black-Litterman model will be analyzed over several periods of time and the results obtained compared with t...

Sampling from a polytope and hard-disk Monte Carlo

International Nuclear Information System (INIS)

Kapfer, Sebastian C; Krauth, Werner

2013-01-01

The hard-disk problem, the statics and the dynamics of equal two-dimensional hard spheres in a periodic box, has had a profound influence on statistical and computational physics. Markov-chain Monte Carlo and molecular dynamics were first discussed for this model. Here we reformulate hard-disk Monte Carlo algorithms in terms of another classic problem, namely the sampling from a polytope. Local Markov-chain Monte Carlo, as proposed by Metropolis et al. in 1953, appears as a sequence of random walks in high-dimensional polytopes, while the moves of the more powerful event-chain algorithm correspond to molecular dynamics evolution. We determine the convergence properties of Monte Carlo methods in a special invariant polytope associated with hard-disk configurations, and the implications for convergence of hard-disk sampling. Finally, we discuss parallelization strategies for event-chain Monte Carlo and present results for a multicore implementation

Problems in radiation shielding calculations with Monte Carlo methods

International Nuclear Information System (INIS)

Ueki, Kohtaro

1985-01-01

The Monte Carlo method is a very useful tool for solving a large class of radiation transport problem. In contrast with deterministic method, geometric complexity is a much less significant problem for Monte Carlo calculations. However, the accuracy of Monte Carlo calculations is of course, limited by statistical error of the quantities to be estimated. In this report, we point out some typical problems to solve a large shielding system including radiation streaming. The Monte Carlo coupling technique was developed to settle such a shielding problem accurately. However, the variance of the Monte Carlo results using the coupling technique of which detectors were located outside the radiation streaming, was still not enough. So as to bring on more accurate results for the detectors located outside the streaming and also for a multi-legged-duct streaming problem, a practicable way of ''Prism Scattering technique'' is proposed in the study. (author)

Cluster monte carlo method for nuclear criticality safety calculation

International Nuclear Information System (INIS)

Pei Lucheng

1984-01-01

One of the most important applications of the Monte Carlo method is the calculation of the nuclear criticality safety. The fair source game problem was presented at almost the same time as the Monte Carlo method was applied to calculating the nuclear criticality safety. The source iteration cost may be reduced as much as possible or no need for any source iteration. This kind of problems all belongs to the fair source game prolems, among which, the optimal source game is without any source iteration. Although the single neutron Monte Carlo method solved the problem without the source iteration, there is still quite an apparent shortcoming in it, that is, it solves the problem without the source iteration only in the asymptotic sense. In this work, a new Monte Carlo method called the cluster Monte Carlo method is given to solve the problem further

Wielandt acceleration for MCNP5 Monte Carlo eigenvalue calculations

International Nuclear Information System (INIS)

Brown, F.

2007-01-01

Monte Carlo criticality calculations use the power iteration method to determine the eigenvalue (k eff ) and eigenfunction (fission source distribution) of the fundamental mode. A recently proposed method for accelerating convergence of the Monte Carlo power iteration using Wielandt's method has been implemented in a test version of MCNP5. The method is shown to provide dramatic improvements in convergence rates and to greatly reduce the possibility of false convergence assessment. The method is effective and efficient, improving the Monte Carlo figure-of-merit for many problems. In addition, the method should eliminate most of the underprediction bias in confidence intervals for Monte Carlo criticality calculations. (authors)

Monte Carlo shielding analyses using an automated biasing procedure

International Nuclear Information System (INIS)

Tang, J.S.; Hoffman, T.J.

1988-01-01

A systematic and automated approach for biasing Monte Carlo shielding calculations is described. In particular, adjoint fluxes from a one-dimensional discrete ordinates calculation are used to generate biasing parameters for a Monte Carlo calculation. The entire procedure of adjoint calculation, biasing parameters generation, and Monte Carlo calculation has been automated. The automated biasing procedure has been applied to several realistic deep-penetration shipping cask problems. The results obtained for neutron and gamma-ray transport indicate that with the automated biasing procedure Monte Carlo shielding calculations of spent-fuel casks can be easily performed with minimum effort and that accurate results can be obtained at reasonable computing cost

Applications of the Monte Carlo method in radiation protection

International Nuclear Information System (INIS)

Kulkarni, R.N.; Prasad, M.A.

1999-01-01

This paper gives a brief introduction to the application of the Monte Carlo method in radiation protection. It may be noted that an exhaustive review has not been attempted. The special advantage of the Monte Carlo method has been first brought out. The fundamentals of the Monte Carlo method have next been explained in brief, with special reference to two applications in radiation protection. Some sample current applications have been reported in the end in brief as examples. They are, medical radiation physics, microdosimetry, calculations of thermoluminescence intensity and probabilistic safety analysis. The limitations of the Monte Carlo method have also been mentioned in passing. (author)

An application of computer image-processing and filmy replica technique to the copper electroplating method of stress analysis

Science.gov (United States)

Sugiura, M.; Seika, M.

1994-02-01

In this study, a new technique to measure the density of slip-bands automatically is developed, namely, a TV image of the slip-bands observed through a microscope is directly processed by an image-processing system using a personal computer and an accurate value of the density of slip-bands is measured quickly. In the case of measuring the local stresses in machine parts of large size with the copper plating foil, the direct observation of slip-bands through an optical microscope is difficult. In this study, to facilitate a technique close to the direct microscopic observation of slip-bands in the foil attached to a large-sized specimen, the replica method using a platic film of acetyl cellulose is applied to replicate the slip-bands in the attached foil.

Pore-scale uncertainty quantification with multilevel Monte Carlo

KAUST Repository

Icardi, Matteo; Hoel, Haakon; Long, Quan; Tempone, Raul

2014-01-01

. Since there are no generic ways to parametrize the randomness in the porescale structures, Monte Carlo techniques are the most accessible to compute statistics. We propose a multilevel Monte Carlo (MLMC) technique to reduce the computational cost

Current and future applications of Monte Carlo

International Nuclear Information System (INIS)

Zaidi, H.

2003-01-01

Full text: The use of radionuclides in medicine has a long history and encompasses a large area of applications including diagnosis and radiation treatment of cancer patients using either external or radionuclide radiotherapy. The 'Monte Carlo method'describes a very broad area of science, in which many processes, physical systems, and phenomena are simulated by statistical methods employing random numbers. The general idea of Monte Carlo analysis is to create a model, which is as similar as possible to the real physical system of interest, and to create interactions within that system based on known probabilities of occurrence, with random sampling of the probability density functions (pdfs). As the number of individual events (called 'histories') is increased, the quality of the reported average behavior of the system improves, meaning that the statistical uncertainty decreases. The use of the Monte Carlo method to simulate radiation transport has become the most accurate means of predicting absorbed dose distributions and other quantities of interest in the radiation treatment of cancer patients using either external or radionuclide radiotherapy. The same trend has occurred for the estimation of the absorbed dose in diagnostic procedures using radionuclides as well as the assessment of image quality and quantitative accuracy of radionuclide imaging. As a consequence of this generalized use, many questions are being raised primarily about the need and potential of Monte Carlo techniques, but also about how accurate it really is, what would it take to apply it clinically and make it available widely to the nuclear medicine community at large. Many of these questions will be answered when Monte Carlo techniques are implemented and used for more routine calculations and for in-depth investigations. In this paper, the conceptual role of the Monte Carlo method is briefly introduced and followed by a survey of its different applications in diagnostic and therapeutic

Quantum statistical Monte Carlo methods and applications to spin systems

International Nuclear Information System (INIS)

Suzuki, M.

1986-01-01

A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem that d-dimensional quantum systems are mapped onto (d+1)-dimensional classical systems. The convergence property of this approximate tansformation is discussed in detail. Some applications of this general appoach to quantum spin systems are reviewed. A new Monte Carlo method, ''thermo field Monte Carlo method,'' is presented, which is an extension of the projection Monte Carlo method at zero temperature to that at finite temperatures

Exhaustive Search for Sparse Variable Selection in Linear Regression

Science.gov (United States)

Igarashi, Yasuhiko; Takenaka, Hikaru; Nakanishi-Ohno, Yoshinori; Uemura, Makoto; Ikeda, Shiro; Okada, Masato

2018-04-01

We propose a K-sparse exhaustive search (ES-K) method and a K-sparse approximate exhaustive search method (AES-K) for selecting variables in linear regression. With these methods, K-sparse combinations of variables are tested exhaustively assuming that the optimal combination of explanatory variables is K-sparse. By collecting the results of exhaustively computing ES-K, various approximate methods for selecting sparse variables can be summarized as density of states. With this density of states, we can compare different methods for selecting sparse variables such as relaxation and sampling. For large problems where the combinatorial explosion of explanatory variables is crucial, the AES-K method enables density of states to be effectively reconstructed by using the replica-exchange Monte Carlo method and the multiple histogram method. Applying the ES-K and AES-K methods to type Ia supernova data, we confirmed the conventional understanding in astronomy when an appropriate K is given beforehand. However, we found the difficulty to determine K from the data. Using virtual measurement and analysis, we argue that this is caused by data shortage.

Determination of the vapor–liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

International Nuclear Information System (INIS)

Zhao Liang; Tu Yu-Song; Xu Shun; Zhou Xin

2017-01-01

The square-well (SW) potential is one of the simplest pair potential models and its phase behavior has been clearly revealed, therefore it has become a benchmark for checking new theories or numerical methods. We introduce the generalized canonical ensemble (GCE) into the isobaric replica exchange Monte Carlo (REMC) algorithm to form a novel isobaric GCE-REMC method, and apply it to the study of vapor–liquid transition of SW particles. It is validated that this method can reproduce the vapor–liquid diagram of SW particles by comparing the estimated vapor–liquid binodals and the critical point with those from the literature. The notable advantage of this method is that the unstable vapor–liquid coexisting states, which cannot be detected using conventional sampling techniques, are accessed with a high sampling efficiency. Besides, the isobaric GCE-REMC method can visit all the possible states, including stable, metastable or unstable states during the phase transition over a wide pressure range, providing an effective pathway to understand complex phase transitions during the nucleation or crystallization process in physical or biological systems. (paper)

Enhanced sampling algorithms.

Science.gov (United States)

Mitsutake, Ayori; Mori, Yoshiharu; Okamoto, Yuko

2013-01-01

In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped in states of these energy local minima. Enhanced conformational sampling techniques are thus in great demand. A simulation in generalized ensemble performs a random walk in potential energy space and can overcome this difficulty. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as functions of temperature by the single-histogram and/or multiple-histogram reweighting techniques. In this article we review uses of the generalized-ensemble algorithms in biomolecular systems. Three well-known methods, namely, multicanonical algorithm, simulated tempering, and replica-exchange method, are described first. Both Monte Carlo and molecular dynamics versions of the algorithms are given. We then present various extensions of these three generalized-ensemble algorithms. The effectiveness of the methods is tested with short peptide and protein systems.

SPQR: a Monte Carlo reactor kinetics code

International Nuclear Information System (INIS)

Cramer, S.N.; Dodds, H.L.

1980-02-01

The SPQR Monte Carlo code has been developed to analyze fast reactor core accident problems where conventional methods are considered inadequate. The code is based on the adiabatic approximation of the quasi-static method. This initial version contains no automatic material motion or feedback. An existing Monte Carlo code is used to calculate the shape functions and the integral quantities needed in the kinetics module. Several sample problems have been devised and analyzed. Due to the large statistical uncertainty associated with the calculation of reactivity in accident simulations, the results, especially at later times, differ greatly from deterministic methods. It was also found that in large uncoupled systems, the Monte Carlo method has difficulty in handling asymmetric perturbations

Optix: A Monte Carlo scintillation light transport code

Energy Technology Data Exchange (ETDEWEB)

Safari, M.J., E-mail: mjsafari@aut.ac.ir [Department of Energy Engineering and Physics, Amir Kabir University of Technology, PO Box 15875-4413, Tehran (Iran, Islamic Republic of); Afarideh, H. [Department of Energy Engineering and Physics, Amir Kabir University of Technology, PO Box 15875-4413, Tehran (Iran, Islamic Republic of); Ghal-Eh, N. [School of Physics, Damghan University, PO Box 36716-41167, Damghan (Iran, Islamic Republic of); Davani, F. Abbasi [Nuclear Engineering Department, Shahid Beheshti University, PO Box 1983963113, Tehran (Iran, Islamic Republic of)

2014-02-11

The paper reports on the capabilities of Monte Carlo scintillation light transport code Optix, which is an extended version of previously introduced code Optics. Optix provides the user a variety of both numerical and graphical outputs with a very simple and user-friendly input structure. A benchmarking strategy has been adopted based on the comparison with experimental results, semi-analytical solutions, and other Monte Carlo simulation codes to verify various aspects of the developed code. Besides, some extensive comparisons have been made against the tracking abilities of general-purpose MCNPX and FLUKA codes. The presented benchmark results for the Optix code exhibit promising agreements. -- Highlights: • Monte Carlo simulation of scintillation light transport in 3D geometry. • Evaluation of angular distribution of detected photons. • Benchmark studies to check the accuracy of Monte Carlo simulations.

Bayesian phylogeny analysis via stochastic approximation Monte Carlo

KAUST Repository

Cheon, Sooyoung

2009-11-01

Monte Carlo methods have received much attention in the recent literature of phylogeny analysis. However, the conventional Markov chain Monte Carlo algorithms, such as the Metropolis-Hastings algorithm, tend to get trapped in a local mode in simulating from the posterior distribution of phylogenetic trees, rendering the inference ineffective. In this paper, we apply an advanced Monte Carlo algorithm, the stochastic approximation Monte Carlo algorithm, to Bayesian phylogeny analysis. Our method is compared with two popular Bayesian phylogeny software, BAMBE and MrBayes, on simulated and real datasets. The numerical results indicate that our method outperforms BAMBE and MrBayes. Among the three methods, SAMC produces the consensus trees which have the highest similarity to the true trees, and the model parameter estimates which have the smallest mean square errors, but costs the least CPU time. © 2009 Elsevier Inc. All rights reserved.

Present status and future prospects of neutronics Monte Carlo

International Nuclear Information System (INIS)

Gelbard, E.M.

1990-01-01

It is fair to say that the Monte Carlo method, over the last decade, has grown steadily more important as a neutronics computational tool. Apparently this has happened for assorted reasons. Thus, for example, as the power of computers has increased, the cost of the method has dropped, steadily becoming less and less of an obstacle to its use. In addition, more and more sophisticated input processors have now made it feasible to model extremely complicated systems routinely with really remarkable fidelity. Finally, as we demand greater and greater precision in reactor calculations, Monte Carlo is often found to be the only method accurate enough for use in benchmarking. Cross section uncertainties are now almost the only inherent limitations in our Monte Carlo capabilities. For this reason Monte Carlo has come to occupy a special position, interposed between experiment and other computational techniques. More and more often deterministic methods are tested by comparison with Monte Carlo, and cross sections are tested by comparing Monte Carlo with experiment. In this way one can distinguish very clearly between errors due to flaws in our numerical methods, and those due to deficiencies in cross section files. The special role of Monte Carlo as a benchmarking tool, often the only available benchmarking tool, makes it crucially important that this method should be polished to perfection. Problems relating to Eigenvalue calculations, variance reduction and the use of advanced computers are reviewed in this paper. (author)

Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

Science.gov (United States)

Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

2018-02-01

Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

Frequency domain Monte Carlo simulation method for cross power spectral density driven by periodically pulsed spallation neutron source using complex-valued weight Monte Carlo

International Nuclear Information System (INIS)

Yamamoto, Toshihiro

2014-01-01

Highlights: • The cross power spectral density in ADS has correlated and uncorrelated components. • A frequency domain Monte Carlo method to calculate the uncorrelated one is developed. • The method solves the Fourier transformed transport equation. • The method uses complex-valued weights to solve the equation. • The new method reproduces well the CPSDs calculated with time domain MC method. - Abstract: In an accelerator driven system (ADS), pulsed spallation neutrons are injected at a constant frequency. The cross power spectral density (CPSD), which can be used for monitoring the subcriticality of the ADS, is composed of the correlated and uncorrelated components. The uncorrelated component is described by a series of the Dirac delta functions that occur at the integer multiples of the pulse repetition frequency. In the present paper, a Monte Carlo method to solve the Fourier transformed neutron transport equation with a periodically pulsed neutron source term has been developed to obtain the CPSD in ADSs. Since the Fourier transformed flux is a complex-valued quantity, the Monte Carlo method introduces complex-valued weights to solve the Fourier transformed equation. The Monte Carlo algorithm used in this paper is similar to the one that was developed by the author of this paper to calculate the neutron noise caused by cross section perturbations. The newly-developed Monte Carlo algorithm is benchmarked to the conventional time domain Monte Carlo simulation technique. The CPSDs are obtained both with the newly-developed frequency domain Monte Carlo method and the conventional time domain Monte Carlo method for a one-dimensional infinite slab. The CPSDs obtained with the frequency domain Monte Carlo method agree well with those with the time domain method. The higher order mode effects on the CPSD in an ADS with a periodically pulsed neutron source are discussed

Neutron point-flux calculation by Monte Carlo

International Nuclear Information System (INIS)

Eichhorn, M.

1986-04-01

A survey of the usual methods for estimating flux at a point is given. The associated variance-reducing techniques in direct Monte Carlo games are explained. The multigroup Monte Carlo codes MC for critical systems and PUNKT for point source-point detector-systems are represented, and problems in applying the codes to practical tasks are discussed. (author)

Exchange bias mechanism in FM/FM/AF spin valve systems in the presence of random unidirectional anisotropy field at the AF interface: The role played by the interface roughness due to randomness

Science.gov (United States)

Yüksel, Yusuf

2018-05-01

We propose an atomistic model and present Monte Carlo simulation results regarding the influence of FM/AF interface structure on the hysteresis mechanism and exchange bias behavior for a spin valve type FM/FM/AF magnetic junction. We simulate perfectly flat and roughened interface structures both with uncompensated interfacial AF moments. In order to simulate rough interface effect, we introduce the concept of random exchange anisotropy field induced at the interface, and acting on the interface AF spins. Our results yield that different types of the random field distributions of anisotropy field may lead to different behavior of exchange bias.

Solar-Aligned Pictographs at the Paleoindian Site of Painel do Pilão along the Lower Amazon River at Monte Alegre, Brazil.

Science.gov (United States)

Davis, Christopher Sean

2016-01-01

The archaeological sites near Monte Alegre, along Brazil's lower Amazon River, provide new information on the little-known activities and symbolism of South American Paleoindians toward the end of the Ice Age. While paleoindian sites like Monte Verde in Chile, or Guitarrero Cave in Peru, are located near the pacific coast, Monte Alegre lies much further inland, 680 km upriver from the mouth of the Amazon River and the Atlantic Coast. With excavated wood charcoal radiocarbon dated as early as 13,200 calibrated years ago, the hill-as a source of sandstone and quartz lithics-supplied early pioneers with adequate tools needed for colonizing the interior of the continent. Once there, they painted rock art on the landscape, which bears a record of the sun's horizon positions throughout the year. At just 2° south of the equator, Monte Alegre shows no overt seasonal changes beyond fluctuating rainfall amounts, unlike at higher latitudes where temperature, amount of daylight, foliage, and forms of precipitation markedly change. Near the equator, solar and stellar horizon sightings most visibly track the passage of time and seasonal cycles. However, horizons are often hidden behind high forest canopy throughout much of the Amazon Rainforest; but in the Monte Alegre hill ridges looming above the river, paleoindians could hike above the canopy to peer at the horizon, more effectively synchronizing their activities to ecological cycles. This research suggests that Monte Alegre paleoindians delimited the azimuthal range of the sun in a solar year with notational pictographs aligned to horizon sightings at Painel do Pilão, and leaving a painted grid of tally marks that might have served as a rudimentary early calendar. The broad-reaching implication for early Americans is that through the strategic placement of rock art, these ancient artists fostered predictive archaeorecording from which resources could be optimally extracted, ceremonial activities could be consistently

Research on perturbation based Monte Carlo reactor criticality search

International Nuclear Information System (INIS)

Li Zeguang; Wang Kan; Li Yangliu; Deng Jingkang

2013-01-01

Criticality search is a very important aspect in reactor physics analysis. Due to the advantages of Monte Carlo method and the development of computer technologies, Monte Carlo criticality search is becoming more and more necessary and feasible. Traditional Monte Carlo criticality search method is suffered from large amount of individual criticality runs and uncertainty and fluctuation of Monte Carlo results. A new Monte Carlo criticality search method based on perturbation calculation is put forward in this paper to overcome the disadvantages of traditional method. By using only one criticality run to get initial k_e_f_f and differential coefficients of concerned parameter, the polynomial estimator of k_e_f_f changing function is solved to get the critical value of concerned parameter. The feasibility of this method was tested. The results show that the accuracy and efficiency of perturbation based criticality search method are quite inspiring and the method overcomes the disadvantages of traditional one. (authors)

Shell model the Monte Carlo way

International Nuclear Information System (INIS)

Ormand, W.E.

1995-01-01

The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined

Shell model the Monte Carlo way

Energy Technology Data Exchange (ETDEWEB)

Ormand, W.E.

1995-03-01

The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined.

Monte Carlo learning/biasing experiment with intelligent random numbers

International Nuclear Information System (INIS)

Booth, T.E.

1985-01-01

A Monte Carlo learning and biasing technique is described that does its learning and biasing in the random number space rather than the physical phase-space. The technique is probably applicable to all linear Monte Carlo problems, but no proof is provided here. Instead, the technique is illustrated with a simple Monte Carlo transport problem. Problems encountered, problems solved, and speculations about future progress are discussed. 12 refs

Temperature variance study in Monte-Carlo photon transport theory

International Nuclear Information System (INIS)

Giorla, J.

1985-10-01

We study different Monte-Carlo methods for solving radiative transfer problems, and particularly Fleck's Monte-Carlo method. We first give the different time-discretization schemes and the corresponding stability criteria. Then we write the temperature variance as a function of the variances of temperature and absorbed energy at the previous time step. Finally we obtain some stability criteria for the Monte-Carlo method in the stationary case [fr

Monte Carlo applications to radiation shielding problems

International Nuclear Information System (INIS)

Subbaiah, K.V.

2009-01-01

Monte Carlo methods are a class of computational algorithms that rely on repeated random sampling of physical and mathematical systems to compute their results. However, basic concepts of MC are both simple and straightforward and can be learned by using a personal computer. Uses of Monte Carlo methods require large amounts of random numbers, and it was their use that spurred the development of pseudorandom number generators, which were far quicker to use than the tables of random numbers which had been previously used for statistical sampling. In Monte Carlo simulation of radiation transport, the history (track) of a particle is viewed as a random sequence of free flights that end with an interaction event where the particle changes its direction of movement, loses energy and, occasionally, produces secondary particles. The Monte Carlo simulation of a given experimental arrangement (e.g., an electron beam, coming from an accelerator and impinging on a water phantom) consists of the numerical generation of random histories. To simulate these histories we need an interaction model, i.e., a set of differential cross sections (DCS) for the relevant interaction mechanisms. The DCSs determine the probability distribution functions (pdf) of the random variables that characterize a track; 1) free path between successive interaction events, 2) type of interaction taking place and 3) energy loss and angular deflection in a particular event (and initial state of emitted secondary particles, if any). Once these pdfs are known, random histories can be generated by using appropriate sampling methods. If the number of generated histories is large enough, quantitative information on the transport process may be obtained by simply averaging over the simulated histories. The Monte Carlo method yields the same information as the solution of the Boltzmann transport equation, with the same interaction model, but is easier to implement. In particular, the simulation of radiation

Randomized quasi-Monte Carlo simulation of fast-ion thermalization

Science.gov (United States)

Höök, L. J.; Johnson, T.; Hellsten, T.

2012-01-01

This work investigates the applicability of the randomized quasi-Monte Carlo method for simulation of fast-ion thermalization processes in fusion plasmas, e.g. for simulation of neutral beam injection and radio frequency heating. In contrast to the standard Monte Carlo method, the quasi-Monte Carlo method uses deterministic numbers instead of pseudo-random numbers and has a statistical weak convergence close to {O}(N^{-1}) , where N is the number of markers. We have compared different quasi-Monte Carlo methods for a neutral beam injection scenario, which is solved by many realizations of the associated stochastic differential equation, discretized with the Euler-Maruyama scheme. The statistical convergence of the methods is measured for time steps up to 214.

A Monte Carlo algorithm for the Vavilov distribution

International Nuclear Information System (INIS)

Yi, Chul-Young; Han, Hyon-Soo

1999-01-01

Using the convolution property of the inverse Laplace transform, an improved Monte Carlo algorithm for the Vavilov energy-loss straggling distribution of the charged particle is developed, which is relatively simple and gives enough accuracy to be used for most Monte Carlo applications

Measurement and Calculation of Absolute Single- and Multiple-Charge-Exchange Cross Sections for Fe^q+ Ions Impacting CO and CO₂

Energy Technology Data Exchange (ETDEWEB)

Simcic, J. [Jet Propulsion Laboratory/Caltech; Schultz, David Robert [ORNL; Mawhorter, R. J. [Pomona College; Cadez, I. [Jozef Stefan Institute, Slovenia; Greenwood, J. B. [Queen' s University, Belfast; Chutjian, A. [Jet Propulsion Laboratory/Caltech; Lisse, Carey M. [Johns Hopkins University; Smith, S. J. [Indiana Wesleyan University, Marion

2010-01-01

Absolute cross sections are reported for single, double, and triple charge exchange of Feq+ (q=5- 13) ions with CO and CO2. The highly-charged Fe ions are generated in an electron cyclotron resonance ion source. Absolute data are derived from knowledge of the target gas pressure, target path length, and incident and charge-exchanged ion currents. Experimental results are compared with new calculations of these cross sections in the n-electron classical trajectory Monte-Carlo approximation, in which the ensuing radiative and non-radiative cascades are approximated with scaled hydrogenic transition probabilities and scaled Auger rates. The present data are needed in astrophysical applications of solar- and stellar-wind charge-exchange with comets, planetary atmospheres, and circumstellar clouds.

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

Science.gov (United States)

Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

2016-04-01

The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

Adaptive Multilevel Monte Carlo Simulation

KAUST Repository

Hoel, H

2011-08-23

This work generalizes a multilevel forward Euler Monte Carlo method introduced in Michael B. Giles. (Michael Giles. Oper. Res. 56(3):607–617, 2008.) for the approximation of expected values depending on the solution to an Itô stochastic differential equation. The work (Michael Giles. Oper. Res. 56(3):607– 617, 2008.) proposed and analyzed a forward Euler multilevelMonte Carlo method based on a hierarchy of uniform time discretizations and control variates to reduce the computational effort required by a standard, single level, Forward Euler Monte Carlo method. This work introduces an adaptive hierarchy of non uniform time discretizations, generated by an adaptive algorithmintroduced in (AnnaDzougoutov et al. Raùl Tempone. Adaptive Monte Carlo algorithms for stopped diffusion. In Multiscale methods in science and engineering, volume 44 of Lect. Notes Comput. Sci. Eng., pages 59–88. Springer, Berlin, 2005; Kyoung-Sook Moon et al. Stoch. Anal. Appl. 23(3):511–558, 2005; Kyoung-Sook Moon et al. An adaptive algorithm for ordinary, stochastic and partial differential equations. In Recent advances in adaptive computation, volume 383 of Contemp. Math., pages 325–343. Amer. Math. Soc., Providence, RI, 2005.). This form of the adaptive algorithm generates stochastic, path dependent, time steps and is based on a posteriori error expansions first developed in (Anders Szepessy et al. Comm. Pure Appl. Math. 54(10):1169– 1214, 2001). Our numerical results for a stopped diffusion problem, exhibit savings in the computational cost to achieve an accuracy of ϑ(TOL),from(TOL−3), from using a single level version of the adaptive algorithm to ϑ(((TOL−1)log(TOL))2).

Monte Carlo computation in the applied research of nuclear technology

International Nuclear Information System (INIS)

Xu Shuyan; Liu Baojie; Li Qin

2007-01-01

This article briefly introduces Monte Carlo Methods and their properties. It narrates the Monte Carlo methods with emphasis in their applications to several domains of nuclear technology. Monte Carlo simulation methods and several commonly used computer software to implement them are also introduced. The proposed methods are demonstrated by a real example. (authors)

Nested Sampling with Constrained Hamiltonian Monte Carlo

OpenAIRE

Betancourt, M. J.

2010-01-01

Nested sampling is a powerful approach to Bayesian inference ultimately limited by the computationally demanding task of sampling from a heavily constrained probability distribution. An effective algorithm in its own right, Hamiltonian Monte Carlo is readily adapted to efficiently sample from any smooth, constrained distribution. Utilizing this constrained Hamiltonian Monte Carlo, I introduce a general implementation of the nested sampling algorithm.

Effect of boundary conditions on the strength and deformability of replicas of natural fractures in welded tuff

International Nuclear Information System (INIS)

Wibowo, J.; Amadei, B.; Sture, S.; Robertson, A.B.

1993-09-01

Four series of cyclic direct-shear experiments were conducted on several replicas of three natural fractures and a tensile fracture of welded tuff from Yucca Mountain. The objective of these tests was to examine the effect of cyclic loading on joint shear behavior under different boundary conditions. The shear tests were performed under either different levels of constant normal load ranging between 0.6 and 25.6 kips (2.7 and 113.9 kN) or constant normal stiffness ranging between 14.8 and 187.5 kips/in (25.9 and 328.1 kn/cm) . Bach test in the two categories consisted of five cycles of forward and reverse shear. Normal compression tests were also performed both before and after each shear experiment to measure changes in joint normal deformability. In order to quantify fracture surface damage during shear, fracture-surface fractal dimensions were obtained from measurements before and after shear

Statistics of Monte Carlo methods used in radiation transport calculation

International Nuclear Information System (INIS)

Datta, D.

2009-01-01

Radiation transport calculation can be carried out by using either deterministic or statistical methods. Radiation transport calculation based on statistical methods is basic theme of the Monte Carlo methods. The aim of this lecture is to describe the fundamental statistics required to build the foundations of Monte Carlo technique for radiation transport calculation. Lecture note is organized in the following way. Section (1) will describe the introduction of Basic Monte Carlo and its classification towards the respective field. Section (2) will describe the random sampling methods, a key component of Monte Carlo radiation transport calculation, Section (3) will provide the statistical uncertainty of Monte Carlo estimates, Section (4) will describe in brief the importance of variance reduction techniques while sampling particles such as photon, or neutron in the process of radiation transport

Multiple histogram method and static Monte Carlo sampling

NARCIS (Netherlands)

Inda, M.A.; Frenkel, D.

2004-01-01

We describe an approach to use multiple-histogram methods in combination with static, biased Monte Carlo simulations. To illustrate this, we computed the force-extension curve of an athermal polymer from multiple histograms constructed in a series of static Rosenbluth Monte Carlo simulations. From

Forest canopy BRDF simulation using Monte Carlo method

NARCIS (Netherlands)

Huang, J.; Wu, B.; Zeng, Y.; Tian, Y.

2006-01-01

Monte Carlo method is a random statistic method, which has been widely used to simulate the Bidirectional Reflectance Distribution Function (BRDF) of vegetation canopy in the field of visible remote sensing. The random process between photons and forest canopy was designed using Monte Carlo method.

Shell model Monte Carlo methods

International Nuclear Information System (INIS)

Koonin, S.E.

1996-01-01

We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, thermal behavior of γ-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs

Discrete Diffusion Monte Carlo for Electron Thermal Transport

Science.gov (United States)

Chenhall, Jeffrey; Cao, Duc; Wollaeger, Ryan; Moses, Gregory

2014-10-01

The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. is adapted to a Discrete Diffusion Monte Carlo (DDMC) solution method for eventual inclusion in a hybrid IMC-DDMC (Implicit Monte Carlo) method. The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the iSNB-DDMC method will be presented. This work was supported by Sandia National Laboratory - Albuquerque.

Monte Carlo techniques in diagnostic and therapeutic nuclear medicine

International Nuclear Information System (INIS)

Zaidi, H.

2002-01-01

Monte Carlo techniques have become one of the most popular tools in different areas of medical radiation physics following the development and subsequent implementation of powerful computing systems for clinical use. In particular, they have been extensively applied to simulate processes involving random behaviour and to quantify physical parameters that are difficult or even impossible to calculate analytically or to determine by experimental measurements. The use of the Monte Carlo method to simulate radiation transport turned out to be the most accurate means of predicting absorbed dose distributions and other quantities of interest in the radiation treatment of cancer patients using either external or radionuclide radiotherapy. The same trend has occurred for the estimation of the absorbed dose in diagnostic procedures using radionuclides. There is broad consensus in accepting that the earliest Monte Carlo calculations in medical radiation physics were made in the area of nuclear medicine, where the technique was used for dosimetry modelling and computations. Formalism and data based on Monte Carlo calculations, developed by the Medical Internal Radiation Dose (MIRD) committee of the Society of Nuclear Medicine, were published in a series of supplements to the Journal of Nuclear Medicine, the first one being released in 1968. Some of these pamphlets made extensive use of Monte Carlo calculations to derive specific absorbed fractions for electron and photon sources uniformly distributed in organs of mathematical phantoms. Interest in Monte Carlo-based dose calculations with β-emitters has been revived with the application of radiolabelled monoclonal antibodies to radioimmunotherapy. As a consequence of this generalized use, many questions are being raised primarily about the need and potential of Monte Carlo techniques, but also about how accurate it really is, what would it take to apply it clinically and make it available widely to the medical physics

Monte Carlo strategies in scientific computing

CERN Document Server

Liu, Jun S

2008-01-01

This paperback edition is a reprint of the 2001 Springer edition This book provides a self-contained and up-to-date treatment of the Monte Carlo method and develops a common framework under which various Monte Carlo techniques can be "standardized" and compared Given the interdisciplinary nature of the topics and a moderate prerequisite for the reader, this book should be of interest to a broad audience of quantitative researchers such as computational biologists, computer scientists, econometricians, engineers, probabilists, and statisticians It can also be used as the textbook for a graduate-level course on Monte Carlo methods Many problems discussed in the alter chapters can be potential thesis topics for masters’ or PhD students in statistics or computer science departments Jun Liu is Professor of Statistics at Harvard University, with a courtesy Professor appointment at Harvard Biostatistics Department Professor Liu was the recipient of the 2002 COPSS Presidents' Award, the most prestigious one for sta...

Off-diagonal expansion quantum Monte Carlo.

Science.gov (United States)

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Application of numerical methods, derivatives theory and Monte Carlo simulation in evaluating BM&F BOVESPA's POP (Protected and Participative Investment

Directory of Open Access Journals (Sweden)

Giuliano Carrozza Uzêda Iorio de Souza

2011-08-01

Full Text Available This article presents a practical case in which two of the most efficient numerical procedures developed for derivative analysis are applied to evaluate the POP (Investment Protection with Participation, a structured operation created by São Paulo Stock Exchange - BM&FBOVESPA. The first procedure solves the differential equation through the use of implicit finite differences method. Due to its characteristics, the approach makes it possible to run sensitivity analysis as well as price estimation. In the second, the problem is solved by Monte Carlo simulation, which facilitates the identification of the probability related to the exercise of the embedded options.

Dynamic bounds coupled with Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Rajabalinejad, M., E-mail: M.Rajabalinejad@tudelft.n [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands); Meester, L.E. [Delft Institute of Applied Mathematics, Delft University of Technology, Delft (Netherlands); Gelder, P.H.A.J.M. van; Vrijling, J.K. [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands)

2011-02-15

For the reliability analysis of engineering structures a variety of methods is known, of which Monte Carlo (MC) simulation is widely considered to be among the most robust and most generally applicable. To reduce simulation cost of the MC method, variance reduction methods are applied. This paper describes a method to reduce the simulation cost even further, while retaining the accuracy of Monte Carlo, by taking into account widely present monotonicity. For models exhibiting monotonic (decreasing or increasing) behavior, dynamic bounds (DB) are defined, which in a coupled Monte Carlo simulation are updated dynamically, resulting in a failure probability estimate, as well as a strict (non-probabilistic) upper and lower bounds. Accurate results are obtained at a much lower cost than an equivalent ordinary Monte Carlo simulation. In a two-dimensional and a four-dimensional numerical example, the cost reduction factors are 130 and 9, respectively, where the relative error is smaller than 5%. At higher accuracy levels, this factor increases, though this effect is expected to be smaller with increasing dimension. To show the application of DB method to real world problems, it is applied to a complex finite element model of a flood wall in New Orleans.

Coded aperture optimization using Monte Carlo simulations

International Nuclear Information System (INIS)

Martineau, A.; Rocchisani, J.M.; Moretti, J.L.

2010-01-01

Coded apertures using Uniformly Redundant Arrays (URA) have been unsuccessfully evaluated for two-dimensional and three-dimensional imaging in Nuclear Medicine. The images reconstructed from coded projections contain artifacts and suffer from poor spatial resolution in the longitudinal direction. We introduce a Maximum-Likelihood Expectation-Maximization (MLEM) algorithm for three-dimensional coded aperture imaging which uses a projection matrix calculated by Monte Carlo simulations. The aim of the algorithm is to reduce artifacts and improve the three-dimensional spatial resolution in the reconstructed images. Firstly, we present the validation of GATE (Geant4 Application for Emission Tomography) for Monte Carlo simulations of a coded mask installed on a clinical gamma camera. The coded mask modelling was validated by comparison between experimental and simulated data in terms of energy spectra, sensitivity and spatial resolution. In the second part of the study, we use the validated model to calculate the projection matrix with Monte Carlo simulations. A three-dimensional thyroid phantom study was performed to compare the performance of the three-dimensional MLEM reconstruction with conventional correlation method. The results indicate that the artifacts are reduced and three-dimensional spatial resolution is improved with the Monte Carlo-based MLEM reconstruction.

Randomized quasi-Monte Carlo simulation of fast-ion thermalization

International Nuclear Information System (INIS)

Höök, L J; Johnson, T; Hellsten, T

2012-01-01

This work investigates the applicability of the randomized quasi-Monte Carlo method for simulation of fast-ion thermalization processes in fusion plasmas, e.g. for simulation of neutral beam injection and radio frequency heating. In contrast to the standard Monte Carlo method, the quasi-Monte Carlo method uses deterministic numbers instead of pseudo-random numbers and has a statistical weak convergence close to O(N -1 ), where N is the number of markers. We have compared different quasi-Monte Carlo methods for a neutral beam injection scenario, which is solved by many realizations of the associated stochastic differential equation, discretized with the Euler-Maruyama scheme. The statistical convergence of the methods is measured for time steps up to 2 14 . (paper)

Usefulness of the Monte Carlo method in reliability calculations

International Nuclear Information System (INIS)

Lanore, J.M.; Kalli, H.

1977-01-01

Three examples of reliability Monte Carlo programs developed in the LEP (Laboratory for Radiation Shielding Studies in the Nuclear Research Center at Saclay) are presented. First, an uncertainty analysis is given for a simplified spray system; a Monte Carlo program PATREC-MC has been written to solve the problem with the system components given in the fault tree representation. The second program MONARC 2 has been written to solve the problem of complex systems reliability by the Monte Carlo simulation, here again the system (a residual heat removal system) is in the fault tree representation. Third, the Monte Carlo program MONARC was used instead of the Markov diagram to solve the simulation problem of an electric power supply including two nets and two stand-by diesels

Combinatorial nuclear level density by a Monte Carlo method

International Nuclear Information System (INIS)

Cerf, N.

1994-01-01

We present a new combinatorial method for the calculation of the nuclear level density. It is based on a Monte Carlo technique, in order to avoid a direct counting procedure which is generally impracticable for high-A nuclei. The Monte Carlo simulation, making use of the Metropolis sampling scheme, allows a computationally fast estimate of the level density for many fermion systems in large shell model spaces. We emphasize the advantages of this Monte Carlo approach, particularly concerning the prediction of the spin and parity distributions of the excited states,and compare our results with those derived from a traditional combinatorial or a statistical method. Such a Monte Carlo technique seems very promising to determine accurate level densities in a large energy range for nuclear reaction calculations

Monte Carlo variance reduction approaches for non-Boltzmann tallies

International Nuclear Information System (INIS)

Booth, T.E.

1992-12-01

Quantities that depend on the collective effects of groups of particles cannot be obtained from the standard Boltzmann transport equation. Monte Carlo estimates of these quantities are called non-Boltzmann tallies and have become increasingly important recently. Standard Monte Carlo variance reduction techniques were designed for tallies based on individual particles rather than groups of particles. Experience with non-Boltzmann tallies and analog Monte Carlo has demonstrated the severe limitations of analog Monte Carlo for many non-Boltzmann tallies. In fact, many calculations absolutely require variance reduction methods to achieve practical computation times. Three different approaches to variance reduction for non-Boltzmann tallies are described and shown to be unbiased. The advantages and disadvantages of each of the approaches are discussed

Variational Monte Carlo Technique

Indian Academy of Sciences (India)

Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 8. Variational Monte Carlo Technique: Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. General Article Volume 19 Issue 8 August 2014 pp 713-739 ...

Discrete diffusion Monte Carlo for frequency-dependent radiative transfer

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Thompson, Kelly G.; Urbatsch, Todd J.

2011-01-01

Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations. In this paper, we develop an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency integrated diffusion equation for frequencies below a specified threshold. Above this threshold we employ standard Monte Carlo. With a frequency-dependent test problem, we confirm the increased efficiency of our new DDMC technique. (author)

Modified Monte Carlo procedure for particle transport problems

International Nuclear Information System (INIS)

Matthes, W.

1978-01-01

The simulation of photon transport in the atmosphere with the Monte Carlo method forms part of the EURASEP-programme. The specifications for the problems posed for a solution were such, that the direct application of the analogue Monte Carlo method was not feasible. For this reason the standard Monte Carlo procedure was modified in the sense that additional properly weighted branchings at each collision and transport process in a photon history were introduced. This modified Monte Carlo procedure leads to a clear and logical separation of the essential parts of a problem and offers a large flexibility for variance reducing techniques. More complex problems, as foreseen in the EURASEP-programme (e.g. clouds in the atmosphere, rough ocean-surface and chlorophyl-distribution in the ocean) can be handled by recoding some subroutines. This collision- and transport-splitting procedure can of course be performed differently in different space- and energy regions. It is applied here only for a homogeneous problem

Uncertainty analysis in Monte Carlo criticality computations

International Nuclear Information System (INIS)

Qi Ao

2011-01-01

Highlights: ► Two types of uncertainty methods for k eff Monte Carlo computations are examined. ► Sampling method has the least restrictions on perturbation but computing resources. ► Analytical method is limited to small perturbation on material properties. ► Practicality relies on efficiency, multiparameter applicability and data availability. - Abstract: Uncertainty analysis is imperative for nuclear criticality risk assessments when using Monte Carlo neutron transport methods to predict the effective neutron multiplication factor (k eff ) for fissionable material systems. For the validation of Monte Carlo codes for criticality computations against benchmark experiments, code accuracy and precision are measured by both the computational bias and uncertainty in the bias. The uncertainty in the bias accounts for known or quantified experimental, computational and model uncertainties. For the application of Monte Carlo codes for criticality analysis of fissionable material systems, an administrative margin of subcriticality must be imposed to provide additional assurance of subcriticality for any unknown or unquantified uncertainties. Because of a substantial impact of the administrative margin of subcriticality on economics and safety of nuclear fuel cycle operations, recently increasing interests in reducing the administrative margin of subcriticality make the uncertainty analysis in criticality safety computations more risk-significant. This paper provides an overview of two most popular k eff uncertainty analysis methods for Monte Carlo criticality computations: (1) sampling-based methods, and (2) analytical methods. Examples are given to demonstrate their usage in the k eff uncertainty analysis due to uncertainties in both neutronic and non-neutronic parameters of fissionable material systems.

An Overview of the Monte Carlo Application ToolKit (MCATK)

Energy Technology Data Exchange (ETDEWEB)

Trahan, Travis John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2016-01-07

MCATK is a C++ component-based Monte Carlo neutron-gamma transport software library designed to build specialized applications and designed to provide new functionality in existing general-purpose Monte Carlo codes like MCNP; it was developed with Agile software engineering methodologies under the motivation to reduce costs. The characteristics of MCATK can be summarized as follows: MCATK physics – continuous energy neutron-gamma transport with multi-temperature treatment, static eigenvalue (k and α) algorithms, time-dependent algorithm, fission chain algorithms; MCATK geometry – mesh geometries, solid body geometries. MCATK provides verified, unit-tested Monte Carlo components, flexibility in Monte Carlo applications development, and numerous tools such as geometry and cross section plotters. Recent work has involved deterministic and Monte Carlo analysis of stochastic systems. Static and dynamic analysis is discussed, and the results of a dynamic test problem are given.

GPU based Monte Carlo for PET image reconstruction: parameter optimization

International Nuclear Information System (INIS)

Cserkaszky, Á; Légrády, D.; Wirth, A.; Bükki, T.; Patay, G.

2011-01-01

This paper presents the optimization of a fully Monte Carlo (MC) based iterative image reconstruction of Positron Emission Tomography (PET) measurements. With our MC re- construction method all the physical effects in a PET system are taken into account thus superior image quality is achieved in exchange for increased computational effort. The method is feasible because we utilize the enormous processing power of Graphical Processing Units (GPUs) to solve the inherently parallel problem of photon transport. The MC approach regards the simulated positron decays as samples in mathematical sums required in the iterative reconstruction algorithm, so to complement the fast architecture, our work of optimization focuses on the number of simulated positron decays required to obtain sufficient image quality. We have achieved significant results in determining the optimal number of samples for arbitrary measurement data, this allows to achieve the best image quality with the least possible computational effort. Based on this research recommendations can be given for effective partitioning of computational effort into the iterations in limited time reconstructions. (author)

A Monte Carlo track structure code for low energy protons

CERN Document Server

Endo, S; Nikjoo, H; Uehara, S; Hoshi, M; Ishikawa, M; Shizuma, K

2002-01-01

A code is described for simulation of protons (100 eV to 10 MeV) track structure in water vapor. The code simulates molecular interaction by interaction for the transport of primary ions and secondary electrons in the form of ionizations and excitations. When a low velocity ion collides with the atoms or molecules of a target, the ion may also capture or lose electrons. The probabilities for these processes are described by the quantity cross-section. Although proton track simulation at energies above Bragg peak (>0.3 MeV) has been achieved to a high degree of precision, simulations at energies near or below the Bragg peak have only been attempted recently because of the lack of relevant cross-section data. As the hydrogen atom has a different ionization cross-section from that of a proton, charge exchange processes need to be considered in order to calculate stopping power for low energy protons. In this paper, we have used state-of-the-art Monte Carlo track simulation techniques, in conjunction with the pub...

Efficiency and accuracy of Monte Carlo (importance) sampling

NARCIS (Netherlands)

Waarts, P.H.

2003-01-01

Monte Carlo Analysis is often regarded as the most simple and accurate reliability method. Be-sides it is the most transparent method. The only problem is the accuracy in correlation with the efficiency. Monte Carlo gets less efficient or less accurate when very low probabilities are to be computed

Suppression of the initial transient in Monte Carlo criticality simulations; Suppression du regime transitoire initial des simulations Monte-Carlo de criticite

Energy Technology Data Exchange (ETDEWEB)

Richet, Y

2006-12-15

Criticality Monte Carlo calculations aim at estimating the effective multiplication factor (k-effective) for a fissile system through iterations simulating neutrons propagation (making a Markov chain). Arbitrary initialization of the neutron population can deeply bias the k-effective estimation, defined as the mean of the k-effective computed at each iteration. A simplified model of this cycle k-effective sequence is built, based on characteristics of industrial criticality Monte Carlo calculations. Statistical tests, inspired by Brownian bridge properties, are designed to discriminate stationarity of the cycle k-effective sequence. The initial detected transient is, then, suppressed in order to improve the estimation of the system k-effective. The different versions of this methodology are detailed and compared, firstly on a plan of numerical tests fitted on criticality Monte Carlo calculations, and, secondly on real criticality calculations. Eventually, the best methodologies observed in these tests are selected and allow to improve industrial Monte Carlo criticality calculations. (author)

Monte Carlo criticality analysis for dissolvers with neutron poison

International Nuclear Information System (INIS)

Yu, Deshun; Dong, Xiufang; Pu, Fuxiang.

1987-01-01

Criticality analysis for dissolvers with neutron poison is given on the basis of Monte Carlo method. In Monte Carlo calculations of thermal neutron group parameters for fuel pieces, neutron transport length is determined in terms of maximum cross section approach. A set of related effective multiplication factors (K eff ) are calculated by Monte Carlo method for the three cases. Related numerical results are quite useful for the design and operation of this kind of dissolver in the criticality safety analysis. (author)

Substitution clustering in a non-stoichiometric celsian synthesized by the thermal transformation of barium exchanged zeolite X

International Nuclear Information System (INIS)

Clayden, Nigel J.; Esposito, Serena; Ferone, Claudio; Pansini, Michele

2006-01-01

The thermal transformation of Ba exchanged zeolite X to celsian has been studied by 27 Al and 29 Si MAS NMR spectroscopy. Evidence for the degradation of the zeolite framework is present in the 29 Si NMR spectra after thermal treatment at 850 deg. C. Confirmation is provided by the 29 Si NMR data that synthesis of celsian via the decomposition of Ba exchanged zeolite leads to a single defect phase. Clustering of the isomorphous replacement of aluminium by silicon must occur to explain the observed 29 Si chemical shifts. The 27 Al NMR data show distorted aluminium co-ordination sites upon the thermal transformation of Ba exchanged zeolite X. The distortions present in the amorphous matrix are greater than those present in the monoclinic and hexagonal crystalline phases of celsian. - Graphical abstract: Monte Carlo simulation of the Q 4 (mAl) silicon connectivity in the α-hexagonal celsian lattice, for a Si/Al ratio of 1:1. Si atoms are shown in yellow and the Al atoms in black

Improvements for Monte Carlo burnup calculation

Energy Technology Data Exchange (ETDEWEB)

Shenglong, Q.; Dong, Y.; Danrong, S.; Wei, L., E-mail: qiangshenglong@tsinghua.org.cn, E-mail: d.yao@npic.ac.cn, E-mail: songdr@npic.ac.cn, E-mail: luwei@npic.ac.cn [Nuclear Power Inst. of China, Cheng Du, Si Chuan (China)

2015-07-01

Monte Carlo burnup calculation is development trend of reactor physics, there would be a lot of work to be done for engineering applications. Based on Monte Carlo burnup code MOI, non-fuel burnup calculation methods and critical search suggestions will be mentioned in this paper. For non-fuel burnup, mixed burnup mode will improve the accuracy of burnup calculation and efficiency. For critical search of control rod position, a new method called ABN based on ABA which used by MC21 will be proposed for the first time in this paper. (author)

Monte Carlo dose distributions for radiosurgery

International Nuclear Information System (INIS)

Perucha, M.; Leal, A.; Rincon, M.; Carrasco, E.

2001-01-01

The precision of Radiosurgery Treatment planning systems is limited by the approximations of their algorithms and by their dosimetrical input data. This fact is especially important in small fields. However, the Monte Carlo methods is an accurate alternative as it considers every aspect of particle transport. In this work an acoustic neurinoma is studied by comparing the dose distribution of both a planning system and Monte Carlo. Relative shifts have been measured and furthermore, Dose-Volume Histograms have been calculated for target and adjacent organs at risk. (orig.)

Numerical simulations of a coupled radiative?conductive heat transfer model using a modified Monte Carlo method

KAUST Repository

Kovtanyuk, Andrey E.

2012-01-01

Radiative-conductive heat transfer in a medium bounded by two reflecting and radiating plane surfaces is considered. This process is described by a nonlinear system of two differential equations: an equation of the radiative heat transfer and an equation of the conductive heat exchange. The problem is characterized by anisotropic scattering of the medium and by specularly and diffusely reflecting boundaries. For the computation of solutions of this problem, two approaches based on iterative techniques are considered. First, a recursive algorithm based on some modification of the Monte Carlo method is proposed. Second, the diffusion approximation of the radiative transfer equation is utilized. Numerical comparisons of the approaches proposed are given in the case of isotropic scattering. © 2011 Elsevier Ltd. All rights reserved.

Quasi Monte Carlo methods for optimization models of the energy industry with pricing and load processes; Quasi-Monte Carlo Methoden fuer Optimierungsmodelle der Energiewirtschaft mit Preis- und Last-Prozessen

Energy Technology Data Exchange (ETDEWEB)

Leoevey, H.; Roemisch, W. [Humboldt-Univ., Berlin (Germany)

2015-07-01

We discuss progress in quasi Monte Carlo methods for numerical calculation integrals or expected values and justify why these methods are more efficient than the classic Monte Carlo methods. Quasi Monte Carlo methods are found to be particularly efficient if the integrands have a low effective dimension. That's why We also discuss the concept of effective dimension and prove on the example of a stochastic Optimization model of the energy industry that such models can posses a low effective dimension. Modern quasi Monte Carlo methods are therefore for such models very promising. [German] Wir diskutieren Fortschritte bei Quasi-Monte Carlo Methoden zur numerischen Berechnung von Integralen bzw. Erwartungswerten und begruenden warum diese Methoden effizienter sind als die klassischen Monte Carlo Methoden. Quasi-Monte Carlo Methoden erweisen sich als besonders effizient, falls die Integranden eine geringe effektive Dimension besitzen. Deshalb diskutieren wir auch den Begriff effektive Dimension und weisen am Beispiel eines stochastischen Optimierungsmodell aus der Energiewirtschaft nach, dass solche Modelle eine niedrige effektive Dimension besitzen koennen. Moderne Quasi-Monte Carlo Methoden sind deshalb fuer solche Modelle sehr erfolgversprechend.

Shell model Monte Carlo methods

International Nuclear Information System (INIS)

Koonin, S.E.; Dean, D.J.; Langanke, K.

1997-01-01

We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo (SMMC) methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, the thermal and rotational behavior of rare-earth and γ-soft nuclei, and the calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. (orig.)

Monte Carlo Methods in ICF

Science.gov (United States)

Zimmerman, George B.

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

Monte Carlo methods in ICF

International Nuclear Information System (INIS)

Zimmerman, George B.

1997-01-01

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials

BREM5 electroweak Monte Carlo

International Nuclear Information System (INIS)

Kennedy, D.C. II.

1987-01-01

This is an update on the progress of the BREMMUS Monte Carlo simulator, particularly in its current incarnation, BREM5. The present report is intended only as a follow-up to the Mark II/Granlibakken proceedings, and those proceedings should be consulted for a complete description of the capabilities and goals of the BREMMUS program. The new BREM5 program improves on the previous version of BREMMUS, BREM2, in a number of important ways. In BREM2, the internal loop (oblique) corrections were not treated in consistent fashion, a deficiency that led to renormalization scheme-dependence; i.e., physical results, such as cross sections, were dependent on the method used to eliminate infinities from the theory. Of course, this problem cannot be tolerated in a Monte Carlo designed for experimental use. BREM5 incorporates a new way of treating the oblique corrections, as explained in the Granlibakken proceedings, that guarantees renormalization scheme-independence and dramatically simplifies the organization and calculation of radiative corrections. This technique is to be presented in full detail in a forthcoming paper. BREM5 is, at this point, the only Monte Carlo to contain the entire set of one-loop corrections to electroweak four-fermion processes and renormalization scheme-independence. 3 figures

PEPSI: a Monte Carlo generator for polarized leptoproduction

International Nuclear Information System (INIS)

Mankiewicz, L.

1992-01-01

We describe PEPSI (Polarized Electron Proton Scattering Interactions) a Monte Carlo program for the polarized deep inelastic leptoproduction mediated by electromagnetic interaction. The code is a modification of the LEPTO 4.3 Lund Monte Carlo for unpolarized scattering and requires the standard polarization-independent JETSET routines to perform fragmentation into final hadrons. (orig.)

Importance estimation in Monte Carlo modelling of neutron and photon transport

International Nuclear Information System (INIS)

Mickael, M.W.

1992-01-01

The estimation of neutron and photon importance in a three-dimensional geometry is achieved using a coupled Monte Carlo and diffusion theory calculation. The parameters required for the solution of the multigroup adjoint diffusion equation are estimated from an analog Monte Carlo simulation of the system under investigation. The solution of the adjoint diffusion equation is then used as an estimate of the particle importance in the actual simulation. This approach provides an automated and efficient variance reduction method for Monte Carlo simulations. The technique has been successfully applied to Monte Carlo simulation of neutron and coupled neutron-photon transport in the nuclear well-logging field. The results show that the importance maps obtained in a few minutes of computer time using this technique are in good agreement with Monte Carlo generated importance maps that require prohibitive computing times. The application of this method to Monte Carlo modelling of the response of neutron porosity and pulsed neutron instruments has resulted in major reductions in computation time. (Author)

Measuring depths of sub-micron tracks in a CR-39 detector from replicas using Atomic Force Microscopy

International Nuclear Information System (INIS)

Yu, K.N.; Ng, F.M.F.; Nikezic, D.

2005-01-01

One of the challenging tasks in the application of solid-state nuclear track detectors (SSNTDs) is the measurement of the depth of the tracks, in particular, the shallow ones resulting from short etching periods. In the present work, a method is proposed to prepare replicas of tracks from α particles in the CR-39 SSNTDs and to measure their heights using atomic force microscopy (AFM). After irradiation, the detectors were etched in a 6.25N aqueous solution of NaOH maintained at 70 deg. C. The etched detectors were immersed into a beaker of the replicating fluid, which was placed in a water bath under ultrasonic vibration and maintained at room temperature to facilitate the filling of the etched tracks with the replicating fluid. As an example of application, these results have been used to derive a V function for the CR-39 detectors used in the present study (for the specified etching conditions)

Effect of sequence and stereochemistry reversal on p53 peptide mimicry.

Directory of Open Access Journals (Sweden)

Alessio Atzori

Full Text Available Peptidomimetics effective in modulating protein-protein interactions and resistant to proteolysis have potential in therapeutic applications. An appealing yet underperforming peptidomimetic strategy is to employ D-amino acids and reversed sequences to mimic a lead peptide conformation, either separately or as the combined retro-inverso peptide. In this work, we examine the conformations of inverse, reverse and retro-inverso peptides of p53(15-29 using implicit solvent molecular dynamics simulation and circular dichroism spectroscopy. In order to obtain converged ensembles for the peptides, we find enhanced sampling is required via the replica exchange molecular dynamics method. From these replica exchange simulations, the D-peptide analogues of p53(15-29 result in a predominantly left-handed helical conformation. When the parent sequence is reversed sequence as either the L-peptide and D-peptide, these peptides display a greater helical propensity, feature reflected by NMR and CD studies in TFE/water solvent. The simulations also indicate that, while approximately similar orientations of the side-chains are possible by the peptide analogues, their ability to mimic the parent peptide is severely compromised by backbone orientation (for D-amino acids and side-chain orientation (for reversed sequences. A retro-inverso peptide is disadvantaged as a mimic in both aspects, and further chemical modification is required to enable this concept to be used fruitfully in peptidomimetic design. The replica exchange molecular simulation approach adopted here, with its ability to provide detailed conformational insights into modified peptides, has potential as a tool to guide structure-based design of new improved peptidomimetics.

Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

Science.gov (United States)

Derian, R; Tokár, K; Somogyi, B; Gali, Á; Štich, I

2017-12-12

We present a time-dependent density functional theory (TDDFT) study of the optical gaps of light-emitting nanomaterials, namely, pristine and heavily B- and P-codoped silicon crystalline nanoparticles. Twenty DFT exchange-correlation functionals sampled from the best currently available inventory such as hybrids and range-separated hybrids are benchmarked against ultra-accurate quantum Monte Carlo results on small model Si nanocrystals. Overall, the range-separated hybrids are found to perform best. The quality of the DFT gaps is correlated with the deviation from Koopmans' theorem as a possible quality guide. In addition to providing a generic test of the ability of TDDFT to describe optical properties of silicon crystalline nanoparticles, the results also open up a route to benchmark-quality DFT studies of nanoparticle sizes approaching those studied experimentally.

Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

Energy Technology Data Exchange (ETDEWEB)

Urbatsch, T.J.

1995-11-01

If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors.

Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

International Nuclear Information System (INIS)

Urbatsch, T.J.

1995-11-01

If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors

Study on random number generator in Monte Carlo code

International Nuclear Information System (INIS)

Oya, Kentaro; Kitada, Takanori; Tanaka, Shinichi

2011-01-01

The Monte Carlo code uses a sequence of pseudo-random numbers with a random number generator (RNG) to simulate particle histories. A pseudo-random number has its own period depending on its generation method and the period is desired to be long enough not to exceed the period during one Monte Carlo calculation to ensure the correctness especially for a standard deviation of results. The linear congruential generator (LCG) is widely used as Monte Carlo RNG and the period of LCG is not so long by considering the increasing rate of simulation histories in a Monte Carlo calculation according to the remarkable enhancement of computer performance. Recently, many kinds of RNG have been developed and some of their features are better than those of LCG. In this study, we investigate the appropriate RNG in a Monte Carlo code as an alternative to LCG especially for the case of enormous histories. It is found that xorshift has desirable features compared with LCG, and xorshift has a larger period, a comparable speed to generate random numbers, a better randomness, and good applicability to parallel calculation. (author)

GPU-Accelerated Population Annealing Algorithm: Frustrated Ising Antiferromagnet on the Stacked Triangular Lattice

Directory of Open Access Journals (Sweden)

Borovský Michal

2016-01-01

Full Text Available The population annealing algorithm is a novel approach to study systems with rough free-energy landscapes, such as spin glasses. It combines the power of simulated annealing, Boltzmann weighted differential reproduction and sequential Monte Carlo process to bring the population of replicas to the equilibrium even in the low-temperature region. Moreover, it provides a very good estimate of the free energy. The fact that population annealing algorithm is performed over a large number of replicas with many spin updates, makes it a good candidate for massive parallelism. We chose the GPU programming using a CUDA implementation to create a highly optimized simulation. It has been previously shown for the frustrated Ising antiferromagnet on the stacked triangular lattice with a ferromagnetic interlayer coupling, that standard Markov Chain Monte Carlo simulations fail to equilibrate at low temperatures due to the effect of kinetic freezing of the ferromagnetically ordered chains. We applied the population annealing to study the case with the isotropic intra- and interlayer antiferromagnetic coupling (J2/|J1| = −1. The reached ground states correspond to non-magnetic degenerate states, where chains are antiferromagnetically ordered, but there is no long-range ordering between them, which is analogical with Wannier phase of the 2D triangular Ising antiferromagnet.

Combinatorial geometry domain decomposition strategies for Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Li, G.; Zhang, B.; Deng, L.; Mo, Z.; Liu, Z.; Shangguan, D.; Ma, Y.; Li, S.; Hu, Z. [Institute of Applied Physics and Computational Mathematics, Beijing, 100094 (China)

2013-07-01

Analysis and modeling of nuclear reactors can lead to memory overload for a single core processor when it comes to refined modeling. A method to solve this problem is called 'domain decomposition'. In the current work, domain decomposition algorithms for a combinatorial geometry Monte Carlo transport code are developed on the JCOGIN (J Combinatorial Geometry Monte Carlo transport INfrastructure). Tree-based decomposition and asynchronous communication of particle information between domains are described in the paper. Combination of domain decomposition and domain replication (particle parallelism) is demonstrated and compared with that of MERCURY code. A full-core reactor model is simulated to verify the domain decomposition algorithms using the Monte Carlo particle transport code JMCT (J Monte Carlo Transport Code), which has being developed on the JCOGIN infrastructure. Besides, influences of the domain decomposition algorithms to tally variances are discussed. (authors)

Combinatorial geometry domain decomposition strategies for Monte Carlo simulations

International Nuclear Information System (INIS)

Li, G.; Zhang, B.; Deng, L.; Mo, Z.; Liu, Z.; Shangguan, D.; Ma, Y.; Li, S.; Hu, Z.

2013-01-01

Analysis and modeling of nuclear reactors can lead to memory overload for a single core processor when it comes to refined modeling. A method to solve this problem is called 'domain decomposition'. In the current work, domain decomposition algorithms for a combinatorial geometry Monte Carlo transport code are developed on the JCOGIN (J Combinatorial Geometry Monte Carlo transport INfrastructure). Tree-based decomposition and asynchronous communication of particle information between domains are described in the paper. Combination of domain decomposition and domain replication (particle parallelism) is demonstrated and compared with that of MERCURY code. A full-core reactor model is simulated to verify the domain decomposition algorithms using the Monte Carlo particle transport code JMCT (J Monte Carlo Transport Code), which has being developed on the JCOGIN infrastructure. Besides, influences of the domain decomposition algorithms to tally variances are discussed. (authors)

An analysis on the costs of Belo Monte hydroelectric power plant; Uma analise sobre os custos da hidreletrica Belo Monte

Energy Technology Data Exchange (ETDEWEB)

Silva, Marcos Vinicius Miranda da [Universidade de Sao Paulo (PIPGE/USP), SP (Brazil). Programa Interunidades de Pos-Graduacao em Energia], e-mail: energiapara@yahoo.com.br

2008-07-01

The Belo Monte hydropower plant's low generation cost is among the arguments used by Centrais Eletricas do Norte do Brazil (ELETRONORTE), a Brazilian state electric utility, to make possible its construction. This paper shows that the generation cost presented by ELETROBRAS is very low in relation to the world pattern of cost and probably unrealistic. It also shows that the generation cost cannot be used separately to determine the Belo Monte dam's economic feasibility. There is the need to include other costs, such as: socio environmental degradation and control, financial compensation for using the hydraulic resources, transmission and thermal backup stations, beyond, evidently, generation cost for assuring the credibility of the Belo Monte hydropower plant's economic analysis. (author)

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

Science.gov (United States)

Umari, P; Marzari, Nicola

2009-09-07

We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.

Monte Carlo method applied to medical physics

International Nuclear Information System (INIS)

Oliveira, C.; Goncalves, I.F.; Chaves, A.; Lopes, M.C.; Teixeira, N.; Matos, B.; Goncalves, I.C.; Ramalho, A.; Salgado, J.

2000-01-01

The main application of the Monte Carlo method to medical physics is dose calculation. This paper shows some results of two dose calculation studies and two other different applications: optimisation of neutron field for Boron Neutron Capture Therapy and optimization of a filter for a beam tube for several purposes. The time necessary for Monte Carlo calculations - the highest boundary for its intensive utilisation - is being over-passed with faster and cheaper computers. (author)

A radiating shock evaluated using Implicit Monte Carlo Diffusion

International Nuclear Information System (INIS)

Cleveland, M.; Gentile, N.

2013-01-01

Implicit Monte Carlo [1] (IMC) has been shown to be very expensive when used to evaluate a radiation field in opaque media. Implicit Monte Carlo Diffusion (IMD) [2], which evaluates a spatial discretized diffusion equation using a Monte Carlo algorithm, can be used to reduce the cost of evaluating the radiation field in opaque media [2]. This work couples IMD to the hydrodynamics equations to evaluate opaque diffusive radiating shocks. The Lowrie semi-analytic diffusive radiating shock benchmark[a] is used to verify our implementation of the coupled system of equations. (authors)