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At least 649 records · Page 36

Describing the Influence of Ball-milling on the Amorphization of Flubendazole Using the PDF and RMC Methods with X-ray Powder Diffraction Data

Flubendazole (FBZ) is a poorly water-soluble drug, and different methodologies have been proposed to improve its oral bioavailability. Obtaining the amorphous drug phase is an alternative to improve its water solubility. Several techniques for drug amorphization, such as spray drying, lyophilization, melt quenching, solvent-evaporation, and ball milling, can yield various types of structural disorder and possibly render variations in physicochemical properties. Herein, we focus on evaluating the influence of the ball-milling process on the amorphization of FBZ. The characterization of the average global and local structures before, during, and after the milling process is described by sequential Rietveld refinements, pair distribution function analysis, and the Reverse Monte Carlo method. In conclusion, we show that preserving the local structure (nearest molecules) can be responsible for avoiding the fast structure recrystallization commonly observed when using the solvent-evaporation process for the studied drug.

60 APPLIED LIFE SCIENCES↗

Neutron flux measurement using activated radioactive isotopes at the Baksan underground scintillation telescope

Preliminary results of a neutron background measurement at the Baksan underground scintillation telescope (BUST) are presented. The external planes of the BUST are fully covered with standard scintillation detectors shielding the internal planes and suppressing thus background events due to cosmogenic and local radioactivity. The shielded internal planes were used as target for the neutron flux registration. The experimental method is based on the delayed coincidences between signals from any of the BUST counters. It is assumed that the first signal is due to inelastic interaction of a neutron with the organic scintillator, while the second signal comes from the decay of an unstable radioactive isotope formed when the fast neutron interacts with the {sup 12}C nuclei. Using the Monte-Carlo method (GEANT4) we also simulated propagation of neutrons through a layer of scintillator. The experimentally found muon induced neutron flux is j =1.3{sup +0.7}{sub -0.3} ×10{sup -10}cm{sup -2}s{sup -1} for neutron energies E ≥ 22MeV, which is in a qualitative agreement with similar measurements of other underground laboratories as well as with predictions of the GEANT4.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The Model of Decomposition of a Fe–Cu Alloy with Concentration-Depending Interatomic Interactions

The thermodynamics and kinetics of decomposition of a Fe–Cu alloy are investigated in the context of a simple ab initio parameterization model taking into account the concentration dependence of the magnetic contribution to the free energy. It is shown that taking into account a difference between the short-range and long-range magnetic orders near the Curie temperature is very important for calculating the solubility of copper in iron. The solubility of copper in bcc iron and the stability limit of a homogeneous state (physical spinodal) are evaluated via the kinetic Monte Carlo method. The impact of structural defects (dislocations and grain boundaries) on these curves, as well as on the kinetic time–temperature—transformation (TTT) diagram, is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optical and Kinetic Characteristics of an Atmospheric Pressure Pulsed Discharge in Helium with Iron Vapor

The emission spectrum of a near-cathode plasma of a pulsed discharge in atmospheric pressure helium reveals spectral lines of electrode material. Numerical simulation of the kinetics by the Monte Carlo method shows that starting with a fraction of percent, the addition of iron atoms to helium strongly affect the ionization-drift characteristics of electrons in gas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Online quantitative analysis of multispectral images of human body tissues

A method is developed for online monitoring of structural and morphological parameters of biological tissues (haemoglobin concentration, degree of blood oxygenation, average diameter of capillaries and the parameter characterising the average size of tissue scatterers), which involves multispectral tissue imaging, image normalisation to one of its spectral layers and determination of unknown parameters based on their stable regression relation with the spectral characteristics of the normalised image. Regression is obtained by simulating numerically the diffuse reflectance spectrum of the tissue by the Monte Carlo method at a wide variation of model parameters. The correctness of the model calculations is confirmed by the good agreement with the experimental data. The error of the method is estimated under conditions of general variability of structural and morphological parameters of the tissue. The method developed is compared with the traditional methods of interpretation of multispectral images of biological tissues, based on the solution of the inverse problem for each pixel of the image in the approximation of different analytical models. (biomedical optics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

RECONSTRUCTING THE INITIAL DENSITY FIELD OF THE LOCAL UNIVERSE: METHODS AND TESTS WITH MOCK CATALOGS

Our research objective in this paper is to reconstruct an initial linear density field, which follows the multivariate Gaussian distribution with variances given by the linear power spectrum of the current cold dark matter model and evolves through gravitational instabilities to the present-day density field in the local universe. For this purpose, we develop a Hamiltonian Markov Chain Monte Carlo method to obtain the linear density field from a posterior probability function that consists of two components: a prior of a Gaussian density field with a given linear spectrum and a likelihood term that is given by the current density field. The present-day density field can be reconstructed from galaxy groups using the method developed in Wang et al. Using a realistic mock Sloan Digital Sky Survey DR7, obtained by populating dark matter halos in the Millennium simulation (MS) with galaxies, we show that our method can effectively and accurately recover both the amplitudes and phases of the initial, linear density field. To examine the accuracy of our method, we use N-body simulations to evolve these reconstructed initial conditions to the present day. The resimulated density field thus obtained accurately matches the original density field of the MS in the density range 0.3{approx}<{rho}/ {rho}-bar {approx}<20 without any significant bias. In particular, the Fourier phases of the resimulated density fields are tightly correlated with those of the original simulation down to a scale corresponding to a wavenumber of {approx}1 h Mpc{sup -1}, much smaller than the translinear scale, which corresponds to a wavenumber of {approx}0.15 h Mpc{sup -1}.

79 ASTRONOMY AND ASTROPHYSICS↗

The Underwater Spectrometric System Based on CZT Detector for Survey of the Bottom of MR Reactor Pool - 13461

The underwater spectrometer system for detection of irradiated nuclear fuel on the pool bottom of the reactor was elaborated. During the development process metrological studies of CdZnTe (CZT) detectors were conducted. These detectors are designed for spectrometric measurements in high radiation fields. A mathematical model based on the Monte Carlo method was created to evaluate the capability of such a system. A few experimental models were realized and the characteristics of the spectrometric system are represented. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Natural element method for radiative heat transfer in a semitransparent medium with irregular geometries

This paper develops a numerical solution to the radiative heat transfer problem coupled with conduction in an absorbing, emitting and isotropically scattering medium with the irregular geometries using the natural element method (NEM). The walls of the enclosures, having temperature and mixed boundary conditions, are considered to be opaque, diffuse as well as gray. The NEM as a meshless method is a new numerical scheme in the field of computational mechanics. Different from most of other meshless methods such as element-free Galerkin method or those based on radial basis functions, the shape functions used in NEM are constructed by the natural neighbor interpolations, which are strictly interpolant and the essential boundary conditions can be imposed directly. The natural element solutions in dealing with the coupled heat transfer problem for the mixed boundary conditions have been validated by comparison with those from Monte Carlo method (MCM) generated by the authors. For the validation of the NEM solution to radiative heat transfer in the semicircular medium with an inner circle, the results by NEM have been compared with those reported in the literatures. For pure radiative transfer, the upwind scheme is employed to overcome the oscillatory behavior of the solutions in some conditions. The steady state and transient heat transfer problem combined with radiation and conduction in the semicircular enclosure with an inner circle are studied. Effects of various parameters such as the extinction coefficient, the scattering albedo, the conduction–radiation parameter and the boundary emissivity are analyzed on the radiative and conductive heat fluxes and transient temperature distributions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ab initio study of electronic and magnetic properties in Ni-doped WS{sub 2} monolayer

The magnetic properties of Ni-doped WS{sub 2} monolayer are investigated using first-principles method. The results indicate that both one-Ni-doped and the nearest two-Ni-doped systems are magnetic. The p-d hybridization between the Ni atom and its neighboring S atoms results in the ferromagnetic interaction of the Ni-doped WS{sub 2} monolayer. The antiferromagnetic coupling is observed with increasing Ni-Ni distance which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method. Our studies show that the nearest two Ni-doped WS{sub 2} monolayers to be candidates for two-dimensional transition-metal nanosheets. Moreover, we discussed the differences in the formation energy between W-rich and S-rich conditions. Our results also predict that it would be easier to incorporate Ni atoms into a S-rich WS{sub 2} monolayer in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The feasibility of a regional CTDI{sub vol} to estimate organ dose from tube current modulated CT exams

Purpose: In AAPM Task Group 204, the size-specific dose estimate (SSDE) was developed by providing size adjustment factors which are applied to the Computed Tomography (CT) standardized dose metric, CTDI{sub vol}. However, that work focused on fixed tube current scans and did not specifically address tube current modulation (TCM) scans, which are currently the majority of clinical scans performed. The purpose of this study was to extend the SSDE concept to account for TCM by investigating the feasibility of using anatomic and organ specific regions of scanner output to improve accuracy of dose estimates. Methods: Thirty-nine adult abdomen/pelvis and 32 chest scans from clinically indicated CT exams acquired on a multidetector CT using TCM were obtained with Institutional Review Board approval for generating voxelized models. Along with image data, raw projection data were obtained to extract TCM functions for use in Monte Carlo simulations. Patient size was calculated using the effective diameter described in TG 204. In addition, the scanner-reported CTDI{sub vol} (CTDI{sub vol,global}) was obtained for each patient, which is based on the average tube current across the entire scan. For the abdomen/pelvis scans, liver, spleen, and kidneys were manually segmented from the patient datasets; for the chest scans, lungs and for female models only, glandular breast tissue were segmented. For each patient organ doses were estimated using Monte Carlo Methods. To investigate the utility of regional measures of scanner output, regional and organ anatomic boundaries were identified from image data and used to calculate regional and organ-specific average tube current values. From these regional and organ-specific averages, CTDI{sub vol} values, referred to as regional and organ-specific CTDI{sub vol}, were calculated for each patient. Using an approach similar to TG 204, all CTDI{sub vol} values were used to normalize simulated organ doses; and the ability of each normalized dose to correlate with patient size was investigated. Results: For all five organs, the correlations with patient size increased when organ doses were normalized by regional and organ-specific CTDI{sub vol} values. For example, when estimating dose to the liver, CTDI{sub vol,global} yielded a R{sup 2} value of 0.26, which improved to 0.77 and 0.86, when using the regional and organ-specific CTDI{sub vol} for abdomen and liver, respectively. For breast dose, the global CTDI{sub vol} yielded a R{sup 2} value of 0.08, which improved to 0.58 and 0.83, when using the regional and organ-specific CTDI{sub vol} for chest and breasts, respectively. The R{sup 2} values also increased once the thoracic models were separated for the analysis into females and males, indicating differences between genders in this region not explained by a simple measure of effective diameter. Conclusions: This work demonstrated the utility of regional and organ-specific CTDI{sub vol} as normalization factors when using TCM. It was demonstrated that CTDI{sub vol,global} is not an effective normalization factor in TCM exams where attenuation (and therefore tube current) varies considerably throughout the scan, such as abdomen/pelvis and even thorax. These exams can be more accurately assessed for dose using regional CTDI{sub vol} descriptors that account for local variations in scanner output present when TCM is employed.

60 APPLIED LIFE SCIENCES↗

Density of States and the Ground State Structure in the Ising Model on a Kagome Lattice with Consideration for Next-Nearest-Neighbor Interaction

Phase transitions and thermodynamic properties have been studied in the two-dimensional antiferromagnetic Ising model on a Kagome lattice by the Monte Carlo method with consideration for both nearest- and next-nearest-neighbor interaction. Using the histogram data analysis method, it has been shown that the studied model is characterized by a second-order phase transition. The temperature dependence of thermodynamic parameters has been revealed to exhibit abnormal behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Robust Localization of an Arbitrary Distribution of Radioactive Sources for Aerial Inspection - 18094

Radiation source detection has seen various applications in the past decade, ranging from the detection of dirty bombs in public places to scanning critical nuclear facilities for leakage or flaws, and in the autonomous inspection of nuclear sites. Despite the success in detecting single point sources, or a small number of spatially separated point sources, most of the existing algorithms fail to localize sources in complex scenarios with a large number of point sources or non-trivial distributions and bulk sources. Even in simpler environments, most existing algorithms are not scalable to larger regions and/or higher dimensional spaces. For effective autonomous inspection, we not only need to estimate the positions of the sources, but also the number, distribution and intensities of each of them. In this paper, we present a novel algorithm for the robust localization of an arbitrary distribution of radiation sources using multi-layer sequential Monte Carlo methods coupled with suitable clustering algorithms. We achieve near-perfect accuracy, in terms of F1-scores (> 0.95), while allowing the algorithm to scale, both to large regions in space, and to higher dimensional spaces (5 tested). (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Simulation study of a 'fission electron-collection' neutron detector

In this work, a 'fission electron-collection' neutron detector was studied using the Monte Carlo method. The detector consists of two metal electrodes mounted in a vacuum, named coated and collection electrodes, respectively. The first electrode is coated with triuranium octoxide. The detector uses the 'fission electron-collection' technique, which does not need an intermediate material but directly collects electrons from the coating. Such a detector can realize a flat energy response and a fast time response, both of which are important in the fluence measurement of pulsed neutron sources. In this paper, the physical processes of detection are presented, as well as Monte Carlo simulation studies using the Geant4 toolkit. From the results, the sensitivity of the detector is approximately 1.5 x 10{sup -21} [C/(n/cm{sup 2})], and the FWHM of response function is 2.5 nanoseconds. Additionally, the characterization of escaping electrons is also presented, and the sensitivity of the detector is determined for various coating thicknesses. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Magnetic properties of two-dimensional nanodots: Ground state and phase transition

We study the effect of perpendicular single-ion anisotropy, −As{sub z}{sup 2}, on the ground-state structure and finite-temperature properties of a two-dimensional magnetic nanodot in presence of a dipolar interaction of strength D. By a simulated annealing Monte Carlo method, we show that in the ground state a vortex core perpendicular to the nanodot plane emerges already in the range of moderate anisotropy values above a certain threshold level. In the giant-anisotropy regime the vortex structure is superseded by a stripe domain structure with stripes of alternate domains perpendicular to the surface of the sample. We have also observed an intermediate stage between the vortex and stripe structures, with satellite regions of tilted nonzero perpendicular magnetization around the core. At finite temperatures, at small A, we show by Monte Carlo simulations that there is a transition from the the in-plane vortex phase to the disordered phase characterized by a peak in the specific heat and the vanishing vortex order parameter. At stronger A, we observe a discontinuous transition with a large latent heat from the in-plane vortex phase to perpendicular stripe ordering phase before a total disordering at higher temperatures. In the regime of perpendicular stripe domains, namely with giant A, there is no phase transition at finite T: the stripe domains are progressively disordered with increasing T. Finite-size effects are shown and discussed.

36 MATERIALS SCIENCE↗

New particle pusher with hadronic interactions for modeling multimessenger emission from compact objects

We propose novel numerical schemes based on the Boris method in curved spacetime, incorporating both hadronic and radiative interactions for the first time. Once the proton has lost significant energy due to radiative and hadronic losses, and its gyroradius has decreased below typical scales on which the electromagnetic field varies, we apply a guiding center approximation (GCA). We fundamentally simulate collision processes either with a Monte-Carlo method or, where applicable, as a continuous energy loss, contingent on the local optical depth. To test our algorithm for the first time combining the effects of electromagnetic, gravitational, and radiation fields including hadronic interactions, we simulate highly relativistic protons traveling through various electromagnetic fields and proton backgrounds. We provide unit tests in various spatially dependent electromagnetic and gravitational fields and background photon and proton distributions, comparing the trajectory against analytic results. We propose that our method can be used to analyze hadronic interactions in black hole accretion disks, jets, and coronae to study the neutrino abundance from active galactic nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.

36 MATERIALS SCIENCE↗

Statistical mechanical models for dissociative adsorption of O{sub 2} on metal(100) surfaces with blocking, steering, and funneling

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O{sub 2} at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime where analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dosimetric study of surface applicators of HDR brachytherapy GammaMed Plus equipment

The cone type surface applicators used in HDR brachytherapy for treatment of small skin lesions are an alternative to be used with both electron beams and orthovoltage X-ray equipment. For a good treatment planning is necessary to know the dose distribution of these applicators, which can be obtained by experimental measurement and Monte Carlo simulation as well. In this study the dose distribution of surface applicators of 3 and 3.5 cm diameter, respectively of HDR brachytherapy GammaMed Plus equipment has been estimated using the Monte Carlo method, MCNP code. The applicators simulated were placed on the surface of a water phantom of 20 × 20 × 20 cm and the dose was calculated at depths from 0 to 3 cm with increments of 0.25 mm. The dose profiles obtained at depth show the expected gradients for surface therapy.

61 RADIATION PROTECTION AND DOSIMETRY↗