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At least 127 records · Page 7

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.

36 MATERIALS SCIENCE↗

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evolution of fast reactor core spectra in changing a heavy liquid metal coolant by molten PB-208

In the paper neutron spectra of fast reactor cooled with lead-bismuth or lead-208 are given. It is shown that in changing the coolant from lead-bismuth to lead-208 the core neutron spectra of the fast reactor FR RBEC-M are hardening in whole by several percents when a little share of low energy neutrons (5 eV - 50 keV) is slightly increasing. The shift of spectra to higher energies permits to enhance the fuel fission while the increased share of low energy neutrons provides more effective conversion of uranium-238 into plutonium due to peculiarity of {sup 238}U neutron capture cross section. Good neutron and physical features of molten {sup 208}Pb permit to assume it as perspective coolant for fast reactors and accelerator driven systems. The one-group cross sections of neutron radiation capture, {sigma}(n,g), by {sup 208}Pb, {sup 238}U, {sup 99}Tc, mix of lead and bismuth, {sup nat}Pb-Bi, averaged over neutron spectra of the fast reactor RBEC-M are given. It is shown that one-group cross sections of neutron capture by material of the liquid metal coolant consisted from lead enriched with the stable lead isotope, {sup 208}Pb, are by 4-7 times smaller {sigma}(n,g) for the coolant {sup nat}Pb-Bi. The economy of neutrons in the core cooled with {sup 208}Pb can be used for reducing reactor's initial fuel load, increasing fuel breeding and transmutation of long lived fission products, for example {sup 99}Tc. Good neutron and physical features of lead enriched with {sup 208}Pb permit to consider it as a perspective low neutron absorbing coolant for fast reactors and accelerator driven systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Performance of Large Neutron Detectors Containing Lithium-Gadolinium-Borate Scintillator

This paper describes the development and testing of a neutron counter, spectrometer, and dosimeter that is compact, efficient, and accurate. A self-contained neutron detection instrument has wide applications in health physics, scientific research, and programs to detect, monitor, and control strategic nuclear materials (SNM). The 1.3 liter detector head for this instrument is a composite detector with an organic scintillator containing uniformly distributed {sup 6}Li{sub 6}{sup nat}Gd{sup 10}B{sub 3}O{sub 9}:Ce (LGB:Ce) microcrystals. The plastic scintillator acts to slow impinging neutrons and emits light proportional to the energy lost by the neutrons as they moderate in the detector body. Moderating neutrons that have slowed sufficiently capture in one of the Lithium-6, Boron-10, or Gadolinium-157 atoms in the LGB:Ce scintillator, which then releases the capture energy in a characteristic cerium emission pulse. The measured captured pulses indicate the presence of neutrons. When a scintillating fluor is present in the plastic, the light pulse resulting from the neutron moderating in the plastic is paired with the LGB:Ce capture pulse to identify the energy of the neutron. About 2% of the impinging neutrons lose all of their energy in a single collision with the detector. There is a linear relationship between the pulse areas of this group of neutrons and energy. The other 98% of neutrons have a wide range of collision histories within the detector body. When these neutrons are 'binned' into energy groups, each group contains a distribution of pulse areas. This data was used to assist in the unfolding of the neutron spectra. The unfolded spectra were then validated with known spectra, at both neutron emitting isotopes and fission/accelerator facilities. Having validated spectra, the dose equivalent and dose rate are determined by applying standard, regulatory damage coefficients to the measured neutron counts for each energy bin of the spectra. Testing at the Los Alamos Neutron Science Center (LANSCE), Edwards Accelerator Laboratory (EAL) at Ohio University and the Radiation Center at University of Massachusetts-Lowell has demonstrated that the instrument can measure neutrons and their spectra over the range between 0.8 MeV and 150 MeV with an uncertainty of only ± 8%. An independent test of the LGB:Ce neutron spectrometer was conducted by a US Defense Threat Reduction Agency (DTRA) team at the Idaho National Laboratory (INL). The results of this evaluation showed that the neutron spectrometer accurately identified bare radioactive isotopes by their spectra. Further, masking and shielding materials alter those spectra in predictable ways that permit an extrapolation from the observed spectra back to the identity of the isotopic spectrum. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Abstract Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Calculations of neutron flux spectra induced in the earth's atmosphere by galactic cosmic rays

Calculations have been carried out to determine the neutron flux induced in the earth's atmosphere by galactic protons and alpha particles at solar minimum for a geomagnetic latitude of 42 N. Neutron flux spectra were calculated using Monte Carlo and discrete ordinates methods, and various comparisons with experimental data are presented. The magnitude and shape of the calculated neutron-leakage spectrum at the particular latitude considered support the theory that the cosmic-ray-albedo-neutron-decay mechanism is the source of the protons and electrons trapped in the Van Allen belts.

Armstrong, T. W.↗

Calculations of neutron flux spectra induced in the earth's atmosphere by galactic cosmic rays.

Calculations have been carried out to determine the neutron flux induced in the earth's atmosphere by galactic protons and alpha particles at solar minimum for a geomagnetic latitude of 42 N. Neutron flux spectra in the energy range from about 10 to the minus 8th to about 100,000 MeV at various depths in the atmosphere were calculated by using Monte Carlo and discrete ordinates methods, and various comparisons with experimental data are presented. The magnitude and shape of the calculated neutron leakage spectrum at the particular latitude considered support the theory that the cosmic ray albedo neutron decay (Crand) mechanism is the source of the protons trapped in the inner radiation belt.

Armstrong, T. W.↗

Oscillation spectra of neutron stars with strong magnetic fields

The effects of strong frozen-in vertical magnetic fields on nonradial oscillation spectra in neutron stars are investigated theoretically, focusing on the surface layers near the polar cap of a cylindrically symmetric neutron-star model with shear-supporting crust and molten-crust oceans. The pulsation equations are derived; analytical estimates are obtained; and the results of numerical experiments are presented in tables and graphs. Significant modifications in the frequencies and displacements of the modes are found when a magnetic field is present: Alfven-like g modes (designated magneto-gravity), pseudotoroidal a modes with periods less than 100 ns for a 1-TG field, p-mode displacements almost totally parallel to the field, and a mode spectrum for periods of 100 microsec or more comprising only t, s, and p modes at 1 TG.

Carroll, B. W.↗

Lecture Notes on Criticality Safety Validation Using MCNP & Whisper

Training classes for nuclear criticality safety, MCNP documentation. The need for, and problems surrounding, validation of computer codes and data area considered first. Then some background for MCNP & Whisper is given--best practices for Monte Carlo criticality calculations, neutron spectra, S(α,β) thermal neutron scattering data, nuclear data sensitivities, covariance data, and correlation coefficients. Whisper is computational software designed to assist the nuclear criticality safety analyst with validation studies with the Monte Carlo radiation transport package MCNP. Whisper's methodology (benchmark selection – C k 's, weights; extreme value theory – bias, bias uncertainty; MOS for nuclear data uncertainty – GLLS) and usage are discussed.

42 ENGINEERING↗

A Comprehensive Radiological Characterization of the ACRR Facility

Radiation Protection (628) in conjunction with Nuclear Facility Operations (1381) completed a comprehensive radiological conditions characterization of the ACRR facility between August 2015 and January 2017 to better understand the radiological environment in and around the ACRR High-Bay. The overall goals of the characterization, as identified by 1381 and 628, were to determine potential dose to workers during routine reactor operations, areas of potential elevated dose in and around the ACRR High-Bay, the relationship between reactor power and dose during steady-state operations, and the dose per pulse for pulsed operations. To accomplish this, eight configurations were identified of interest for characterization based on increased dose potential for which field surveys were completed to include assessment of the neutron spectra for each, determination of neutron dose conversion factors (Neutron Codes) based on defined neutron spectra, mapped dose surveys for each configuration, as well as determination of the relationship between dose and reactor power level during steady-state reactor operations. Steady-state survey data was also used to calculate dose per pulse approximations during pulsed reactor operations.

61 RADIATION PROTECTION AND DOSIMETRY↗

A Model Study of Substrate Effect on the Neutron-Scattering Spectra of Ferromagnetic Ordered Graphene

Graphene as a possible new magnetic material has stimulated research interest for application in spintronic devices. Pristine graphene does not show magnetism due to equivalence of the two sub-lattices of carbon atoms. It is predicted that impurity effects, substrate-induced gap, and defects, are expected to produce in-equivalence in two carbon sub-lattices leading to magnetism. The spins on the same sub-lattices are found to exhibit ferromagnetic order and spins of different sub-lattices are found to exhibit anti-ferromagnetic order. We consider here impurity and substrate effects as the cause of generation of magnetism in graphene. We report here a microscopic tight-binding study of frequency-dependent neutron scattering spectra for ferromagnetic ordering in the graphene systems. The tight-binding Hamiltonian consists of electron hoppings upto third nearest neighbors and substrate and impurity effects in the presence of Coulomb interaction of electrons separately at two in-equivalent A and B sub-lattices of graphene. We calculate the two-particle electron Green’s functions by using Zubarev’s Green’s function technique. The frequency-dependent scattering intensity of the system is computed numerically. The spectra displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak appearing at substrate-induced gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of the Energy Spectra of 14-MeV Neutron Generators

The energy spectra of 14 MeV neutron generators of different types were measured using spectrometers with organic scintillators. Additional neutron peaks with energy less than 14 MeV, which are due to the neutrons produced in the ancillary reaction {sup 2}H + {sup 2}H = {sup 3}H + p, and neutrons generated in the material of the target blocks and the scintillation crystals of the spectrometers were identified in the neutron spectra of the generators. Specifically, a peak at 3.6 MeV was found in the resulting neutrons spectra; this peak is produced when carbon nuclei present in the scintillators of the spectrometers decay under the action of 14 MeV neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Super-resolution energy spectra from neutron direct-geometry spectrometers

Neutron direct-geometry time-of-flight chopper spectroscopy is instrumental in studying fundamental excitations of vibrational and/or magnetic origin. We report here that techniques in super-resolution optical imagery (which is in real-space) can be adapted to enhance resolution and reduce noise for a neutron spectroscopy (an instrument for mapping excitations in reciprocal space). The procedure to reconstruct super-resolution energy spectra of phonon density of states relies on a realization of multiframe registration, accurate determination of the energy-dependent point spread function, asymmetric nature of instrument resolution broadening, and iterative reconstructions. Applying these methods to phonon density of states data for a graphite sample demonstrates contrast enhancement, noise reduction, and ~5-fold improvement over nominal energy resolution. The data were collected at three different incident energies measured at the wide angular-range chopper spectrometer at the Spallation Neutron Source.

47 OTHER INSTRUMENTATION↗

Characterization of the neutron irradiation system for use in the Low-Dose-Rate Irradiation Facility at Sandia National Laboratories.

The objective of this work was to characterize the neutron irradiation system consisting of americium-241 beryllium (241AmBe) neutron sources placed in a polyethylene shielding for use at Sandia National Laboratories (SNL) Low Dose Rate Irradiation Facility (LDRIF). With a total activity of 0.3 TBq (9 Ci), the source consisted of three recycled 241AmBe sources of different activities that had been combined into a single source. The source in its polyethylene shielding will be used in neutron irradiation testing of components. The characterization of the source-shielding system was necessary to evaluate the radiation environment for future experiments. Characterization of the source was also necessary because the documentation for the three component sources and their relative alignment within the Special Form Capsule (SFC) was inadequate. The system consisting of the source and shielding was modeled using Monte Carlo N-Particle transport code (MCNP). The model was validated by benchmarking it against measurements using multiple techniques. To characterize the radiation fields over the full spatial geometry of the irradiation system, it was necessary to use a number of instruments of varying sensitivities. First, the computed photon radiography assisted in determining orientation of the component sources. With the capsule properly oriented inside the shielding, the neutron spectra were measured using a variety of techniques. A N-probe Microspec and a neutron Bubble Dosimeter Spectrometer (BDS) set were used to characterize the neutron spectra/field in several locations. In the third technique, neutron foil activation was used to ascertain the neutron spectra. A high purity germanium (HPGe) detector was used to characterize the photon spectrum. The experimentally measured spectra and the MCNP results compared well. Once the MCNP model was validated to an adequate level of confidence, parametric analyses was performed on the model to optimize for potential experimental configurations and neutron spectra for component irradiation. The final product of this work is a MCNP model validated by measurements, an overall understanding of neutron irradiation system including photon/neutron transport and effective dose rates throughout the system, and possible experimental configurations for future irradiation of components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

THE PRODUCTION OF LOW-ENERGY NEUTRONS IN SOLAR FLARES AND THE IMPORTANCE OF THEIR DETECTION IN THE INNER HELIOSPHERE

Neutron detectors on spacecraft in the inner heliosphere can observe the low-energy (<30 MeV) solar-flare neutrons that are not easily observable at Earth because they are lost to decay during transit. We present calculations of low-energy neutron production using a computer code incorporating updated neutron-production cross sections for the proton and {alpha}-particle reactions with heavier elements at all ion energies, especially at low energies (E{sub ion} < 10 MeV nucleon{sup -1}) most important for producing low-energy neutrons from these reactions. We calculate escaping-neutron spectra and neutron-capture line yields from ions propagating in a magnetic loop with various kinetic-energy spectra. This study provides the basis for planning inner-heliospheric missions having a low-energy neutron detector. The MESSENGER spacecraft orbiting Mercury has such a detector. We conclude that a full understanding of ion acceleration, transport, and interaction at the Sun requires observation of both neutrons and gamma rays with detectors of comparable sensitivity. We find that the neutron-capture line fluence at 1 AU is comparable to the 1-10 MeV neutron fluence at 0.5 AU, and therefore as effective for revealing low-energy ion acceleration. However, as the distance from the Sun to the neutron detector decreases, the tremendous increase of the low-energy neutron flux allows exploration of ion acceleration in weak flares not previously observable and may reveal acceleration at other sites not previously detected where low-energy neutrons could be the only high-energy signature of ion acceleration. Also, a measurement of the low-energy neutron spectrum will provide important information about the accelerated-ion spectrum that is not available from the capture line fluence measurement alone.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluated Cross Sections of Photoneutron Reactions on the Isotope {sup 116}Sn and Spectra of Neutrons Originating from These Reactions

With the aid of the results obtained by evaluating cross sections of partial photoneutron reactions on the isotope {sup 116}Sn and the energy spectra of neutrons originating from these reactions, the possible reasons for the well-known discrepancies between the results of different photonuclear experiments were studied on the basis of a combinedmodel of photonuclear reactions. On the basis of physical criteria of data reliability and an experimental–theoretical method for evaluating cross sections of partial reactions, it was found that these discrepancies were due to unreliably redistributing neutrons between (γ, 1n), (γ, 2n), and (γ, 3n) reactions because of nontrivial correlations between the experimentally measured energy of neutrons and their multiplicity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Accelerator measurement of the energy spectra of neutrons emitted in the interaction of 3-GeV protons with several elements

The application of time of flight techniques for determining the shapes of the energy spectra of neutrons between 20 and 400 MeV is discussed. The neutrons are emitted at 20, 34, and 90 degrees in the bombardment of targets by 3 GeV protons. The targets used are carbon, aluminum, cobalt, and platinum with cylindrical cross section. Targets being bombarded are located in the internal circulating beam of a particle accelerator.

Nalesnik, W. J.↗

Transport analysis of measured neutron leakage spectra from spheres as tests of evaluated high energy cross sections

Integral tests of evaluated ENDF/B high-energy cross sections have been made by comparing measured and calculated neutron leakage flux spectra from spheres of various materials. An Am-Be (alpha,n) source was used to provide fast neutrons at the center of the test spheres of Be, CH2, Pb, Nb, Mo, Ta, and W. The absolute leakage flux spectra were measured in the energy range 0.5 to 12 MeV using a calibrated NE213 liquid scintillator neutron spectrometer. Absolute calculations of the spectra were made using version 3 ENDF/B cross sections and an S sub n discrete ordinates multigroup transport code. Generally excellent agreement was obtained for Be, CH2, Pb, and Mo, and good agreement was observed for Nb although discrepancies were observed for some energy ranges. Poor comparative results, obtained for Ta and W, are attributed to unsatisfactory nonelastic cross sections. The experimental sphere leakage flux spectra are tabulated and serve as possible benchmarks for these elements against which reevaluated cross sections may be tested.

Bogart, D. D.↗