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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Low-dose high-resolution $\mathrm{TOF}$-$\mathrm{PET}$ using ionization-activated multi-state low-$\mathrm{Z}$ detector media

We propose PET scanners using low atomic number media that undergo a persistent local change of state along the paths of the Compton recoil electrons. Measurement of the individual scattering locations and angles, deposited energies, and recoil electron directions allows using the kinematical constraints of the 2-body Compton scattering process to perform a statistical time-ordering of the scatterings, with a high probability of precisely identifying where the gamma first interacted in the detector. In these cases the Line-of-Response is measured with high resolution, determined by the underlying physics processes and not the detector segmentation. There are multiple such media that act through different mechanisms. As an example in which the change of state is quantum-mechanical through a change in molecular configuration, rather than thermodynamic, as in a bubble chamber, we present simulations of a two-state photoswitchable organic dye, a ‘Switchillator’, that is activated to a fluorescent-capable state by the ionization of the recoil electrons. The activated state is persistent, and can be optically excited multiple times to image individual activated molecules. Energy resolution is provided by counting the activated molecules. Location along the LOR is implemented by large-area time-of-flight MCP-PMT photodetectors with single photon time resolution in the tens of ps and sub-mm spatial resolution. Simulations indicate a large reduction of dose.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Fuel-Coolant Interaction Results for High Energy In-Pile LWR Fuels Experiments

Fuel-coolant interaction (FCI) has long been a subject of interest in severe-accident reactor safety applications. Significant chemical interaction also frequently results at the high temperature associated with these events in a water environment. Historical rapid, high energy transient irradiation test results are reviewed for experiments performed in transient experimental reactors in Idaho. Though such events are not credible for any deployed nuclear reactor technology, the pressure waves produced by FCI on surrounding containment structures are of importance to advanced light water reactor designs and for transient experiment design considerations. A brief introduction to steam explosion and related studies is provided in the context of these experiments. Extensive reactivity initiated accident testing programs were carried out in the Transient REActor Test (TREAT) facility, the Special Power Excursion Reactor Test (SPERT) facility, and the Power Burst Facility (PBF) from the 1960’s through the late 1970’s. A variety of fuel forms including waterlogged rods were tested in capsules containing water coolant at standard temperature pressure. A few tests were performed at high pressure and temperature in the water loop of PBF. In many of these experiments, energy deposition was high enough to greatly exceed melting temperatures of the fuel, resulting in some fraction of the fuel being dispersed into the coolant. A purpose of many of these tests was to determine the nuclear-to-mechanical energy conversion ratio as well as the extent of metal-water reaction. Relevant data collected from these tests included transient energy deposition, pressure response of the coolant, water column velocity, total hydrogen generation, and resulting particle size distributions and particle characterization. In this paper, the mechanical configuration of each experiment facility is reviewed and discussed relative to the measured responses. The empirical results for source pressure and extent of metal-water reaction are presented in the context of the experimental conditions. The results of these experiments provide a unique understanding for behavior of fuel under severe accident conditions in a reactor environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Feasibility Studies on a Hexagonal-Lattice Core for a World-Class Cold Neutron Source

Cold neutrons have kinetic energies less than 5 meV and wavelengths greater than 4 Α. They can be transported over tens of meters through super-reflecting neutron guides with minimal losses. Cold neutrons are used to investigate the structure of larger molecular systems such as biological materials, polymers and aggregates, due to their preferential interaction with light elements and general ignorance towards heavy ones. Intense beams of cold neutrons are obtained from slowing down a source of thermal energy neutrons - which may be from either a research reactor or spallation neutron source - through some cryogenic moderator such as liquid hydrogen or deuterium. The present reactor at the NIST Center for Neutron Research (NCNR) - NBSR - is such a cold neutron source (CNS) facility which provides cold neutron beams for over 2,000 scientists performing various experiments annually. Feasibility studies on a replacement reactor for the NBSR are underway at NCNR with the primary purpose of optimized cold neutron production. Low enriched uranium (LEU) fuel is required for the new reactor to conform to nuclear non-proliferation agreements. The low thermal power rate of 20 MW is taken as a priority with a fuel cycle length designated as 30 days. A horizontal split compact core with a large D{sub 2}O reflector tank is currently proposed and studied, with the expectation of achieving much better cold neutron performance than the present NIST reactor (NBSR). A preliminary core design has been completed using MCNP6 modeling and simulation. The physics performance characteristics of the proposed new core indicate that the new design is competitive with the most notable existing advanced cold neutron sources. In previous studies, only rectangular shaped fuel elements were considered because they have similar external dimensions as the NBSR fuel elements. However, from a compact core standpoint, a square lattice is not the most effective geometry for a tight configuration. Moreover, the previous studies also showed that the square lattice of the fuel elements left little room to accommodate vertical insertion blade-type control elements. As a result, all control blades had to reside in the D{sub 2}O reflector, which made the design cumbersome (in that case the control blades must penetrate the reflector tank) and neutronically uneconomical. In this summary, a preliminary feasibility study on a hexagonal core lattice is performed to render an alternative geometry for the new reactor (HEX core) to provide sufficient space for the control elements. The identical LEU fuel (U{sub 3}Si{sub 2}/Al) with U-235 enrichment 19.75% is used in the new design. The maximum thermal power and fuel management scheme remain the same as the previous investigations (three 30-day cycled batches for each batch of three fuel elements). The horizontal split compact core concept is also applied in the hexagonal lattice core design, with the objective of creating maximum thermal flux traps between the split core halves. A detailed description of the model for the hexagonal lattice core is presented in the following section. The HEX core design achieves a number of successes over the previous split-core design. Given that much of the motivation of this work was based on implementation of control blades into a concept which lacked them, it is notable that neutron economy was well-preserved in the process of achieving conservatively effective reactivity control; start-up k{sub eff} was in fact increased by 0.23% and peak thermal flux increased by ∼25%. A useful metric in determining the efficacy of resources towards creating an environment for the production of cold neutrons - dubbed the 'quality factor' (QF) - is the ratio of peak thermal neutron flux in a system to the total thermal power produced. Because HEX core's objectives are very focused in comparison to existing research reactors, it is fitting to pursue a design which out-performs all others in terms of some specific performance metric, namely this QF term. While HFIR remains the greatest cold neutron source in the world, it does so through use of HEU fuel (which will be replaced with LEU in the near future), and suffers a greater level of fast neutron contamination that is expected from the HEX design. The new core design achieves these successes due to the hexagonal lattice fuel arrangement, a 13.5% reduction in cladding mass, and a 13.1% reduction in fuel element volume. In spite of a 5.5% reduction in fuel mass, no compromises in reactor performance were noted. Provided the favorable characteristics shown of the control blade design, refueling intervals longer than the prescribed 30 days may be considered. It can be speculated that with these quantitative benefits, the overall capital and continuous costs of the HEX core design will be less than the previously proposed split-core concept.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

A new-old approach to composite scalars with chiral fermion constituents

We develop a dynamical, Lorentz invariant theory of composite scalars in configuration space consisting of chiral fermions, interacting by the perturbative exchange of a massive “gluon” of coupling g 0 and mass M 0 2 (the coloron model). The formalism is inspired by, but goes beyond, old ideas of Yukawa and the Nambu-Jona-Lasinio (NJL) model. It yields a non-pointlike internal wave-function of the bound state, ϕ ( r ) , which satisfies a Schrödinger-Klein-Gordon (SKG) equation with eigenvalue μ 2 . For super-critical coupling, g 0 2 > g 0 c 2 , we have μ 2 < 0 leading to spontaneous symmetry breaking. The binding of chiral fermions is semiclassical, not loop-level as in NJL. The mass scale is determined by the interaction as in NJL. We mainly focus on the short-distance, large M 0 2 limit, yielding an NJL pointlike interaction, but the bound state internal wave-function, ϕ ( r → ) , remains spatially extended and dilutes ϕ ( 0 ) . This leads to power-law suppression of the induced Yukawa and quartic couplings and requires radically less fine-tuning of a hierarchy than does the NJL model. We include a discussion of loop corrections of the theory. A realistic top condensation model appears possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Optimizing Geant4 Hadronic Models

Geant4, the leading detector simulation toolkit used in high energy physics, employs a set of physics models to simulate interactions of particles with matter across a wide range of energies. These models, especially the hadronic ones, rely largely on directly measured cross-sections and inclusive characteristics, and use physically motivated parameters. However, they generally aim to cover a broad range of possible simulation tasks and may not always be optimized for a particular process or a given material. The Geant4 collaboration recently made many parameters of the models accessible via a configuration interface. This opens a possibility to fit simulated distributions to the thin target experimental datasets and extract optimal values of the model parameters and the associated uncertainties. Such efforts are currently undertaken by the Geant4 collaboration with the goal of offering alternative sets of model parameters, also known as "tunes", for certain applications. The effort should subsequently lead to more accurate estimates of the systematic errors in physics measurements given the detector simulation role in performing the physics measurements. Results of the study are presented to illustrate how Geant4 model parameters can be optimized through applying fitting techniques, to improve the agreement between the Geant4 and the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Nonstationary oscillation of gyrotron backward wave oscillators with cylindrical interaction structure

The nonstationary oscillation of the gyrotron backward wave oscillator (gyro-BWO) with cylindrical interaction structure was studied utilizing both steady-state analyses and time-dependent simulations. Comparisons of the numerical results reveal that the gyro-BWO becomes nonstationary when the trailing field structure completely forms due to the dephasing energetic electrons. The backward propagation of radiated waves with a lower resonant frequency from the trailing field structure interferes with the main internal feedback loop, thereby inducing the nonstationary oscillation of the gyro-BWO. The nonstationary gyro-BWO exhibits the same spectral pattern of modulated oscillations with a constant frequency separation between the central frequency and sidebands throughout the whole system. The frequency separation is found to be scaled with the square root of the maximum field amplitude, thus further demonstrating that the nonstationary oscillation of the gyro-BWO is associated with the beam-wave resonance detuning.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Thermal neutron detection using alkali halide scintillators with Li-6 and pulse shape discrimination

An ideal 3 He detector replacement for the near- to medium-term future will use materials that are easy to produce and well understood, while maintaining thermal neutron detection efficiency and gamma rejection close to the 3 He standard. Toward this end, we investigated the use of standard alkali halide scintillators interfaced with 6 Li and read out with photomultiplier tubes (PMTs). Thermal neutrons are captured on 6 Li with high efficiency, emitting high-energy and triton ( 3 H) reaction products. These particles deposit energy in the scintillator, providing a thermal neutron signal; discrimination against gamma interactions is possible via pulse shape discrimination (PSD), since heavy particles produce faster pulses in alkali halide crystals. We constructed and tested two classes of detectors based on this concept. In one case 6 Li is used as a dopant in polycrystalline NaI; in the other case a thin Li foil is used as a conversion layer. In the configurations studied here, these systems are sensitive to both gamma and neutron radiation, with discrimination between the two and good energy resolution for gamma spectroscopy. We present results from our investigations, including measurements of the neutron efficiency and gamma rejection for the two detector types. We also show a comparison with Cs 2 LiYCl 6 :Ce (CLYC), which is emerging as the standard scintillator for simultaneous gamma and thermal neutron detection, and also allows PSD. We conclude that 6 Li foil with CsI scintillating crystals has near-term promise as a thermal neutron detector in applications previously dominated by 3 He detectors. The other approach, 6 Li-doped alkali halides, has some potential, but require more work to understand material properties and improve fabrication processes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

NMIS with Imaging and Gamma Ray Spectrometry for Pu, HEU, HE and Other Materials

The Nuclear Material Identification System (NMIS) has been under development at ORNL and the National Nuclear Security Administration (NNSA) Y-12 National Security Complex since 1984. In the mid-1990s, what is now the US Department of Energy (DOE) Office of Nuclear Verification (ONV) realized that it was a useful technology for future arms control treaty applications and supported further development of the system. In 2004, fast-neutron imaging was incorporated into the system. In 2007, the ONV decided to develop a fieldable version of the system, designated as FNMIS, for potential use in future treaties. The FNMIS is being developed to be compatible with the eventual incorporation of gamma-ray spectrometry and an information barrier. This report addresses how and what attributes could be determined by the FNMIS system with gamma-ray spectrometry. The NMIS is a time-dependent coincidence system that incorporates tomographic imaging (including mapping of the fission sites) and gamma-ray spectrometry. It utilizes a small, lightweight (30 lb), portable deuterium-tritium (DT) neutron (14.1 MeV) generator (4 x 10 7 neutrons/second) for active interrogation and can also perform passive interrogation. A high-purity germanium (HPGe) gamma-ray detector with multichannel analysis can be utilized in conjunction with the source for active interrogation or passively. The system uses proton recoil scintillators: 32 small 2.5 x 2.5 x 10.2-cm-thick plastic scintillators for imaging and at least two 2 x 2 arrays of 27 x 27 x 10-cm-thick plastic scintillators that detect induced fission radiation. The DT generator contains an alpha detector that time and directionally tags a fan beam of some of the neutrons emitted and subdivides it into pixels. A fast (1 GHz) time correlation processor measures the time-dependent coincidence among all detectors in the system. A computer-controlled scanner moves the small detectors and the source appropriately for scanning a target object for imaging. The system is based on detection of transmitted 14.1 MeV neutrons, fission neutrons, and gamma rays from spontaneous, inherent source fission of the target, fission neutrons and gamma rays induced by the external DT source, gamma rays from natural emissions of uranium and plutonium, and induced gamma-ray emission by the interaction of the 14.1 MeV neutrons from the DT source. The NMIS can and has been used with a time-tagged californium spontaneous fission source. It has also been used with pulsed interrogation sources such as LINACs, DT, and deuterium-deuterium (DD) sources. This system is uniquely suited for detection of shielded highly enriched uranium (HEU), plutonium, and other special nuclear materials and detection of high explosives (HE) and chemical agents. The NMIS will be adapted to utilize a trusted processor that incorporates information barrier and authentication techniques using open software and then be useful in some international applications for materials whose characteristics may be classified. The proposed information barrier version of the NMIS system would consist of detectors and cables, the red (classified side) computer system, which processes the data, and the black (unclassified side) computer, which handles the computer interface. The system could use the 'IB wrapper' concept proposed by Los Alamos National Laboratory and the software integrity (digital signatures) system proposed by Sandia. Since it is based entirely on commercially available components, the entire system, including NMIS data acquisition boards, can be built with commercial off-the-shelf components. This system is being developed into a fieldable system (FNMIS) for potential arms control treaties by the ONV. The system will be modularly constructed with the RF shielded modules connected to the processor by appropriate control and signal cable in metal conduit. The FNMIS is presently being designed for eventual incorporation of gamma-ray spectrometry and an information barrier to protect classified information. The system hardware and software can be configured to obtain the following: plutonium presence, plutonium mass, Pu-240/239 ratio, plutonium geometry, plutonium metal vs non-metallic (absence of metal), time (age) since processing for plutonium (or last purification), uranium presence, uranium mass, uranium enrichment, uranium geometry, uranium metal vs non-metallic compound (absence of metal), beryllium presence and mass, tritium and deuterium gas bottle presence, HE, and chemical weapons. A matrix of the quantities determined, the method of determination, whether active (external neutron source) or passive, and the measurement equipment involved is given in the Tables 1-4. Some of these attributes can be obtained by multiple data analysis methods. The gamma-ray spectrometry methods for HEU, plutonium, and HE have been developed by other laboratories, are well known, and will be incorporated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Theoretical study of the Δ + + - Δ - configuration in the deuteron using an antiproton beam

We study the manifestation of the Δ ++ – Δ – component of the deuteron wave function in the exclusive reaction p¯d → π – π – Δ ++ . Due to the large binding energy the internal motion in the Δ – Δ system is relativistic. We take this into account within the light-cone (LC) wave function formalism and, indeed, found large differences between calculations based on the LC and nonrelativistic (NR) wave functions. Here, we demonstrate that the consistent LC treatment of the Δ – Δ system plays the key role in the separation of the signal and background. Within the LC approach, the characteristic shape of the momentum distribution of the Δ – Δ bound system predicted by the meson-exchange model is well visible on the background of usual annihilations at beam momenta between 10 and 15 GeV/c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Chirality-related interactions and a mirror symmetry violation in handed nano structures

Hindering of inversion transitions and a violation of mirror symmetry of the right- and left-handed configurations of diazabizyclooctane (dabco, N{sub 2}C{sub 6}H{sub 12}) enantiomers has been studied with low-temperature adiabatic calorimetry. The dabco molecules were sandwiched in a high-porous layered structure of a metal organic framework (MOF) compound. We show from the data of low-temperature adiabatic calorimetry and {sup 1}H NMR spin relaxation method that hindering of inversion transitions of dabco molecules cannot be associated with the influence of the intracrystalline self-consistent molecular field as a continuously monitoring environment within the quantum Zeno effect. In addition, lack of another manifestation of this effect associated with the collisional suppression of the inversion transitions in MOF samples impregnated by helium has been shown. These results lead to the conclusion that chiral polarization is related to the fundamental effect of parity nonconservation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A cylindrical quadrupole ion trap in combination with an electrospray ion source for gas-phase luminescence and absorption spectroscopy

A relatively simple setup for collection and detection of light emitted from isolated photo-excited molecular ions has been constructed. It benefits from a high collection efficiency of photons, which is accomplished by using a cylindrical ion trap where one end-cap electrode is a mesh grid combined with an aspheric condenser lens. The geometry permits nearly 10% of the emitted light to be collected and, after transmission losses, approximately 5% to be delivered to the entrance of a grating spectrometer equipped with a detector array. The high collection efficiency enables the use of pulsed tunable lasers with low repetition rates (e.g., 20 Hz) instead of continuous wave (cw) lasers or very high repetition rate (e.g., MHz) lasers that are typically used as light sources for gas-phase fluorescence experiments on molecular ions. A hole has been drilled in the cylinder electrode so that a light pulse can interact with the ion cloud in the center of the trap. Simulations indicate that these modifications to the trap do not significantly affect the storage capability and the overall shape of the ion cloud. The overlap between the ion cloud and the laser light is basically 100%, and experimentally >50% of negatively charged chromophore ions are routinely photodepleted. The performance of the setup is illustrated based on fluorescence spectra of several laser dyes, and the quality of these spectra is comparable to those reported by other groups. Finally, by replacing the optical system with a channeltron detector, we demonstrate that the setup can also be used for gas-phase action spectroscopy where either depletion or fragmentation is monitored to provide an indirect measurement on the absorption spectrum of the ion.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

A simplified DEM-CFD approach for pebble bed reactor simulations

In pebble bed reactors (PBR's), the pebble flow and the coolant flow are coupled with each other through coolant-pebble interactions. Approaches with different fidelities have been proposed to simulate similar phenomena. Coupled Discrete Element Method-Computational Fluid Dynamics (DEM-CFD) approaches are widely studied and applied in these problems due to its good balance between efficiency and accuracy. In this work, based on the symmetry of the PBR geometry, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without significant loss of accuracy. Pebble flow is simulated by a full 3-D DEM, while the coolant flow field is calculated with a 2-D CFD simulation by averaging variables along the annular direction in the cylindrical geometry. Results show that this simplification can greatly enhance the efficiency for cylindrical core, which enables further inclusion of other physics such as thermal and neutronic effect in the multi-physics simulations for PBR's. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Development of Platforms for Nuclear Science Experiments at the National Ignition Facility

When neutrons are produced in nuclear processes such as fission or fusion, they can interact with any surrounding materials, inducing radioactivity through neutron capture reactions. Neutron reactions are fundamental to many areas of nuclear science, including studies of nuclear reactors, determining the formation of matter in stars, nuclear forensics, medical radiotherapy, and assessing the safety of our nuclear stockpile. The National Ignition Facility (NIF) offers a unique opportunity to use the inertial confinement fusion platform to measure neutron reactions essential to national security or fundamental and applied science applications. A typical fusion experiment at NIF currently produces approximately 10 16 neutrons through the fusion of deuterium and tritium in a target capsule. Materials introduced into the NIF target chamber in close proximity to the capsule will undergo neutron reactions such as capture or fission, and the resultant reaction rates can be evaluated. While neutron reactions can be measured at other facilities, NIF offers unique advantages. The flux of neutrons produced (number of neutrons per square centimeter per second) is much higher than any other available neutron source due to both the small size of the NIF capsule (2-mm diameter before implosion) and the short time (roughly 100 ps) over which the neutrons are produced. This results in less target material required to perform a reaction-rate study (less than or equal to 10 16 atoms) as compared to traditional particle accelerators, which require targets that are approximately 1 mg or roughly 10 20 atoms. Also, the NIF neutron spectrum is peaked at thermonuclear (14 MeV) neutron energy, which means that nuclear reactions with nonthermal energy thresholds can be studied at NIF, whereas neutron energies at a nuclear reactor are generally insufficient for studying higher-energy neutron reactions. Several experimental configurations have been developed that enable the use of NIF fusion capsules as powerful neutron sources for nuclear reaction measurements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Entanglement and correlations in fast collective neutrino flavor oscillations

Collective neutrino oscillations play a crucial role in transporting lepton flavor in astrophysical settings like supernovae and neutron star binary merger remnants, which are characterized by large neutrino densities. In these settings, simulations in the mean-field approximation show that neutrino-neutrino interactions can overtake vacuum oscillations and give rise to fast collective flavor evolution on time-scales t ∝ μ –1 , with μ proportional to the local neutrino density. In this work, we study the full out-of-equilibrium flavor dynamics in simple multi-angle geometries displaying fast oscillations in the mean field linear stability analysis. Focusing on simple initial conditions, we analyze the production of pair correlations and entanglement in the complete many-body-dynamics as a function of the number N of neutrinos in the system, for up to thousands of neutrinos. Similarly to simpler geometries with only two neutrino beams, we identify three regimes: stable configurations with vanishing flavor oscillations, marginally unstable configurations with evolution occurring on long time scales τ ≈ µ –1 $\sqrt{N}$, and unstable configurations showing flavor evolution on short time scales τ ≈ μ –1 log(N). Here, we present evidence that these fast collective modes are generated by the same dynamical phase transition which leads to the slow bipolar oscillations, establishing a connection between these two phenomena and explaining the difference in their time scales. We conclude by discussing a semi-classical approximation which reproduces the entanglement entropy at short to medium time scales and can be potentially useful in situations with more complicated geometries where classical simulation methods starts to become inefficient.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Apparent Monte Carlo Source Convergence Problem with BWR Fuel Depleted with Partial Control Blade Insertion

Oak Ridge National Laboratory (ORNL) and the US Nuclear Regulatory Commission (NRC) have initiated a multiyear project to investigate application of burnup credit (BUC) to boiling-water reactor (BWR) fuel in storage and transportation casks and spent fuel pools (SFPs). Ideally, a single combination of all operating parameters including moderator density and axial burnup profiles, control blade exposure, and others can be identified to allow a simple, bounding approach to BWR BUC. One aspect of this investigation involves examining the effect of control blade insertion during operation on discharged assembly reactivity. In the course of these calculations, an apparent source convergence problem was discovered for fuel that has experienced partial blade insertion for the entire lifetime of the assembly. The source convergence problem appears not to impact k{sub eff}, but it manifests in predictions of the axial fission density profile. This phenomenon is of interest in identifying areas of concern with BWR BUC since it has not been studied as thoroughly as BUC for pressurized-water (PWR) reactor fuel. There may also be interest in this configuration for further study of a realistic source Monte Carlo convergence problem as opposed to some earlier manufactured source convergence problems through careful selection of initial conditions. This summary presents the depletion conditions used to generate the problem, a description of the models, a background based on well-behaved calculations, the identification of the problem, and attempts made to resolve the problem. Only a brief description of the depletion conditions and models is possible within the limited scope of this summary. Finally, conclusions are presented. This summary identifies a source convergence problem in the process of investigating BUC for BWR spent fuel. The depletion scenario which created the depleted fuel and burnable absorber compositions included a control blade inserted in the bottom 14 nodes throughout the entire depletion. This insertion is slightly over half the length of the assembly, and it appears to create two regions of nearly equal reactivity. As expected, one region is near the top of the assembly, and the other region is near the middle of the assembly. This node includes significant {sup 239}Pu generation as a result of rodded operation, but it is also the top node of the full lattice zone. While the calculated k{sub eff} values appear to be statistically equivalent, the axial neutron production profile varies significantly among independent simulations of the same model. A range of standard approaches has been used to attempt to resolve the source convergence problem and determine the true axial neutron production profile. This profile is of interest in cask criticality safety analysis because it influences the interaction among assemblies loaded in the cask. The forthcoming SCALE 6.2 release will include source convergence testing based on Shannon entropy, which may assist in identifying these types of problems in the future. It should be noted that this source convergence problem results from the depletion conditions and the final distribution of fissile and absorber material within the discharged fuel assembly. The results, while entirely generated within the SCALE code system, are representative of any Monte Carlo program attempting to calculate k{sub eff} for such a system. The most important conclusion of this work is that the BUC criticality safety community must be aware of the potential for this type of source convergence problem. Analysts must approach such partially rodded scenarios with caution and critically examine the results. Fortunately, it is extremely unlikely that BWR assemblies would experience the bladed operation necessary to create this particular source convergence problem. These results may also have some bearing on the analysis of PWR BUC for new plant designs such as AP1000 that incorporate significant rodded operations. In a broader context, the source convergence problem identified here could have been magnified if it had occurred in a Monte Carlo depletion simulation. It may be possible to identify this type of problem in a depletion calculation by comparing the apparently converged fluxes between steps to ensure that no oscillations or other serious shifts are occurring. The depletion calculations performed in this work were performed with a two-dimensional deterministic code and are therefore not subject to this problem. These results may also raise questions about the validity of 2D depletion models with extruded geometry in the 3D k{sub eff} calculation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

TOPAS: An innovative proton Monte Carlo platform for research and clinical applications

Purpose: While Monte Carlo particle transport has proven useful in many areas (treatment head design, dose calculation, shielding design, and imaging studies) and has been particularly important for proton therapy (due to the conformal dose distributions and a finite beam range in the patient), the available general purpose Monte Carlo codes in proton therapy have been overly complex for most clinical medical physicists. The learning process has large costs not only in time but also in reliability. To address this issue, we developed an innovative proton Monte Carlo platform and tested the tool in a variety of proton therapy applications. Methods: Our approach was to take one of the already-established general purpose Monte Carlo codes and wrap and extend it to create a specialized user-friendly tool for proton therapy. The resulting tool, TOol for PArticle Simulation (TOPAS), should make Monte Carlo simulation more readily available for research and clinical physicists. TOPAS can model a passive scattering or scanning beam treatment head, model a patient geometry based on computed tomography (CT) images, score dose, fluence, etc., save and restart a phase space, provides advanced graphics, and is fully four-dimensional (4D) to handle variations in beam delivery and patient geometry during treatment. A custom-designed TOPAS parameter control system was placed at the heart of the code to meet requirements for ease of use, reliability, and repeatability without sacrificing flexibility. Results: We built and tested the TOPAS code. We have shown that the TOPAS parameter system provides easy yet flexible control over all key simulation areas such as geometry setup, particle source setup, scoring setup, etc. Through design consistency, we have insured that user experience gained in configuring one component, scorer or filter applies equally well to configuring any other component, scorer or filter. We have incorporated key lessons from safety management, proactively removing possible sources of user error such as line-ordering mistakes. We have modeled proton therapy treatment examples including the UCSF eye treatment head, the MGH stereotactic alignment in radiosurgery treatment head and the MGH gantry treatment heads in passive scattering and scanning modes, and we have demonstrated dose calculation based on patient-specific CT data. Initial validation results show agreement with measured data and demonstrate the capabilities of TOPAS in simulating beam delivery in 3D and 4D. Conclusions: We have demonstrated TOPAS accuracy and usability in a variety of proton therapy setups. As we are preparing to make this tool freely available for researchers in medical physics, we anticipate widespread use of this tool in the growing proton therapy community.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Towards a Predictive Thermodynamic Model of Oxidation States of Uranium Incorporated in Fe (hydr) oxides

The theoretical research in this project has been directed toward the interpretation of core-level spectroscopies for systems relevant to the project. For the initial efforts, the focus of our theoretical simulations has been the interpretation of laboratory and synchrotron X-Ray Photoemission Spectra, XPS. In more recent efforts, an increasing emphasis has been placed on developing transparent understandings of X-Ray Adsorption Spectra, XAS . For the XAS, the principal concern is for the near-edge features, either just below or just above, an ionization limit or edge, which are described as Near-Edge X-Ray Adsorption Fine Structure, NEXAFS. In particular, a priority has involved the analysis and interpretation of XPS and NEXAFS spectra, especially of Fe and U systems, as measured by our PNNL collaborators. The overall objective of our theoretical studies is to establish connections between features of the spectra and their origin in the electronic structure of the materials. The efforts for the analysis of XPS have been reviewed in a paper by the PI, C. J. Nelin, and E. S. Ilton from PNNL on “The interpretation of XPS spectra: Insights into materials properties”, Surf. Sci. Reports, 68, 273 (2013). Two materials properties of special interest have been the degree of ionicity and the character of the covalent bonding in a range of oxides formed with transition metal, lanthanide, and actinide cations. Since the systems treated have electrons in open shells, it has been necessary to determine the energetics and the character of the angular momentum coupling of the open shell electrons. In particular, we have established methods for the treatment of the “intermediate coupling” which arises when the system is between the limit of Russell-Saunders multiplets, and the limit of j-j coupling where the spin-orbit splittings of single electrons dominate. A recent paper by the PI, and M. J. Sassi, and K. M. Rosso, (both at PNNL) “Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy”, J. Elec. Spectros. and Related Phenom., 200, 174 (2015) describes our first application of these methods. As well as applications to problems and materials of direct interest for our PNNL colleagues, we have pursued applications of fundamental theoretical significance for the analysis and interpretation of XPS and XAS spectra. These studies are important for the development of the fields of core-level spectroscopies as well as to advance our capabilities for applications of interest to our PNNL colleagues. An excellent example is our study of the surface core-level shifts, SCLS, for the surface and bulk atoms of an oxide that provides a new approach to understanding how the surface electronic of oxides differs from that in the bulk of the material. This work has the potential to lead to a new key to understanding the reactivity of oxide surfaces. Our theoretical studies use cluster models with finite numbers of atoms to describe the properties of condensed phases and crystals. This approach has allowed us to focus on the local atomistic, chemical interactions. For these clusters, we obtain orbitals and spinors through the solution of the Hartree-Fock, HF, and the fully relativistic Dirac HF equations. These orbitals are used to form configuration mixing wavefunctions which treat the many-body effects responsible for the open shell angular momentum coupling and for the satellites of the core-level spectra. Our efforts have been in two complementary directions. As well as the applications described above, we have placed major emphasis on the enhancement and extension of our theoretical and computational capabilities so that we can treat complex systems with a greater range of many-body effects. Noteworthy accomplishments in terms of method development and enhancement have included: (1) An improvement in our treatment of the large matrices that must be handled when many-body effects are treated. (2) Improvements and extensions of our capabilities for the calculation of the intensities of XPS and XAS transitions. And (3) ongoing development of flexible programs for the visualization of the theoretical spectra so that they can be compared with experiment. Our efforts on applications and methodology for these and related topics will continue under a sub-contract to PNNL.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗