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DOE OSTI2011

Development of a Micromegas TPC for Low Energy Heavy Ions Measurement for Nuclear Fission and Astrophysics Applications

Time Projection Chambers are widely used since many years for tracking and identification of charged particles in high energy physics. We present a new R and D project to investigate the feasibility of a Micromegas TPC for low energy heavy ions detection. Two physics cases are relevant for this project. The first is the study of the nuclear fission of actinides by measuring the fission fragments properties (mass, nuclear charge, kinetic energy) that will be performed at different installations and in particular at the NFS facility to be built in the framework of the SPIRAL2 project in GANIL. The second physics case is the study of heavy ion reactions, like ({alpha},{gamma}), ({alpha},p), ({alpha},n) and all the inverse reactions in the energy range between 1.5 and 3 AMeV using both stable and radioactive beams. These reactions have a key role in p process in nuclear astrophysics to explain the synthesis of heavy proton-rich nuclei. Within the project, a large effort is devoted to Monte-Carlo simulations and a detailed benchmark of different simulation codes on the energy loss and range in gas of heavy ions at low energy has been performed. A new approach for simulating the ion charge state evolution in GEANT4 is also presented. Finally, preliminary results of an experimental test campaign on prototype are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

Enhancements in Continuous-Energy Monte Carlo Capabilities in SCALE

Monte Carlo tools in SCALE are commonly used in criticality safety calculations as well as sensitivity and uncertainty analysis, depletion, and criticality alarm system analyses. Recent improvements in the continuous-energy data generated by the AMPX code system and significant advancements in the continuous-energy treatment in the KENO Monte Carlo eigenvalue codes facilitate the use of SCALE Monte Carlo codes to model geometrically complex systems with enhanced solution fidelity. The addition of continuous-energy treatment to the SCALE Monaco code, which can be used with automatic variance reduction in the hybrid MAVRIC sequence, provides significant enhancements, especially for criticality alarm system modeling. This paper describes some of the advancements in continuous-energy Monte Carlo codes within the SCALE code system.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2010

Challenge problem and milestones for : Nuclear Energy Advanced Modeling and Simulation (NEAMS) waste Integrated Performance and Safety Codes (IPSC).

This report describes the specification of a challenge problem and associated challenge milestones for the Waste Integrated Performance and Safety Codes (IPSC) supporting the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The NEAMS challenge problems are designed to demonstrate proof of concept and progress towards IPSC goals. The goal of the Waste IPSC is to develop an integrated suite of modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robust verification, validation, and software quality requirements. To demonstrate proof of concept and progress towards these goals and requirements, a Waste IPSC challenge problem is specified that includes coupled thermal-hydrologic-chemical-mechanical (THCM) processes that describe (1) the degradation of a borosilicate glass waste form and the corresponding mobilization of radionuclides (i.e., the processes that produce the radionuclide source term), (2) the associated near-field physical and chemical environment for waste emplacement within a salt formation, and (3) radionuclide transport in the near field (i.e., through the engineered components - waste form, waste package, and backfill - and the immediately adjacent salt). The initial details of a set of challenge milestones that collectively comprise the full challenge problem are also specified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

SU-F-T-127: Charged Particle Transport in Condensed Media

Purpose: Provide quality interaction cross sections for charged particle Monte Carlo (MC) track structure codes and evaluate low energy electron transport in condensed media. Methods: MC methods and codes are often used to model or simulate charged particle radiation transport in matter. Detailed (or event-by-event) track structure simulations are of special interest for the modeling of the physical and chemical stages of radiation action with matter and the initial radiation damage to biological systems. They require reliable interaction cross sections of all radiation qualities considered (e.g., electrons, protons, alpha particles, light and heavy ions) with the target material under consideration, mainly in the condensed phase, including liquids and solids. Interaction cross sections are calculated using the dielectric formalism, a mixture of first principles, theoretical modeling and experimental information for bulk and surface transport and implemented into MC track structure codes. Secondary electron emission yields from amorphous solid water (ASW) and thin metal foils (copper and gold) after fast proton impact are simulated and measured experimentally. Results: After considering different transport models for bulk and surface transport and a careful modeling of the experimental geometry, simulated secondary electron emission yields follow the trends of experimental data well. Furthermore, yields for electron emissions below 50 eV are sensitive to differential elastic scattering cross sections. Conclusion: Low-energy electron transport in condensed media is still a challenge for detailed track structure simulation codes. Interaction cross-sections, transport models, and target geometry need to be considered adequately. The research was funded in part by NSF Major Research Instrumentation Program 2009, Award Number: 0923270 and by NIH/NCI R01 CA93351.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Improved MPACT energy deposition and explicit heat generation coupling with CTF

The CASL neutronics code MPACT assumes local energy deposition with equilibrium delayed energy for steady-state and transient calculations. These approximations limit the accurate representation of the heat generation in space and its variations over time, both of which are essential for power distribution and thermal–hydraulic coupling analyses. This paper presents an explicit energy deposition model considering the neutron and gamma heating of all regions and the time-dependent delayed energy. The MPACT/CTF interfaces are updated to transfer the explicit heat sources. The new model agrees well with MCNP for problems without thermal–hydraulic feedback. The MPACT/CTF coupled calculation for a hot-full-power quarter-core case using the new model exhibits a reduction of peak pin power by 2.3% and fuel centerline temperature by 17 K. The new model also shows a keff difference up to -100 pcm in depletion and a 30 K peak fuel temperature reduction in a reactivity-initiated-accident problem.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis

Reactive molecular dynamics (MD) simulation is a powerful research tool for describing chemical reactions. We eliminate the speed-limiting charge iteration in MD with a novel extended-Lagrangian scheme. The extended-Lagrangian reactive MD (XRMD) code drastically improves energy conservation while substantially reducing time-to-solution. Furthermore, we introduce a new polarizable charge equilibration (PQEq) model to accurately predict atomic charges and polarization. The XRMD code based on hybrid message passing+multithreading achieves a weak-scaling parallel efficiency of 0.977 on 786 432 IBM Blue Gene/Q cores for a 67.6 billion-atom system. The performance is portable to the second-generation Intel Xeon Phi, Knights Landing. Blue Gene/Q simulations for the computational synthesis of materials via novel exfoliation mechanisms for synthesizing atomically thin transition metal dichalcogenide layers will dominate nanomaterials science in this century.

Simulation, Modeling, Performance, and Visualizati↗

DOE OSTI2013

Outcomes of the 2013 GTO Workshop on Geothermal Code Comparison

Pacific Northwest National Laboratory (PNNL) is supporting the Department of Energy (DOE) Geothermal Technologies Office (GTO) in organizing and executing a model comparison activity. This project is directed at testing, diagnosing differences, and demonstrating modeling capabilities of a worldwide collection of numerical simulators for evaluating geothermal technologies. A key element of the project was the planning and implementation of a one-day project kickoff workshop, held February 14, 2013 in Palo Alto, CA. The primary goals of the workshop were to 1) introduce the project and its objectives to potential participating team members, and 2) develop an initial set of test problem descriptions for use in the execution stage. This report summarizes the outcomes of the workshop.

15 GEOTHERMAL ENERGY↗

DOE OSTI2016

EBR-II Static Neutronic Calculations by PHISICS / MCNP6 codes

The International Atomic Energy Agency (IAEA) launched a Coordinated Research Project (CRP) on the Shutdown Heat Removal Tests (SHRT) performed in the '80s at the Experimental fast Breeder Reactor EBR-II, USA. The scope of the CRP is to improve and validate the simulation tools for the study and the design of the liquid metal cooled fast reactors. Moreover, training of the next generation of fast reactor analysts is being also considered the other scope of the CRP. In this framework, a static neutronic model was developed, using state-of-the art neutron transport codes like SCALE/PHISICS (deterministic solution) and MCNP6 (stochastic solution). Comparison between both solutions is briefly illustrated in this summary.

Code Validation↗

DOE OSTI2016

EBR-II Static Neutronic Calculations by PHISICS / MCNP6 codes

The International Atomic Energy Agency (IAEA) launched a Coordinated Research Project (CRP) on the Shutdown Heat Removal Tests (SHRT) performed in the 80's at the Experimental fast Breeder Reactor EBR-II, USA. The scope of the CRP is to improve and validate the simulation tools for the study and the design of the liquid metal cooled fast reactors. Moreover, training of the next generation of fast reactor analysts is being also considered the other scope of the CRP. In this framework, a static neutronic model was developed, using state-of-the art neutron transport codes like SCALE/PHISICS (deterministic solution) and MCNP6 (stochastic solution). Preliminary criticality calculations have been performed using both models (deterministic and stochastic). Results show the good agreement between different models. It should also be noted that deterministic solution could still be further improved by implementing super-homogenization factors and by increasing the transport calculation order.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Multigroup Neutron Cross Section Generation for the SCEPTRE Code

Multigroup neutron cross sections were generated for the deterministic radiation transport code SCEPTRE. ENDF/B-VII.1 nuclear data files were downloaded from Los Alamos National Laboratory (LANL), processed with the LANL cross-section preparation code NJOY-2012, and post-processed to produce a SCEPTRE-formatted cross section file. A simple radiation transport problem was used to compare results calculated with MCNP, a continuous-energy radiation transport code from LANL, to results calculated with SCEPTRE using the NJOY-2012-produced multigroup cross sections. This problem was used to debug the python scripts used to post-process the NJOY-2012 output and to assess the accuracy of the multigroup cross sections. These comparisons demonstrate that the multigroup cross sections generated in this work are accurate for most elements but yielded inaccurate results for several common transition metals. This discrepancy appears to result from poor treatment of the resolved resonance region of the continuous-energy cross sections. Further work is recommended to investigate alternative methods to treat these resonances with NJOY-2012.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Lattice physics calculations using the embedded self-shielding method in polaris, Part II: Benchmark assessment

Polaris is a 2D multigroup lattice physics capability in the SCALE code system used for the analysis of light water reactor fuel designs. In this work, verification and validation results of Polaris in SCALE 6.2 are presented. The SCALE/KENO continuous-energy Monte Carlo code is used as a reference to compare the results of more than 2,000 combinations of pressurized water reactor and boiling water reactor lattice designs and state points. Radiochemical assay measurements were also used to assess the accuracy of depletion calculations. Results show that Polaris, with ENDF/B-VII.1 cross section library, produces accurate lattice physics data for core simulators.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

A study on the criticality safety for the direct disposal of used nuclear fuel in Japan: Application of burnup credit to the criticality safety evaluation for the disposal canister - 14049

Japan has recently started the technical development of the direct disposal of used nuclear fuel (UNF) to prepare various disposal options. Unlike the disposal of radioactive waste from UNF reprocessing, criticality safety is important here because of the presence of a certain amount of fissile nuclides in UNF. This paper provides an outline of the research to be addressed in this field and the relevant studies in Japan. It especially includes the first result of a criticality safety evaluation of a disposal canister model adopting burnup credit. In this evaluation, it was assumed that a steel disposal canister loaded with fuel assemblies was surrounded by a clay buffer material, and the fuel assemblies and the disposal canister were intact. Conditions representative of discharged pressurized-water reactor (PWR) fuel were applied in this study - initial U-235 enrichment of 4.5 wt% and burnup of 45 GWd/t. The isotopic composition of the burnt fuel was evaluated using SWAT3.1 code. In the depletion calculation, conservative parameters were applied within the typical PWR operation range. The effective neutron multiplication factor (k{sub eff}) was then calculated using a continuous-energy Monte Carlo code MVP-2.0, adopting the JENDL-4.0 nuclear data library. Uncertainty in k{sub eff} due to depletion calculation errors was evaluated using the correction factors of isotopic composition, which were obtained via multiple comparisons between the calculated and measured isotopic concentrations of irradiated fuels. In addition, the effects of axial burnup profile and horizontal burnup gradient on k{sub eff} were evaluated using the open burnup distribution database. The k{sub eff} including the uncertainties and conservatism was found to be below 0.95 for both actinide-only and actinide and fission product considerations when the fuel assemblies and the disposal canister were assumed to be intact. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Leading magnetic fusion energy science into the big-and-fast data lane

To crack the code of unlimited clean energy from magnetic fusion, researchers collaborate among numerous facilities that are scattered around the globe. Probing hot fusion plasmas with sophisticated diagnostics, they routinely generate fast streams of high-dimensional time-series data. We present the adaptation of a production code-base for a plasma diagnostic to the big-and-fast data lane. The new code-base is used to stream measurements, made in Korea, into a Top-15 computing facility in the US for remote analysis. We discuss software and design choices made for this new HPC-enabled scientific workflow.

Kube, Ralph↗

DOE OSTI2014

Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study

We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

density matrix↗

DOE OSTI2014

Effect of improved TLD dosimetry on the determination of dose rate constants for {sup 125}I and {sup 103}Pd brachytherapy seeds

Purpose: To more accurately account for the relative intrinsic energy dependence and relative absorbed-dose energy dependence of TLDs when used to measure dose rate constants (DRCs) for {sup 125}I and {sup 103}Pd brachytherapy seeds, to thereby establish revised “measured values” for all seeds and compare the revised values with Monte Carlo and consensus values. Methods: The relative absorbed-dose energy dependence, f{sup rel}, for TLDs and the phantom correction, P{sub phant}, are calculated for {sup 125}I and {sup 103}Pd seeds using the EGSnrc BrachyDose and DOSXYZnrc codes. The original energy dependence and phantom corrections applied to DRC measurements are replaced by calculated (f{sup rel}){sup −1} and P{sub phant} values for 24 different seed models. By comparing the modified measured DRCs to the MC values, an appropriate relative intrinsic energy dependence, k{sub bq}{sup rel}, is determined. The new P{sub phant} values and relative absorbed-dose sensitivities, S{sub AD}{sup rel}, calculated as the product of (f{sup rel}){sup −1} and (k{sub bq}{sup rel}){sup −1}, are used to individually revise the measured DRCs for comparison with Monte Carlo calculated values and TG-43U1 or TG-43U1S1 consensus values. Results: In general, f{sup rel} is sensitive to the energy spectra and models of the brachytherapy seeds. Values may vary up to 8.4% among {sup 125}I and {sup 103}Pd seed models and common TLD shapes. P{sub phant} values depend primarily on the isotope used. Deduced (k{sub bq}{sup rel}){sup −1} values are 1.074 ± 0.015 and 1.084 ± 0.026 for {sup 125}I and {sup 103}Pd seeds, respectively. For (1 mm){sup 3} chips, this implies an overall absorbed-dose sensitivity relative to {sup 60}Co or 6 MV calibrations of 1.51 ± 1% and 1.47 ± 2% for {sup 125}I and {sup 103}Pd seeds, respectively, as opposed to the widely used value of 1.41. Values of P{sub phant} calculated here have much lower statistical uncertainties than literature values, but systematic uncertainties from density and composition uncertainties are significant. Using these revised values with the literature’s DRC measurements, the average discrepancies between revised measured values and Monte Carlo values are 1.2% and 0.2% for {sup 125}I and {sup 103}Pd seeds, respectively, compared to average discrepancies for the original measured values of 4.8%. On average, the revised measured values are 4.3% and 5.9% lower than the original measured values for {sup 103}Pd and {sup 125}I seeds, respectively. The average of revised DRCs and Monte Carlo values is 3.8% and 2.8% lower for {sup 125}I and {sup 103}Pd seeds, respectively, than the consensus values in TG-43U1 or TG-43U1S1. Conclusions: This work shows that f{sup rel} is TLD shape and seed model dependent suggesting a need to update the generalized energy response dependence, i.e., relative absorbed-dose sensitivity, measured 25 years ago and applied often to DRC measurements of {sup 125}I and {sup 103}Pd brachytherapy seeds. The intrinsic energy dependence for LiF TLDs deduced here is consistent with previous dosimetry studies and emphasizes the need to revise the DRC consensus values reported by TG-43U1 or TG-43U1S1.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

Short Introduction to Relations Between Thermodynamic Quantities

Thermodynamic quantities, such as pressure and internal energy, and their derivatives, are used in many applications. Depending on application, a natural set of quantities related to one of four thermodynamic potentials are typically used. For example, hydro-codes use internal energy derived quantities and Equation of State work often uses Helmholtz free energy quantities. When performing work spanning over several fields, transformations between one set of quantities and another set of quantities are often needed. A short, but comprehensive, review of such transformations are given in this report.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

NJOY2016

NJOY2016 is used to convert evaluations in the Evaluated Nuclear Data Files (ENDF) format into forms useful for practical applications such as fission and fusion reactor analysis, criticality safety, radiation shielding, nuclear waste management, nuclear medicine procedures, and more. It begins with the generation of pointwise libraries, including reaction and resonance reconstruction, Doppler broadening, radiation heating and damage, thermal scattering data, unresolved resonance data, and gas production. It reviews the production of libraries for the continuous-energy Monte Carlo code MCNP, multigroup neutron, photon, and particle cross sections and matrices, and photon interaction data. Uncertainty information for ENDF data is processed, including the capability for calculating covariances of resonance data, angular distributions, energy distributions, and radioactive nuclide production. NJOY can prepare and process thermal scattering data evaluations into application libraries. It can also plot cross sections, angular distributions and secondary emission spectra.

Kahler III, A. C. (Skip)↗

DOE OSTI2016

NJOY2016

Kahler III, A. C. (Skip)↗