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DOE OSTI2019

Direct observation of imploded core heating via fast electrons with super-penetration scheme

Fast ignition (FI) is a promising approach for high-energy-gain inertial confinement fusion in the laboratory. To achieve ignition, the energy of a short-pulse laser is required to be delivered efficiently to the pre-compressed fuel core via a high-energy electron beam. Therefore, understanding the transport and energy deposition of this electron beam inside the pre-compressed core is the key for FI. Here we report on the direct observation of the electron beam transport and deposition in a compressed core through the stimulated Cu Kα emission in the super-penetration scheme. Simulations reproducing the experimental measurements indicate that, at the time of peak compression, about 1% of the short-pulse energy is coupled to a relatively low-density core with a radius of 70 μm. Analysis with the support of 2D particle-in-cell simulations uncovers the key factors improving this coupling efficiency. Our findings are of critical importance for optimizing FI experiments in a super-penetration scheme.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Tokamak level performance in the optimized stellarator Wendelstein 7-X with stable peaked density profiles

Progress towards achieving net gain from nuclear fusion is typically characterized by the triple product 𝑛⁢𝑇⁢𝜏. Although stellarators have several benefits for a reactor, such as the inherent steady-state capability and the lack of disruptions, the maximum achieved triple product has historically lagged behind that of tokamaks. In the large optimized stellarator Wendelstein 7-X, a triple product of (1.10 ± 0.15) × 10 20 m −3 ⁢ keVs has recently been achieved and held stable for 1.9 s. This marks an important step in stellarator core plasma performance and puts it in line with 𝐻-mode performance in similar sized tokamaks. The progress in Wendelstein 7-X performance is due to the suppression of ion-temperature-gradient turbulence by strong density gradients. In the record case, these are maintained by a fine balance of the core particle transport and central fueling using neutral beam injection. The duration of the scenario was limited in time only by technical restrictions of the neutral beam injectors and control of the divertor heat loads. This paper presents the result in the context of the leading magnetic confinement devices along with details of the scenario.

Bannmann, Sebastian [Max Planck Institute for Plas↗

DOE OSTI2024

Modeling Radionuclide Inventories in MSR Off-Gas Systems with Radiochemical Transport Analysis

Molten salt reactors (MSR) contain unique characteristics that may require enhancements to modeling tools to accurately predict phenomena. One characteristic that may be advantageous to leverage during normal operation is on-line processing of the circulating fuel salt, such as an off-gas system (OGS) to remove volatile fission products. Therefore, new modeling tools must be developed to integrate spatial resolution and chemistry effects into fuel depletion tools to be able to account for these non-core sources of radioactivity. Such types of radiochemical transport analysis tools were used to estimate the removal rates for 12 elements within a flow model of the Molten Salt Reactor Experiment (MSRE) by optimizing against legacy experimental data of the gas-borne (GB) percentages of 12 nuclides. The removal rates were used in a depletion model to calculate the FP inventory that enters the MSRE OGS. Calculations are in good agreement with the empirical GB percentages reported for the 12 nuclides, which validates the approach and verifies each tool’s treatment of the radiochemical flow effects. The OGS inventory is discussed in terms of the largest nuclide contributors to activity, dose consequence, decay heat, and elemental composition. Finally, insights from the study allow recommendations to be made for future code development activities.

Shahbazi, Shayan↗

DOE OSTI2015

Limited-memory adaptive snapshot selection for proper orthogonal decomposition

Reduced order models are useful for accelerating simulations in many-query contexts, such as optimization, uncertainty quantification, and sensitivity analysis. However, offline training of reduced order models can have prohibitively expensive memory and floating-point operation costs in high-performance computing applications, where memory per core is limited. To overcome this limitation for proper orthogonal decomposition, we propose a novel adaptive selection method for snapshots in time that limits offline training costs by selecting snapshots according an error control mechanism similar to that found in adaptive time-stepping ordinary differential equation solvers. The error estimator used in this work is related to theory bounding the approximation error in time of proper orthogonal decomposition-based reduced order models, and memory usage is minimized by computing the singular value decomposition using a single-pass incremental algorithm. Results for a viscous Burgers’ test problem demonstrate convergence in the limit as the algorithm error tolerances go to zero; in this limit, the full order model is recovered to within discretization error. The resulting method can be used on supercomputers to generate proper orthogonal decomposition-based reduced order models, or as a subroutine within hyperreduction algorithms that require taking snapshots in time, or within greedy algorithms for sampling parameter space.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Performance and properties of the first plasmas of Wendelstein 7-X

The optimized, superconducting stellarator Wendelstein 7-X went into operation and delivered first measurement data after 15 years of construction and one year commissioning. Errors in the magnet assembly were confirmend to be small. Plasma operation was started with 5 MW electron cyclotron resonance heating (ECRH) power and five inboard limiters. Core plasma values of ${{T}_{\text{e}}}>8$ keV, ${{T}_{\text{i}}}>2$ keV at line-integrated densities $n\approx 3\centerdot {{10}^{19}}~{{\text{m}}^{-2}}$ were achieved, exceeding the original expectations by about a factor of two. Indications for a core-electron-root were found. The energy confinement times are in line with the international stellarator scaling, despite unfavourable wall conditions, i.e. large areas of metal surfaces and particle sources from the limiter close to the plasma volume. Well controlled shorter hydrogen discharges at higher power (4 MW ECRH power for 1 s) and longer discharges at lower power (0.7 MW ECRH power for 6 s) could be routinely established after proper wall conditioning. Lastly, the fairly large set of diagnostic systems running in the end of the 10 weeks operation campaign provided first insights into expected and unexpected physics of optimized stellarators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Microwave-Assisted Synthesis of Cu@IrO 2 Core-Shell Nanowires for Low-Temperature Methane Conversion

A facile microwave-assisted synthesis was developed for the tunable fabrication of a novel Cu@IrO 2 core@shell nanowire motif. Experimental parameters, such as (i) reaction time, (ii) the method of addition of the Ir precursor, (iii) capping agent, (iv) reducing agent, as well as (v) the capping agent-to-reducing agent ratio, were subsequently optimized. The viability of other methods based on previously reported literature, such as refluxing, stirring, and physical sonication, was studied and compared with our optimized microwave-assisted protocol in creating our as-prepared materials. It should be noted that the magnitude of the IrO 2 shell could be tailored based on varying the Cu: Ir ratio coupled with judicious variations in the amounts of capping agent and reducing agent. Structural characterization techniques, such as XRD, XPS, and HRTEM (including HRTEM-EDS), were used to analyze our Cu@IrO 2 motifs. Specifically, the shell could be reliably tailored from sizes of 10 nm, 8 nm, 6 nm, and 3.5 nm with corresponding Cu: Ir ratios of 10:1, 15:1, 20:1, and 25:1, respectively. Moreover, the structural integrity of the motifs was probed and found to have been maintained after not only heat treatment but also the post-methane conversion process, indicative of an intrinsically high stability. Both components within the CuO-IrO 2 interface were able to activate methane at temperatures between 400 to 500 K with a reduction of the associated metal cations (Cu 2+ → Cu 1+ ; Ir 4+ → Ir 3+ ) and the deposition of CH x fragments on the surface, as clearly observed in the ambient-pressure XPS results. Thus, on the basis of their stability and chemical activity, these core-shell materials could be very useful for the catalytic conversion of methane into 'higher value" chemicals.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Gradient-based Optimization for Regression in the Functional Tensor-Train Format

We consider the task of low-multilinear-rank functional regression, i.e., learning a low-rank parametric representation of functions from scattered real-valued data. Our first contribution is the development and analysis of gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT) that yields improved accuracy over standard alternating least squares methods. The functional tensor-train uses the tensor-train (TT) representation of low-rank arrays as an ansatz for a class of low-multilinear-rank functions. The FT is represented by a set of matrix-valued functions that contain a set of univariate functions, and the regression task is to learn the parameters of these univariate functions. Our second contribution demonstrates that using nonlinearly parameterized univariate functions, e.g., symmetric kernels with moving centers, within each core can outperform the standard approach of using a linear expansion of basis functions. Our final contributions are new rank adaptation and group-sparsity regularization procedures to minimize overfitting. We use several benchmark problems to demonstrate at least an order of magnitude lower accuracy with gradient-based optimization methods than ALS in the low-sample number regime. We also demonstrate an order of magnitude reduction in accuracy on a test problem resulting from nonlinear parameterizations over linear parameterizations. Finally we compare regression performance with 22 other nonparametric and parametric regression methods on 10 real-world data sets. We achieve top-five accuracy for seven of the data sets and best accuracy for two of the data sets. These rankings are the best amongst parametric models and competetive with the best non-parametric methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Optimization of SAMtools sorting using OpenMP tasks

SAMtools is a widely-used genomics application for post-processing high-throughput sequence alignment data. Such sequence alignment data are commonly sorted to make downstream analysis more efficient. However, this sorting process itself can be computationally- and I/O-intensive: high-throughput sequence alignment files in the de facto standard binary alignment/map (BAM) format can be many gigabytes in size, and may need to be decompressed before sorting and compressed afterwards. As a result, BAM-file sorting can be a bottleneck in genomics workflows. Here, this paper describes a case study on the performance analysis and optimization of SAMtools for sorting large BAM files. OpenMP task parallelism and memory optimization techniques resulted in a speedup of 5.9X versus the upstream SAMtools 1.3.1 for an internal (in-memory) sort of 24.6 GiB of compressed BAM data (102.6 GiB uncompressed) with 32 processor cores, while a 1.98X speedup was achieved for an external (out-of-core) sort of a 271.4 GiB BAM file.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Hydration of alumina (Al 2 O 3 ) toward advancing aluminum particles for energy generation applications

Transforming metal particle combustion may require alteration of the metal oxide passivation shell surrounding the metal core. One approach for aluminum (Al) relies on the hydrated form of the metal oxide to incite surface reactions. Here, this study explores the conditions required for hydrating alumina (Al 2 O 3 ) particles and then extends those conditions toward hydration of the Al 2 O 3 passivation layer surrounding an Al core particle. By raising the pH of the water slurry to 11 and controlling temperature and time in slurry (i.e., aging), aluminum hydroxide Al(OH) 3 formation from Al 2 O 3 particles was optimized. The procedure was then extended to Al nanoparticles (nAl). Even though heating and extended aging time in slurry proved advantageous for Al 2 O 3 particles, these conditions were discarded for nAl particles because they favored formation of AlOOH, a less desirable hydrate. Through microscopy, spectroscopy, X-ray diffraction, and thermal analyses, results indicate that for a pH range of 11.26–11.56, the original Al 2 O 3 shell on Al particles transformed into Al(OH) 3 . Results indicate a feasible path forward towards producing new shell chemistries that may result in more directed energy from metal particle combustion.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Software for Sparse Tensor Decomposition on Emerging Computing Architectures

In this paper, we develop software for decomposing sparse tensors that is portable to and performant on a variety of multicore, manycore, and GPU computing architectures. The result is a single code whose performance matches optimized architecture-specific implementations. The key to a portable approach is to determine multiple levels of parallelism that can be mapped in different ways to different architectures, and we explain how to do this for the matricized tensor times Khatri--Rao product (MTTKRP), which is the key kernel in canonical polyadic tensor decomposition. Our implementation leverages the Kokkos framework, which enables a single code to achieve high performance across multiple architectures that differ in how they approach fine-grained parallelism. We also introduce a new construct for portable thread-local arrays, which we call compile-time polymorphic arrays. Not only are the specifics of our approaches and implementation interesting for tuning tensor computations, but they also provide a roadmap for developing other portable high-performance codes. As a last step in optimizing performance, we modify the MTTKRP algorithm itself to do a permuted traversal of tensor nonzeros to reduce atomic-write contention. Lastly, we test the performance of our implementation on 16- and 68-core Intel CPUs and the K80 and P100 NVIDIA GPUs, showing that we are competitive with state-of-the-art architecture-specific codes while having the advantage of being able to run on a variety of architectures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

The Hartree-Fock (HF) method in the quantum chemistry package GAMESS represents one of the most irregular algorithms in computation today. Major steps in the calculation are the irregular computation of electron repulsion integrals (ERIs) and the building of the Fock matrix. These are the central components of the main Self Consistent Field (SCF) loop, the key hotspot in Electronic Structure (ES) codes. By threading the MPI ranks in the official release of the GAMESS code, we not only speed up the main SCF loop (4x to 6x for large systems), but also achieve a significant (>2x) reduction in the overall memory footprint. These improvements are a direct consequence of memory access optimizations within the MPI ranks. We benchmark our implementation against the official release of the GAMESS code on the Intel R Xeon PhiTM supercomputer. Here, scaling numbers are reported on up to 7,680 cores on Intel Xeon Phi coprocessors.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Conceptual Spacer Design for the ATR GEN I Target for Pu-238 Production in the Advanced Test Reactor at Idaho National Laboratory

The initial target design used for Pu-238 production at Idaho National Laboratory was designed by Oak Ridge National Laboratory to optimize the production of Pu-238 in the High Flux Isotope Reactor (HFIR) and are referred to as HFIR GEN II targets. To take advantage of the Advanced Test Reactor’s (ATR) taller active core region a redesign of the HFIR GEN II targets was needed. It was proposed to stack two HFIR GEN II targets nose to nose about the core center line; however, this resulted in excessive neutron and photon heating in the pellets located in the center. This peak heating was not desirable so three alternative designs were investigated for the ATR GEN I targets. The python-based code, MCNP to ORIGEN2 in Python (MOPY), was used to calculate the heating rates after 40 days of irradiation to capture the effects of each configuration. The purpose of this paper is to document the details of these conceptual design calculations and comparisons for the ATR GEN I targets.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2019

Viability of Data Analytics to Ascertain Component Performance for Additive Manufacturing

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to produce multiple nuclear components to be assembled into a fully functional microreactor core. AM was selected as the main manufacturing technology for TCR because it has the potential to disrupt the nuclear industry on two fronts: (1) it enables the manufacturing of very complex geometries with optimized and tailored material properties for the intended use of the component, opening up new options for reactor designs, and (2) it allows for a better understanding of the manufacturing process through real-time in situ monitoring, data analytics, and artificial intelligence, which can lead to a streamlined qualification and certification process. Within TCR, the development and deployment of a digital platform aims at addressing the latter opportunity. As part of this effort, the collection of pedigree datasets is vital, should these data be generated before, during or after the manufacturing process. This report focuses on the development of data analytics tools enabling qualitative assessment of the manufacturing processes to automate the identification of flaws in in situ monitoring imagery and to correlate those flaws to the resulting mechanical testing data. Through examples, the report gives an overview of the data collected and presents a path forward for the digital platform.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

MoS 2 Nanoplatelets on Hybrid Core-Shell (HyCoS) AuPd NPs for Hybrid SERS Platform for Detection of R6G

In this work, a novel hybrid SERS platform incorporating hybrid core-shell (HyCoS) AuPd nanoparticles (NPs) and MoS 2 nanoplatelets has been successfully demonstrated for strong surface-enhanced Raman spectroscopy (SERS) enhancement of Rhodamine 6G (R6G). A significantly improved SERS signal of R6G is observed on the hybrid SERS platform by adapting both electromagnetic mechanism (EM) and chemical mechanism (CM) in a single platform. The EM enhancement originates from the unique plasmonic HyCoS AuPd NP template fabricated by the modified droplet epitaxy, which exhibits strong plasmon excitation of hotspots at the nanogaps of metallic NPs and abundant generation of electric fields by localized surface plasmon resonance (LSPR). Superior LSPR results from the coupling of distinctive AuPd core-shell NP and high-density background Au NPs. The CM enhancement is associated with the charge transfer from the MoS 2 nanoplatelets to the R6G. The direct contact via mixing approach with optimal mixing ratio can effectively facilitate the charges transfer to the HOMO and LUMO of R6G, leading to the orders of Raman signal amplification. The enhancement factor (EF) for the proposed hybrid platform reaches ~10 10 for R6G on the hybrid SERS platform.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Win-Win Regulatory Strategies in Idaho - 19241

During the course of any waste management or environmental remediation project, the earliest goals must include the creation and maintenance of mutual trust, respect, and cooperation with regulatory agencies and stakeholders. The heavy equipment and treatment systems remain idled until bounding characterization and risk analysis is complete, technical and functional requirements are identified, required controls and limits are established, and the proper permits and approvals are issued. Once a project receives approval to start up or break ground, the regulatory process has only just begun. Process modifications and improvements, as well as unexpected events, will continue to necessitate further reviews, discussions, and approvals. Building healthy professional relationships with the regulatory community and consistently meeting or exceeding their expectations, while operating within controls, is a cornerstone to jointly finding cost-effective solutions to complex issues, and streamlining the path to success. Navigating the optimal routes to compliance through the myriad regulatory waypoints is essential to avoiding schedule delays, staying within budget, and keeping clients continuously satisfied and delighted. Two complex case studies from the Idaho Cleanup Project Core will examine regulatory communication and integration strategies that have proven effective to date in obtaining timely approvals and maintaining compliance: (1) conducting Decontamination and Decommissioning as non-time critical removal actions (NTCRA) under CERCLA, and (2) preparing the integrated documentation necessary to obtain DOE, EPA, DEQ, and NRC approvals to close calcine storage units at the Idaho Nuclear Technology and Engineering Center (INTEC). (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Conceptual Spacer Design for the ATR GEN I Target for Pu-238 Production in the Advanced Test Reactor at Idaho National Laboratory

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2015

Numerical studies on the performance of a flow distributor in tank

Flow distributors are generally observed in several nuclear power plants. During core make-up tank (CMT) injection into the reactor, the condensation and thermal stratification are observed in the CMT, and rapid condensation disturbs the injection operation. To reduce the condensation phenomena in the tank, CMT was equipped with a flow distributor. The optimal design of the flow distributor is very important to ensure the structural integrity the CMT and its safe operation during certain transient or accident conditions. In the present study, we numerically investigated the performance of a flow distributor in tank with different shape factors such as the total number of holes, pitch-to-hole diameter ratios, diameter of the hole, and the area ratios. These data will contribute to a design of the flow distributor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

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↗