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DOE OSTI2016

The 2016 Edition of the IRPhEP Handbook

The International Reactor Physics Experiment Evaluation Project (IRPhEP) was established to preserve integral reactor physics experimental data, including separate or special effects data for nuclear energy and technology applications. Over the past several decades, numerous experiments have been performed worldwide to support reactor operations, measurements, design, and safety. These experiments represent a large investment of infrastructure, expertise, and cost, and are valuable resources of data for present and future research. These valuable assets provide the basis for recording, development, and validation of methods. If the experimental data are lost, the high cost to repeat many of these measurements may be prohibitive. The purpose of the IRPhEP is to provide an extensively peer-reviewed set of reactor physics-related integral data that can be used by reactor designers and safety analysts to validate the analytical tools used to design next-generation reactors and establish the safety basis for operation of those reactors. Contributors from around the world collaborate in the evaluation and review of selected benchmark experiments for inclusion in the International Handbook of Evaluated Reactor Physics Benchmark Experiments (IRPhEP Handbook). Further information regarding the IRPhEP, including highlighted reactor physics benchmark evaluations, can be found in the November and December 2014 editions of Nuclear Science and Engineering. Several new evaluations have been prepared for inclusion in the September 2016 edition of the IRPhEP Handbook. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

IRDFF-II: A New Neutron Metrology Library

High quality nuclear data is the most fundamental underpinning for all neutron metrology applications. This paper describes the release of version II of the International Reactor Dosimetry and Fusion File (IRDFF-II) that contains a consistent set of nuclear data for fission and fusion neutron metrology applications up to 60 MeV neutron energy. The library is intended to support: a) applications in research reactors; b) safety and regulatory applications in the nuclear power generation in commercial fission reactors; and c) material damage studies in support of the research and development of advanced fusion concepts. The paper describes the contents of the library, documents the thorough verification process used in its preparation, and provides an extensive set of validation data gathered from a wide range of neutron benchmark fields. The new IRDFF-II library includes 119 metrology reactions, four cover material reactions to support self-shielding corrections, five metrology metrics used by the dosimetry community, and cumulative fission products yields for seven fission products in three different neutron energy regions. In support of characterizing the measurement of the residual nuclei from the dosimetry reactions and the fission product decay modes, the present document lists the recommended decay data, particle emission energies and probabilities for 68 activation products. It also includes neutron spectral characterization data for 29 neutron benchmark fields for the validation of the library contents. Additional six reference fields were assessed (four from plutonium critical assemblies, two measured fields for thermal-neutron induced fission on 233U and 239Pu targets) but not used for validation due to systematic discrepancies in C/E reaction rate values or lack of reaction-rate experimental data. Another ten analytical functions are included that can be useful for calculating average cross sections, average energy, thermal spectrum average cross sections and resonance integrals. The IRDFF-II library and comprehensive documentation is available online at www-nds.iaea.org/IRDFF/. Evaluated cross sections can be compared with experimental data and other evaluations at www-nds.iaea.org/exfor/endf.htm. The new library is expected to become the international reference in neutron metrology for multiple applications.

IAEA IRDFF↗

DOE OSTI2020

Identifying Dense NiSe 2 /CoSe 2 Heterointerfaces Coupled with Surface High-Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe 2 /CoSe 2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni$^{2+}$ can be more easily activated than Co$^{2+}$) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions

Abstract In this computational study, we illustrate a method for computing phosphorescence and circularly polarized phosphorescence spectra of molecular systems, which takes into account vibronic effects including both Franck‐Condon and Herzberg‐Teller contributions. The singlet and triplet states involved in the phosphorescent emission are described within the harmonic approximation, and the method fully takes mode‐mixing effects into account when evaluating Franck‐Condon integrals. Spin‐orbit couplings, which are responsible for these otherwise forbidden phenomena, are accounted for by means of a relativistic two‐component time‐dependent density functional theory method. The model is applied to two types of chiral systems: camphorquinone, a rigid organic system that allows for an extensive benchmark, and some members of a class of iridium complexes. The merits and shortcomings of the methods are discussed, and some perspectives for future developments are offered.

Egidi, Franco↗

DOE OSTI2018

Positivity Limiters for Filtered Spectral Approximations of Linear Kinetic Transport Equations

We analyze the properties and compare the performance of several positivity limiters for spectral approximations with respect to the angular variable of linear transport equations. It is well-known that spectral methods suffer from the occurrence of (unphysical) negative spatial particle concentrations due to the fact that the underlying polynomial approximations are not always positive at the kinetic level. Positivity limiters address this defect by enforcing positivity of the polynomial approximation on a finite set of preselected points. With a proper PDE solver, they ensure positivity of the particle concentration at each step in a time integration scheme. We review several known positivity limiters proposed in other contexts and also introduce a modification for one of them. We give error estimates for the consistency of the positive approximations produced by these limiters and compare the theoretical estimates to numerical results. We then solve two benchmark problems with these limiters, make qualitative and quantitative observations about the solutions, and then compare the efficiency of the different limiters.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Spatially dependent embedded self-shielding method for nonuniform temperature distribution

The embedded self-shielding method (ESSM) is simple and robust, and applicable to any geometrical configuration to account for resonance self-shielding by performing fixed source transport calculations. ESSM is very similar to the subgroup method, which has been successful in the MPACT neutronics code developed by CASL. The subgroup method introduces errors in a least-squares fitting process that is used to generate subgroup quadrature sets and cannot be applied to thermal energy groups, as ESSM introduces error for spatially dependent self-shielded cross sections inside the fuel. This study focused on integrating the conventional ESSM with an improved Stoker-Weiss method to obtain spatially dependent resonance self-shielded cross sections for a nonuniform fuel temperature distribution. Here, the proposed method would serve as a substitute for the subgroup method in high fidelity simulations using CASL’s VERA. Benchmark results show that this new, spatially dependent ESSM (SDESSM) is an appropriate candidate to replace the subgroup method.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

DINO: Divergent node cloning for sustained redundancy in HPC

Complexity and scale of next generation HPC systems pose significant challenges in fault resilience methods such that contemporary checkpoint/restart (C/R) methods that address fail-stop behavior may be insufficient. Redundant computing has been proposed as an alternative at extreme scale. Triple redundancy has an advantage over C/R in that it can also detect silent data corruption (SDC) and then correct results via voting. However, current redundant computing approaches do not repair failed or corrupted replicas. Consequently, SDCs can no longer be detected after a replica failure since the system has been degraded to dual redundancy without voting capability. Hence, a job may have to be aborted if voting uncovers mismatching results between the remaining two replicas. And while replicas are logically equivalent, they may have divergent runtime states during job execution, which presents a challenge to simply creating new replicas dynamically. This problem is addressed by, DIvergent NOde cloning (DINO), a redundant execution environment that quickly recovers from hard failures. DINO consists of a novel node cloning service integrated into the MPI runtime system that solves the problem of consolidating divergent states among replicas on-the-fly. With DINO, after degradation to dual redundancy, a good replica can be quickly cloned so that triple redundancy is restored. We present experimental results over 9 NAS Parallel Benchmarks (NPB), Sweep3D and LULESH. Results confirm the applicability of the approach and the correctness of the recovery process and indicate that DINO can recover from failures nearly instantly. The cloning overhead depends on the process image size that needs to be transferred between source and destination of the clone operation and varies between 5.60 to 90.48 s. Here, simulation results with our model show that dual redundancy with DINO recovery always outperforms 2x and surpasses 3x redundancy on up to 1 million nodes. To the best of our knowledge, the design and implementation for repairing failed replicas in redundant MPI computing is unprecedented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Dispersive optical systems for scalable Raman driving of hyperfine qubits

Hyperfine atomic states are among the most promising candidates for qubit encoding in quantum information processing. In atomic systems, hyperfine transitions are typically driven through a two-photon Raman process by a laser field which is amplitude modulated at the hyperfine qubit frequency. Here we introduce a method for generating amplitude modulation by phase modulating a laser and reflecting it from a highly dispersive optical element known as a chirped Bragg grating. This approach is passively stable, offers high efficiency, and is compatible with high-power laser sources, enabling large Rabi frequencies and improved quantum coherence. We benchmark this approach by globally driving an array of approximately 300 neutral 87 Rb atomic qubits trapped in optical tweezers and obtain Rabi frequencies of 2 MHz with photon-scattering error rates of less than 2×10 -4 per π pulse. This robust approach can be directly integrated with local addressing optics in both neutral atom and trapped ion systems to facilitate high-fidelity single-qubit operations for quantum information processing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Acceleration of the IMplicit–EXplicit nonhydrostatic unified model of the atmosphere on manycore processors

We present the acceleration of an IMplicit-EXplicit (IMEX) nonhydrostatic atmospheric model on manycore processors such as graphic processing units (GPUs) and Intel's Many Integrated Core (MIC) architecture. IMEX time integration methods sidestep the constraint imposed by the Courant-Friedrichs-Lewy condition on explicit methods through corrective implicit solves within each time step. In this work, we implement and evaluate the performance of IMEX on manycore processors relative to explicit methods. Using 3D-IMEX at Courant number C = 15, we obtained a speedup of about 4x relative to an explicit time stepping method run with the maximum allowable C = 1. Moreover, the unconditional stability of IMEX with respect to the fast waves means the speedup can increase significantly with the Courant number as long as the accuracy of the resulting solution is acceptable. We show a speedup of 100x at C = 150 using 1D-IMEX to demonstrate this point. Several improvements on the IMEX procedure were necessary in order to outperform our results with explicit methods: (a) reducing the number of degrees of freedom of the IMEX formulation by forming the Schur complement, (b) formulating a horizontally explicit vertically implicit 1D-IMEX scheme that has a lower workload and better scalability than 3D-IMEX, (c) using high-order polynomial preconditioners to reduce the condition number of the resulting system, and (d) using a direct solver for the 1D-IMEX method by performing and storing LU factorizations once to obtain a constant cost for any Courant number. Without all of these improvements, explicit time integration methods turned out to be difficult to beat. We discuss in detail the IMEX infrastructure required for formulating and implementing efficient methods on manycore processors. Several parametric studies are conducted to demonstrate the gain from each of the abovementioned improvements. Lastly, we validate our results with standard benchmark problems in numerical weather prediction and evaluate the performance and scalability of the IMEX method using up to 4192 GPUs and 16 Knights Landing processors.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Biochemical Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels and Products: 2022 State of Technology and Future Research

The annual State of Technology (SOT) assessment is a key activity for biochemical platform research. It allows the impact of research progress (both directly achieved in-house at the National Renewable Energy Laboratory [NREL] and indirectly extrapolated from available public data) to be quantified in terms of economic improvements in the overall cellulosic biofuel production process for a particular conversion pathway. As such, initial benchmarks can be established for currently demonstrated performance and progress can be tracked toward out-year goals to ultimately demonstrate cost-competitive biofuel technology. Building upon efforts to progress NREL's biochemical platform R&D work toward ultimate 2030 goals to demonstrate less than $2.50/gallon gasoline equivalent (GGE) fuel selling prices, experimental and techno-economic analysis (TEA) activities have primarily focused on "advanced" biochemical processing strategies to fuels and coproducts, guided by TEA modeling to highlight key barriers and priorities toward achieving this goal across a number of potential bioconversion pathways. The purpose of the present effort is to benchmark the latest experimental developments for these pathways as quantified by modeled minimum fuel selling prices (MFSPs), as a measure of current status relative to those final targets. For this SOT, TEA models were run for two separate biological conversion pathways to fuels, based on available data for integrated biomass deconstruction and hydrolysate processing; namely carboxylic acids (primarily butyric acid) and diols (2,3-butanediol [BDO]), reflecting NREL's recently published 2018 biochemical design report focused on those two pathways. The models were run across two scenarios for lignin utilization, namely combustion and conversion to value-added coproducts.

09 BIOMASS FUELS↗

NASA NTRS1991

Cost studies for commercial fuselage crown designs

Studies were conducted to evaluate the cost and weight potential of advanced composite design concepts in the crown region of a commercial transport. Two designs from each of three design families were developed using an integrated design-build team. A range of design concepts and manufacturing processes were included to allow isolation and comparison of cost centers. Detailed manufacturing/assembly plans were developed as the basis for cost estimates. Each of the six designs was found to have advantages over the 1995 aluminum benchmark in cost and weight trade studies. Large quadrant panels and cobonded frames were found to save significant assembly labor costs. Comparisons of high- and intermediate-performance fiber systems were made for skin and stringer applications. Advanced tow placement was found to be an efficient process for skin lay up. Further analysis revealed attractive processes for stringers and frames. Optimized designs were informally developed for each design family, combining the most attractive concepts and processes within that family. A single optimized design was selected as the most promising, and the potential for further optimization was estimated. Technical issues and barriers were identified.

Walker, T. H.↗

NASA NTRS2017

Trade Study: Storing NASA HDF5/netCDF-4 Data in the Amazon Cloud and Retrieving Data Via Hyrax Server Data Server

This study explored three candidate architectures with different types of objects and access paths for serving NASA Earth Science HDF5 data via Hyrax running on Amazon Web Services (AWS). We studied the cost and performance for each architecture using several representative Use-Cases. The objectives of the study were: Conduct a trade study to identify one or more high performance integrated solutions for storing and retrieving NASA HDF5 and netCDF4 data in a cloud (web object store) environment. The target environment is Amazon Web Services (AWS) Simple Storage Service (S3). Conduct needed level of software development to properly evaluate solutions in the trade study and to obtain required benchmarking metrics for input into government decision of potential follow-on prototyping. Develop a cloud cost model for the preferred data storage solution (or solutions) that accounts for different granulation and aggregation schemes as well as cost and performance trades.We will describe the three architectures and the use cases along with performance results and recommendations for further work.

AWS cost↗

NASA NTRS2019

Cloud Giovanni: Reining in Costs and Improving Performance with Analytical Data Stores Using Scalable Serverless Architecture

Giovanni is the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure developed at NASA GES DISC which provides a simple and intuitive way to visualize, analyze, and access vast amounts of Earth science data. It receives large number of user requests each day for a variety of analysis and visualization services, which leads to the big data challenge of serving gradually increasing large data volumes with diverse statistical algorithms. We hereby propose a multi-dimensional accumulation method which provides fast and cost-efficient cloud analysis for diverse services including both area averaging and time averaging. This method involves the weighted volume integration over multiple variable dimensions (time and space), and is implemented in AWS using Athena providing serverless and highly scalable data analysis. Compared to the standard method, this approach dramatically reduced the computational time by order of magnitude with a minimal AWS cost incurred. For example, for a benchmark of 10-year area averaging over the 1x1 degree daily variable, the computational time was reduced from minutes to seconds, and the Athena cost is only $5 for 100,000 requests.

Zhang, Hailiang↗

DOE OSTI2015

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Development of SAM Code Capabilities for Safety Analysis of GCR Air-ingress Events

Air-ingress following a depressurized loss-of-forced-cooling (DLOFC) event is a challenging, multiphysics safety scenario for High-Temperature Gas-Cooled Reactors (HTGRs), involving coupled gas composition transport, buoyancy-driven flow redistribution, graphite oxidation, and structural heat-up. Despite its importance — air ingress is a key scenario identified in the PIRT process for the HTGRs — existing system-level safety codes have lacked the integrated capability to simulate the complete event sequence with high confidence. This report documents the development, validation, and demonstration of three new capabilities in the SAM code to address this gap: (1) a multi-component gas mixture flow model with binary diffusion to track the helium-air composition and its effect on system density and flow; (2) a 0-D graphite oxidation model based on the Roes correlation, including oxygen consumption and exothermic heat release; and (3) an isentropic critical flow model for accurate representation of primary system depressurization through a break. These capabilities are validated against two benchmark experiments. The NSTF heavy-gas ingress experiment validates the multi-component flow model: SAM correctly reproduces the rapid buoyancydriven flow stagnation and subsequent natural circulation recovery driven by composition-dependent density changes. The NACOK graphite oxidation experiment validates the oxidation model: SAM predicts a bottom-level graphite weight loss of 25%, in close agreement with the measured 24%, and reproduces the strong axial nonuniformity and block-geometry dependence of oxidation, at a level comparable to the SPECTRA and TINTE codes. The validated capabilities are then exercised together in an integrated, reactor-scale simulation of a DLOFC air-ingress transient in a simplified HTR-PM pebble-bed reactor. In a single calculation spanning approximately 8 days, SAM reproduces the complete accident sequence: rapid depressurization, densityand diffusion-driven air ingress over ˜15 hours, onset of buoyancy-driven natural circulation, exothermic graphite oxidation with a peak fuel temperature at ˜62 hours, and eventual passive cooldown. These results demonstrate that SAM now provides the nuclear community with a preliminarily validated, modern systemlevel tool for HTGR air-ingress safety analysis, filling a recognized capability gap. Future extensions to broaden species tracking, improve oxidation chemistry, and refine the reactor model are discussed.

Yang, Gang↗

DOE OSTI2023

Shutdown dose rate analysis with the Shift Monte Carlo radiation transport code and modular verification workflow

Calculation of the shutdown dose rate is crucial for safe fusion reactor operations. The Rigorous-two-step (R2S) method is a method that requires connected neutron transport, activation, and gamma transport. Shift has integrated variance reduction with a deterministic solver Denovo, supports multiple geometry formats, and is scalable. These features make it an attractive transport solver choice for an R2S workflow. An R2S workflow for the Shift Monte Carlo code is developed and compared to the existing Oak Ridge National Laboratory Shutdown Dose Rate Code Suite (ORCS) workflow. Also, a Python framework for integrating two R2S workflows is developed to mix and match each step in the R2S workflow for improved collaboration and verification experience. In this study, results show that the Shift-Denovo R2S workflow and the ORCS workflow calculate the shutdown dose rate of the ITER Shutdown Dose Rate benchmark problem with an average relative error of 2.285%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

High-throughput Single-Cell Proteomics and Transcriptomics from the Same Cells with a Nanoliter-Scale Spin-Transfer Approach

Single-cell multiomic platforms provide a comprehensive snapshot of cellular states and cell types by offering critical insights into the spatiotemporal regulation of biomolecular networks at a systems level, thereby defining the basis of multicellularity. Here, we introduce nanoSPINS, an advanced platform that enables high-throughput profiling and integrative analysis of the transcriptome and proteome from the same single cells using RNA sequencing and isobaric labeling LC-MS-based proteomics, respectively. NanoSPINS can efficiently transfer mRNA-containing droplets across two microarrays via a centrifugation-based approach, while proteins are retained on the initial platform. Benchmarking of nanoSPINS on two cell lines demonstrates its ability to generate global proteomic and transcriptomic profiles that align well with previously established methodologies/platforms. The incorporation of isobaric TMTpro labeling into this single-cell multiomics platform significantly enhances the throughput of single-cell proteomic analyses. Through the high-throughput quantification of the proteome and transcriptome, nanoSPINS not only facilitates the identification of molecular features at both mRNA and protein level but also provides larger sample sizes for improved statistical power in clustering and differential abundance. Given the broad applicability of single-cell multiomics in biological research and clinical settings, we believe nanoSPINS represents a powerful platform for the characterization of heterogeneous cell populations.

multi 'omics↗