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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2015

Status Report on NEAMS System Analysis Module Development

Under the Reactor Product Line (RPL) of DOE-NE’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, an advanced SFR System Analysis Module (SAM) is being developed at Argonne National Laboratory. The goal of the SAM development is to provide fast-running, improved-fidelity, whole-plant transient analyses capabilities. SAM utilizes an object-oriented application framework MOOSE), and its underlying meshing and finite-element library libMesh, as well as linear and non-linear solvers PETSc, to leverage modern advanced software environments and numerical methods. It also incorporates advances in physical and empirical models and seeks closure models based on information from high-fidelity simulations and experiments. This report provides an update on the SAM development, and summarizes the activities performed in FY15 and the first quarter of FY16. The tasks include: (1) implement the support of 2nd-order finite elements in SAM components for improved accuracy and computational efficiency; (2) improve the conjugate heat transfer modeling and develop pseudo 3-D full-core reactor heat transfer capabilities; (3) perform verification and validation tests as well as demonstration simulations; (4) develop the coupling requirements for SAS4A/SASSYS-1 and SAM integration.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Proceedings of the 1998 International Computational Accelerator Physics Conference

The 1998 International Computational Accelerator Physics Conference, ICAP’98, was held September 14-18, 1998, at the Monterey Convention Center in Monterey, California. The meeting continued the tradition of four earlier Computational Accelerator Physics conferences, held in La Jolla, California (1988), Los Alamos, New Mexico (1990), Pleasanton, California (1993), and Williamsburg, Virginia (1996). ICAP’98 was organized by the Stanford Linear Accelerator Center (SLAC), Los Alamos National Laboratory (LANL), and the National Energy Research Scientific Computing Center (NERSC), and received support from the U.S. Department of Energy. The aim of this conference series is to discuss recent advances in Computational Accelerator Physics and their applications to solving important problems related to present and future accelerators. The ICAP’98 program included plenary sessions on modeling challenges in next-generation accelerators, state-of-the art methods in computational accelerator physics, and a view of what high-end computing would be like in the 21st century. There were also focused sessions on accelerator design and control, modeling high intensity beam phenomena, electromagnetic modeling, advanced algorithms, software environments and libraries, visualization and graphic interfaces, modeling advanced accelerator concepts, modeling the beam-beam interaction, computing wakefields, and combined particle/field simulations. In addition to these oral sessions there was a poster session and a vendor display. Prior to the start of the technical program, a half-day tutorial on High Performance Computing was hosted by NERSC. The ICAP series recognizes that computing and, in particular, advanced computing, is playing an increasingly important role in the successful design and development of major accelerator facilities, and in research and development leading to advances in accelerator technology. We expect that this new emphasis on high-end computing will continue in future ICAP conferences.

Ko, Kwok↗
DOE OSTI2021

Bayesian Monte-Carlo Evaluation Framework for Imperfect Nuclear Data [Slides]

BMC evaluation is a tool used to address imperfect data and models, non-linear models, and non-normal PDFs. ENDF-6 format does not allow non-normal parameter PDFs. Storing posterior sets allows for variance, covariance, skewness, etc. To better predict criticality, we should document non-normal parameter PDFs (i.e. asymmetric uncertainty) and consider non-linear sensitivity of $k_{\text{eff}}$ to resonance parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

ExaWind: Predictive Wind Energy Simulations

This presentation describes the ExaWind project and the team's progress in creating a suite of performance-portable codes designed for predictive simulations of wind farms on next-generation exascale-class supercomputers. Such simulations will require the resolution of scales spanning many orders of magnitude, from blade boundary layers to wind farm flow structures. In the U.S., the first exascale systems will be GPU accelerated, and different GPU manufacturers have been chosen for the different systems. At the heart of the ExaWind software is a hybrid-solver approach based on the codes Nalu-Wind and AMR-Wind, which are computational fluid dynamics solvers for the incompressible Navier-Stokes equations. Nalu-Wind is an unstructured-grid code used to resolve wind turbine geometry and blade boundary layers, whereas AMR-Wind is a structured-grid background solver for atmospheric turbulent flow and turbine wake propagation. The models are coupled with overset meshes and global linear systems are approximated through a loose-coupling algorithm. Results will include validation-quality high-fidelity simulations and strong/weak scaling results from the Summit supercomputer.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2022

Temperature‐Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal‐Organic Framework

Abstract The full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature‐dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Ab initio calculations have uncovered the underlying selective size‐exclusion separation mechanism.

Lin, Yuhan↗
DOE OSTI2022

Temperature–Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal–Organic Framework

The full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature-dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Furthermore, ab initio calculations have uncovered the underlying selective size-exclusion separation mechanism.

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

A Hartree-Fock Application Using UPC++ and the New DArray Library

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming models and runtime systems that are also efficient and scalable. Here, this paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. Finally, we analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. In addition we also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Investigations of Dual-Purpose Canister Direct Disposal Feasibility (FY14)

Results reported here continue to support the FY13 conclusion that direct disposal of DPCs is technically feasible, at least for some DPCs, and for some disposal concepts (geologic host media). Much of the work performed has reached a point where site-specific information would be needed for further resolution. Several activities in FY14 have focused on clay/shale media because of potential complications resulting from low thermal conductivity, limited temperature tolerance, and the need to construct hundreds of kilometers of emplacement drifts that will remain stable for at least 50 years. Technologies for rapid excavation and liner installation have significantly advanced in the past 20 years. Tunnel boring machines are the clear choice for large-scale excavation. The first TBM excavations, including some constructed in clay or shale media, are now approaching 50 years of service. Open-type TBMs are a good choice but the repository host formation would need to have sufficient compressive strength for the excavation face to be self-supporting. One way to improve the strength-stress relationship is to reduce the repository depth in soft formations (e.g., 300 m depth). The fastest construction appears to be possible using TBMs with a single-pass liner made of pre-fabricated concrete segments. Major projects have been constructed with prefabricated segmented liner systems, and with cast-in-place concrete liners. Cost comparisons show that differences in project management and financing may be larger cost factors than the choice of liner systems. Costs for large-scale excavation and construction in clay/shale media vary widely but can probably be limited to $10,000 per linear meter, which is similar to previous estimates for repository construction. Concepts for disposal of DPC-based waste packages in clay/shale media are associated with thermal management challenges because of the relatively low thermal conductivity and limited temperature tolerance. Peak temperature limits of 100°C or lower for clay-rich materials have been selected by some international programs, but a limit above 100°C could help to shorten the duration of surface decay storage and repository ventilation. The effects of locally higher peak temperatures on repository performance need to be evaluated (in addition to the effects at lower temperatures). This report describes a modeling approach that couples the TOUGH2 and FLAC3D codes to represent thermally driven THM processes, as a demonstration of the types of models needed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fermilab Accelerator Complex: Status and Improvement Plans

Fermilab carries out an extensive program of accelerator-based high-energy particle physics research, which relies on 8 GeV and 120 GeV proton accelerators. Routine operations with 700 kW, 120 GeV proton beam power on a neutrino target was achieved in 2017. There are plans to further increase the beam power to the 900 kW range. The next major upgrade of the Fermilab accelerator complex, the PIP-II project, is under development. Its goal is to deliver 1.2 MW of beam power on target at the start of the DUNE experiment in the middle of the next decade. PIP-II will replace the existing 40-year old 400 MeV normal-conducting Linac with a modern 800 MeV superconducting RF based linear accelerator. There are several concepts for future upgrades that will increase the beam power to >2.4 MW, after replacement of the existing 8 GeV Booster synchrotron. The Muon Campus provides 3.1 GeV polarized muons to the g-2 experiment and will provide 8 kW of 8 GeV protons to the Mu2e production target. The Fermilab Test Beam Facility provides a primary 120 GeV proton beam of moderate intensity, (1-300 kHz) and secondary particle beams of energies down to about 1 GeV, consisting of hadrons, muons and/or electrons/photons for detectors tests. In this article we discuss the current performance of the Fermilab accelerator complex, the upgrade plans for the next two decades, and the accelerator R&D program to address cost and performance risks for these upgrades.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Understanding the El Niño-like Oceanic Response in the Tropical Pacific to Global Warming

The enhanced central and eastern Pacific SST warming and the associated ocean processes under global warming are investigated using the ocean component of the Community Earth System Model (CESM), Parallel Ocean Program version 2 (POP2). The tropical SST warming pattern in the coupled CESM can be faithfully reproduced by the POP2 forced with surface fluxes computed using the aerodynamic bulk formula. By prescribing the wind stress and/or wind speed through the bulk formula, the effects of wind stress change and/or the wind-evaporation-SST (WES) feedback are isolated and their linearity is evaluated in this ocean-alone setting. Result shows that, although the weakening of the equatorial easterlies contributes positively to the El Niño-like SST warming, 80% of which can be simulated by the POP2 without considering the effects of wind change in both mechanical and thermodynamic fluxes. This result points to the importance of the air-sea thermal interaction and the relative feebleness of the ocean dynamical process in the El Niño-like equatorial Pacific SST response to global warming. On the other hand, the wind stress change is found to play a dominant role in the oceanic response in the tropical Pacific, accounting for most of the changes in the equatorial ocean current system and thermal structures, including the weakening of the surface westward currents, the enhancement of the near-surface stratification and the shoaling of the equatorial thermocline. Interestingly, greenhouse gas warming in the absence of wind stress change and WES feedback also contributes substantially to the changes at the subsurface equatorial Pacific. Further, this warming impact can be largely replicated by an idealized ocean experiment forced by a uniform surface heat flux, whereby, arguably, a purest form of oceanic dynamical thermostat is revealed.

El Niño-like response↗
DOE OSTI2016

MO-FG-BRA-07: Intrafractional Motion Effect Can Be Minimized in Tomotherapy Stereotactic Body Radiotherapy (SBRT)

Purpose: Tomotherapy has unique challenges in handling intrafractional motion compared to conventional LINAC. In this study, we analyzed the impact of intrafractional motion on cumulative dosimetry using actual patient motion data and investigated real time jaw/MLC compensation approaches to minimize the motion-induced dose discrepancy in Tomotherapy SBRT treatment. Methods: Intrafractional motion data recorded in two CyberKnife lung treatment cases through fiducial tracking and two LINAC prostate cases through Calypso tracking were used in this study. For each treatment site, one representative case has an average motion (6mm) and one has a large motion (10mm for lung and 15mm for prostate). The cases were re-planned on Tomotherapy for SBRT. Each case was planned with 3 different jaw settings: 1cm static, 2.5cm dynamic, and 5cm dynamic. 4D dose accumulation software was developed to compute dose with the recorded motions and theoretically compensate motions by modifying original jaw and MLC to track the trajectory of the tumor. Results: PTV coverage in Tomotherapy SBRT for patients with intrafractional motion depends on motion type, amplitude and plan settings. For the prostate patient with large motion, PTV coverage changed from 97.2% (motion-free) to 47.1% (target motion-included), 96.6% to 58.5% and 96.3% to 97.8% for the 1cm static jaw, 2.5cm dynamic jaw and 5cm dynamic jaw setting, respectively. For the lung patient with large motion, PTV coverage discrepancies showed a similar trend of change. When the jaw and MLC compensation program was engaged, the motion compromised PTV coverage was recovered back to >95% for all cases and plans. All organs at risk (OAR) were spared with < 5% increase from original motion-free plans. Conclusion: Tomotherapy SBRT is less motion-impacted when 5cm dynamic jaw is used. Once the motion pattern is known, the jaw and MLC compensation program can largely minimize the compromised target coverage and OAR sparing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Multifunctional electrochemical memory stabilized by phase coexistence

Our growing computing needs, especially in applications that heavily rely on artificial intelligence (AI), motivate a search for new components that could substantially augment the performance of general-purpose digital computers. Beyond ON/OFF switching, new components with linear multistate analog resistive tuning, nonlinear volatile switching, spiking, oscillatory, stochastic and other complex functionalities could enable highly efficient neuromorphic computing schemes for AI information processing. Compared to the extreme multifunctionality of biological neurons, realizing all the above characteristics in a single, scalable analog component remains a grand challenge. Here we investigate electrochemical gating combined with localized thermal activation to program and switch a single, vertically integrated and dimensionally scaled electrothermal chemical random access memory (ETCRAM) with a channel and reservoir composed of phase-separated vanadium oxide. Closely related to electrochemical RAM (ECRAM), ETCRAM uses an integrated gate-heater electrode to overcome kinetic barriers that help retain states at ambient temperatures. In addition to synapse-like stable and programmable analog resistance states arising from redox-tunable phase coexistence, a single component exhibits neuron-like nonlinear conductance switching with a tunable threshold and self-driven dynamics owing to the thermally driven metal-insulator phase transition in vanadium dioxide. More broadly, we demonstrate that electrochemically stabilized phase coexistence could unlock analog electronics with novel functionality, stability, reconfigurability, and scalability.

Oh, Sangheon [Sandia National Lab. (SNL-CA), Liver↗
DOE OSTI2015

A Program in Medium-Energy Nuclear Physics

We report here on the final stages of the Berman grant. The study of the spectrum and properties of the excited states of the nucleon (the N* states) is one of the highest-priority goals of nuclear physics and one of the major programs of Jefferson Lab, especially in Hall B. We have most recently focused our attention on exclusive studies (in both spin and strangeness) of the neutron in the deuteron. Our g13 experiment, “Production of Kaons from the Deuteron with Polarized Photons” [Nadel-Turonski (2006)], was carried out between October 2006 and June 2007. This experiment was done using both linearly and circularly polarized photons, mainly to try to unscramble the multitude of wide and overlapping N* states and to measure their properties by studying in fine detail their decays into strange-particle reaction channels. To this end, one of our students, Edwin Munevar, has analyzed the γn→K + Σ - reaction channel for his Ph.D. topic. The strangeness-production channels constitute the subject of the original GW group’s g13 proposal. But the g13 data set, by virtue of its statistics, polarization, and kinematic coverage, is ideally suited for many other reaction channels as well. Among these is the azimuthal angular asymmetry for deuteron photodisintegration, which was analyzed by another of our students, Nicholas Zachariou, for his Ph.D. topic, with help from Nickolay Ivanov (from the Yerevan Physics Institute in Armenia). This study required a deuterium target and a linearly polarized photon beam.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

2020 U.S. Lighting Market Characterization

The Lighting Market Characterization report details how many lighting products (lamps and luminaires) were installed in the U.S. as of 2020, where they were installed, and how much energy they consumed. It also highlights key changes in U.S. lighting market characteristics between 2015 and 2020. This is the fourth edition of the LMC report; previous versions were released in 2002, 2012 and 2017. By publishing summary estimates of installed stock and energy use of various general illumination lighting products, these reports help DOE and others plan effective lighting research and development programs based on changing needs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Applying Quantum Computing to Simulate Power System Dynamics

Power system dynamics are generally modeled by high dimensional nonlinear differential-algebraic equations due to a large number of generators, loads, and transmission lines. Thus, its computational complexity grows exponentially with the system size. This paper demonstrates the potential use of quantum computing algorithms to model the power system dynamics. Leveraging a symbolic programming framework, we equivalently convert the power system dynamics’ differential algebraic equations (DAEs) into ordinary differential equations (ODEs), where the data of the state vector can be encoded into quantum computers via amplitude encoding. The system's nonlinearity is captured by Taylor polynomial expansion, the quantum state tensor, and Hamiltonian simulation, whereas state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can simulate the dynamics of the power system with high accuracy, whereas its complexity is polynomial in the logarithm of the system dimension. Our work also illustrates the use of scientific machine learning tools for implementing scientific computing concepts, e.g., Taylor expansion, DAEs/ODEs transform, and quantum computing solver, in the field of power engineering.

Tran, Huynh↗
DOE OSTI2015

Shared Dosimetry Error in Epidemiological Dose-Response Analyses

Radiation dose reconstruction systems for large-scale epidemiological studies are sophisticated both in providing estimates of dose and in representing dosimetry uncertainty. For example, a computer program was used by the Hanford Thyroid Disease Study to provide 100 realizations of possible dose to study participants. The variation in realizations reflected the range of possible dose for each cohort member consistent with the data on dose determinates in the cohort. Another example is the Mayak Worker Dosimetry System 2013 which estimates both external and internal exposures and provides multiple realizations of "possible" dose history to workers given dose determinants. This paper takes up the problem of dealing with complex dosimetry systems that provide multiple realizations of dose in an epidemiologic analysis. In this paper we derive expected scores and the information matrix for a model used widely in radiation epidemiology, namely the linear excess relative risk (ERR) model that allows for a linear dose response (risk in relation to radiation) and distinguishes between modifiers of background rates and of the excess risk due to exposure. We show that treating the mean dose for each individual (calculated by averaging over the realizations) as if it was true dose (ignoring both shared and unshared dosimetry errors) gives asymptotically unbiased estimates (i.e. the score has expectation zero) and valid tests of the null hypothesis that the ERR slope β is zero. Although the score is unbiased the information matrix (and hence the standard errors of the estimate of β) is biased for β≠0 when ignoring errors in dose estimates, and we show how to adjust the information matrix to remove this bias, using the multiple realizations of dose. Use of these methods for several studies, including the Mayak Worker Cohort and the U.S. Atomic Veterans Study, is discussed.

epidemiological analysis↗