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DOE OSTI2022

UPC++ v1.0 Programmer’s Guide (Revision 2022.3.0)

UPC++ is a C++ library that supports Partitioned Global Address Space (PGAS) programming. It is designed for writing efficient, scalable parallel programs on distributed-memory parallel computers. The key communication facilities in UPC++ are one-sided Remote Memory Access (RMA) and Remote Procedure Call (RPC). The UPC++ control model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. The PGAS memory model additionally provides one-sided RMA communication to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ also features Remote Procedure Call (RPC) communication, making it easy to move computation to operate on data that resides on remote processes. UPC++ was designed to support exascale high-performance computing, and the library interfaces and implementation are focused on maximizing scalability. In UPC++, all communication operations are syntactically explicit, which encourages programmers to consider the costs associated with communication and data movement. Moreover, all communication operations are asynchronous by default, encouraging programmers to seek opportunities for overlapping communication latencies with other useful work. UPC++ provides expressive and composable abstractions designed for efficiently managing aggressive use of asynchrony in programs. Together, these design principles are intended to enable programmers to write applications using UPC++ that perform well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

UPC++ v1.0 Programmer’s Guide, Revision 2023.3.0

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

UPC++ v1.0 Programmer’s Guide, Revision 2022.9.0

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Multiobjective Optimal Controlled Variable Selection for a Gas Turbine–Solid Oxide Fuel Cell System Using a Multiagent Optimization Platform

Hybrid gas turbine–fuel cell systems have immense potential for high efficiency in electrical power generation with cleaner emissions compared with fossil-fueled power generation. We report a systematic controlled variable (CV) selection method is deployed for a hybrid gas turbine–fuel cell system in the HyPer (hybrid performance) facility at the U.S. Department of Energy’s National Energy Technology Laboratory (NETL) for maximizing its economic and control performance. A three-stage approach is used for the CV selection comprising a priori analysis, multiobjective optimization, and a posteriori analysis. The a priori analysis helps to screen off several candidate CVs, thus reducing the size of the combinatorial optimization problem for multiobjective CV selection. For optimal CV selection, a transfer function model of the HyPer facility is identified. By considering several candidate models, the final transfer function model is selected using Akaike’s Final Prediction Error criterion. Experimental data from the HyPer facility are used to estimate the noise in the measurement data. For solving the combinatorial multiobjective optimization problem for CV selection, a multiagent optimization platform comprising simulated annealing, genetic algorithm, and efficient ant colony optimization algorithms is used. Pareto-optimal CV sets exhibit a high trade-off between the economic and control objective. The a posteriori analysis is undertaken for several top Pareto-optimal CV sets. An optimal CV set is selected that shows the best compromise between process economics and controllability under both nominal and off-design conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Building simulation: Ten challenges

Buildings consume more than one-third of the world’s primary energy. Reducing energy use and greenhouse-gas emissions in the buildings sector through energy conservation and efficiency improvements constitutes a key strategy for achieving global energy and environmental goals. Building performance simulation has been increasingly used as a tool for designing, operating and retrofitting buildings to save energy and utility costs. However, opportunities remain for researchers, software developers, practitioners and policymakers to maximize the value of building performance simulation in the design and operation of low energy buildings and communities that leverage interdisciplinary approaches to integrate humans, buildings, and the power grid at a large scale. This paper presents ten challenges that highlight some of the most important issues in building performance simulation, covering the full building life cycle and a wide range of modeling scales. In conclusion, the formulation and discussion of each challenge aims to provide insights into the state-of-the-art and future research opportunities for each topic, and to inspire new questions from young researchers in this field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2001

Three-Dimensional Stereoscopic Tracking Velocimetry and Experimental/Numerical Comparison of Directional Solidification

Measurement of three-dimensional (3-D) three-component velocity fields is of great importance in both ground and space experiments for understanding materials processing and fluid physics. The experiments in these fields most likely inhibit the application of conventional planar probes for observing 3-D phenomena. Here, we present the investigation results of stereoscopic tracking velocimetry (STV) for measuring 3-D velocity fields, which include diagnostic technology development, experimental velocity measurement, and comparison with analytical and numerical computation. STV is advantageous in system simplicity for building compact hardware and in software efficiency for continual near-real-time monitoring. It has great freedom in illuminating and observing volumetric fields from arbitrary directions. STV is based on stereoscopic observation of particles-Seeded in a flow by CCD sensors. In the approach, part of the individual particle images that provide data points is likely to be lost or cause errors when their images overlap and crisscross each other especially under a high particle density. In order to maximize the valid recovery of data points, neural networks are implemented for these two important processes. For the step of particle overlap decomposition, the back propagation neural network is utilized because of its ability in pattern recognition with pertinent particle image feature parameters. For the step of particle tracking, the Hopfield neural network is employed to find appropriate particle tracks based on global optimization. Our investigation indicates that the neural networks are very efficient and useful for stereoscopically tracking particles. As an initial assessment of the diagnostic technology performance, laminar water jets with and without pulsation are measured. The jet tip velocity profiles are in good agreement with analytical predictions. Finally, for testing in material processing applications, a simple directional solidification apparatus is built for experimenting with a metal analog of succinonitrile. Its 3-D velocity field at the liquid phase is then measured to be compared with those from numerical computation. Our theoretical, numerical, and experimental investigations have proven STV to be a viable candidate for reliably measuring 3-D flow velocities. With current activities are focused on further improving the processing efficiency, overall accuracy, and automation, the eventual efforts of broad experimental applications and concurrent numerical modeling validation will be vital to many areas in fluid flow and materials processing.

Lee, David↗

DOE OSTI2014

Replication of engine block cylinder bridge microstructure and mechanical properties with lab scale 319 Al alloy billet castings

In recent years, aluminum alloy gasoline engine blocks have in large part successfully replaced nodular cast iron engine blocks, resulting in improved vehicle fuel efficiency. However, because of the inadequate wear resistance properties of hypoeutectic Al–Si alloys, gray iron cylinder liners are required. These liners cause the development of large tensile residual stress along the cylinder bores and necessitate the maximization of mechanical properties in this region to prevent premature engine failure. The aim of this study was to replicate the engine cylinder bridge microstructure and mechanical properties following TSR treatment (which removes the sand binder to enable easy casting retrieval) using lab scale billet castings of the same alloy composition with varying cooling rates. Comparisons in microstructure between the engine block and the billet castings were carried out using optical and scanning electron microscopy, while mechanical properties were assessed using tensile testing. The results suggest that the microstructure at the top and middle of the engine block cylinder bridge was successfully replicated by the billet castings. However, the microstructure at the bottom of the cylinder was not completely replicated due to variations in secondary phase morphology and distribution. The successful replication of engine block microstructure will enable the future optimization of heat treatment parameters. - Highlights: • A method to replicate engine block microstructure was developed. • Billet castings will allow cost effective optimization of heat treatment process. • The replication of microstructure in the cylinder region was mostly successful. • Porosity was more clustered in the billet castings compared to the engine block. • Mechanical properties were lower in billet castings due to porosity and inclusions.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Role of Surface-Capping Ligands in Photoexcited Electron Transfer between CdS Nanorods and [FeFe] Hydrogenase and the Subsequent H 2 Generation

Complexes of CdS nanorods and [FeFe] hydrogenase from Clostridium acetobutylicum have been shown to photochemically produce H 2 . This study examines the role of the ligands that passivate the nanocrystal surfaces in the electron transfer from photoexcited CdS to hydrogenase and the H 2 generation that follows. We functionalized CdS nanorods with a series of mercaptocarboxylate surface-capping ligands of varying lengths and measured their photoexcited electron relaxation by transient absorption (TA) spectroscopy before and after hydrogenase adsorption. Rate constants for electron transfer from the nanocrystals to the enzyme, extracted by modeling of TA kinetics, decrease exponentially with ligand length, suggesting that the ligand layer acts as a barrier to charge transfer and controls the degree of electronic coupling. Relative light-driven H 2 production efficiencies follow the relative quantum efficiencies of electron transfer, revealing the critical role of surface-capping ligands in determining the photochemical activity of these nanocrystal-enzyme complexes. Our results suggest that the H 2 production in this system could be maximized with a choice of a surface-capping ligand that decreases the distance between the nanocrystal surface and the electron injection site of the enzyme.

08 HYDROGEN↗

DOE OSTI2024

Unraveling the CO Oxidation Mechanism over Highly Dispersed Pt Single Atom on Anatase TiO 2 (101)

Catalysts with noble metals deposited as single atoms on metal oxide supports have recently been studied extensively due to their maximized metal utilization and potential for performing difficult chemical conversions owing to their unique electronic properties. Understanding of the reaction mechanisms on supported single-metal atoms is still limited but is highly important for designing more efficient catalysts. In this study, we report the complexity of the CO oxidation reaction mechanism on Pt single atoms supported on anatase TiO 2 (Pt SA /a-TiO 2 ) by coupling density functional theory (DFT) calculations and microkinetic analysis with kinetic measurements, in situ/operando infrared, and X-ray absorption spectroscopies. Starting from the adsorbed Pt SA occupying an O vacancy induced by reductive pretreatment, we show that CO oxidation follows a complex mechanism consisting of initiation steps to reorganize the active site and multibranch reactive cycles, with the Pt SA /a-TiO 2 catalyst not returning to its initial configuration. The initiation step consists of CO and O 2 adsorption healing the O vacancy, followed by CO oxidation using gas-phase CO to form Pt(CO). The reactive cycle alternates O 2 adsorption and dissociation to oxidize the catalyst to Pt(O)(O)(CO) and branching pathways of competing Langmuir–Hinshelwood (LH)- or Eley–Rideal (ER)-type CO oxidation steps to reduce it again to Pt(CO). In situ/operando infrared experiments, including cryogenic CO adsorption and isotopic CO exchange, confirm the combined involvement of strongly adsorbed CO and gas-phase CO in an Eley–Rideal step along the reaction cycle. Microkinetic modeling shows that Pt single atoms are present in a mixture of Pt(CO), Pt(CO)(O 2 ), Pt(O)(CO)(O 2 ), and Pt(CO)(CO 3 ) structures as the main intermediates during steady-state CO oxidation, all having the C–O vibrational stretch close to the experimentally observed value of 2115 cm –1 . Microkinetic modeling also shows that the fractional orders of CO and O 2 measured experimentally originate from multiple steps with a high degree of rate control and not from a simple competitive adsorption. The results demonstrate the complex reaction pathways that even CO oxidation on a simple single-atom system can follow, providing mechanistic insights for designing efficient Pt-based single-atom catalysts. Here, we further show that microkinetic modeling results are sensitive to changes in energies of intermediate and transition states within errors of density functional theory, which can ultimately lead to incorrect conclusions regarding the reaction pathways and most abundant reaction intermediates if not accounted for by experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO 4 (010)/FeOOH Photoanodes

Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for water oxidation because the surfaces of photoanodes are typically not catalytic for the water oxidation reaction. Suppressing electron–hole recombination at the photoanode/OEC interface is critical for the OEC to maximally utilize the holes reaching the interface for water oxidation. Here, in order to explicitly demonstrate and investigate how the detailed features of the photoanode/OEC interface affect interfacial charge transfer and photocurrent generation for water oxidation, we prepared two BiVO 4 (010)/FeOOH photoanodes with different Bi:V ratios at the outermost layer of the BiVO 4 interface (close to stoichiometric vs Bi-rich) while keeping all other factors in the bulk BiVO 4 and FeOOH layers identical. The resulting two photoanodes show striking differences in the photocurrent onset potential and photocurrent density for water oxidation. The ambient pressure X-ray photoelectron spectroscopy results show that these two BiVO 4 (010)/FeOOH photoanodes show drastically different Fe 2+ :Fe 3+ ratios in FeOOH both in the dark and under illumination with water, demonstrating the immense impact of the interfacial composition and structure on interfacial charge transfer. Using computational studies, we reveal the effect of the surface Bi:V ratio on the hydration of the BiVO 4 surface and bonding with the FeOOH layer, which in turn affect the band alignments between BiVO 4 and FeOOH. These results explain the atomic origin of the experimentally observed differences in electron and hole transfer and solar water oxidation performance of the two photoanodes having different interfacial compositions.

14 SOLAR ENERGY↗

DOE OSTI2016

Technical aspects of real time positron emission tracking for gated radiotherapy

Purpose: Respiratory motion can lead to treatment errors in the delivery of radiotherapy treatments. Respiratory gating can assist in better conforming the beam delivery to the target volume. We present a study of the technical aspects of a real time positron emission tracking system for potential use in gated radiotherapy. Methods: The tracking system, called PeTrack, uses implanted positron emission markers and position sensitive gamma ray detectors to track breathing motion in real time. PeTrack uses an expectation–maximization algorithm to track the motion of fiducial markers. A normalized least mean squares adaptive filter predicts the location of the markers a short time ahead to account for system response latency. The precision and data collection efficiency of a prototype PeTrack system were measured under conditions simulating gated radiotherapy. The lung insert of a thorax phantom was translated in the inferior–superior direction with regular sinusoidal motion and simulated patient breathing motion (maximum amplitude of motion ±10 mm, period 4 s). The system tracked the motion of a {sup 22}Na fiducial marker (0.34 MBq) embedded in the lung insert every 0.2 s. The position of the was marker was predicted 0.2 s ahead. For sinusoidal motion, the equation used to model the motion was fitted to the data. The precision of the tracking was estimated as the standard deviation of the residuals. Software was also developed to communicate with a Linac and toggle beam delivery. In a separate experiment involving a Linac, 500 monitor units of radiation were delivered to the phantom with a 3 × 3 cm photon beam and with 6 and 10 MV accelerating potential. Radiochromic films were inserted in the phantom to measure spatial dose distribution. In this experiment, the period of motion was set to 60 s to account for beam turn-on latency. The beam was turned off when the marker moved outside of a 5-mm gating window. Results: The precision of the tracking in the IS direction was 0.53 mm for a sinusoidally moving target, with an average count rate ∼250 cps. The average prediction error was 1.1 ± 0.6 mm when the marker moved according to irregular patient breathing motion. Across all beam deliveries during the radiochromic film measurements, the average prediction error was 0.8 ± 0.5 mm. The maximum error was 2.5 mm and the 95th percentile error was 1.5 mm. Clear improvement of the dose distribution was observed between gated and nongated deliveries. The full-width at halfmaximum of the dose profiles of gated deliveries differed by 3 mm or less than the static reference dose distribution. Monitoring of the beam on/off times showed synchronization with the location of the marker within the latency of the system. Conclusions: PeTrack can track the motion of internal fiducial positron emission markers with submillimeter precision. The system can be used to gate the delivery of a Linac beam based on the position of a moving fiducial marker. This highlights the potential of the system for use in respiratory-gated radiotherapy.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

Genome and Transcriptome of Clostridium phytofermentans, Catalyst for the Direct Conversion of Plant Feedstocks to Fuels

Clostridium phytofermentans was isolated from forest soil and is distinguished by its capacity to directly ferment plant cell wall polysaccharides into ethanol as the primary product, suggesting that it possesses unusual catabolic pathways. The objective of our present study was to understand the molecular mechanisms of biomass conversion to ethanol in a single organism, Clostridium phytofermentans, by analyzing its complete genome and transcriptome during growth on plant carbohydrates. The saccharolytic versatility of C. phytofermentans is reflected in a diversity of genes encoding ATP-binding cassette sugar transporters and glycoside hydrolases, many of which may have been acquired through horizontal gene transfer. These genes are frequently organized as operons that may be controlled individually by the many transcriptional regulators identified in the genome. Preferential ethanol production may be due to high levels of expression of multiple ethanol dehydrogenases and additional pathways maximizing ethanol yield. The genome also encodes three different proteinaceous bacterial microcompartments with the capacity to compartmentalize pathways that divert fermentation intermediates to various products. Lastly, these characteristics make C. phytofermentans an attractive resource for improving the efficiency and speed of biomass conversion to biofuels.

09 BIOMASS FUELS↗

DOE OSTI2024

Integrating an Ensemble Reward System into an Off-Policy Reinforcement Learning Algorithm for the Economic Dispatch of Small Modular Reactor-Based Energy Systems

Nuclear Integrated Energy Systems (NIES) have emerged as a comprehensive solution for navigating the changing energy landscape. They combine nuclear power plants with renewable energy sources, storage systems, and smart grid technologies to optimize energy production, distribution, and consumption across sectors, improving efficiency, reliability, and sustainability while addressing challenges associated with variability. The integration of Small Modular Reactors (SMRs) in NIES offers significant benefits over traditional nuclear facilities, although transferring involves overcoming legal and operational barriers, particularly in economic dispatch. This study proposes a novel off-policy Reinforcement Learning (RL) approach with an ensemble reward system to optimize economic dispatch for nuclear-powered generation companies equipped with an SMR, demonstrating superior accuracy and efficiency when compared to conventional methods and emphasizing RL’s potential to improve NIES profitability and sustainability. Finally, the research attempts to demonstrate the viability of implementing the proposed integrated RL approach in spot energy markets to maximize profits for nuclear-driven generation companies, establishing NIES’ profitability over competitors that rely on fossil fuel-based generation units to meet baseload requirements.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1981

On the amplitudes reached by baroclinically unstable disturbances

The maximum eddy energies reached by baroclinically unstable disturbances in some simplified numerical models (Gall, 1976; Simmons and Hoskins, 1978) are compared to a scale-dependent measure of the energy available to the disturbances. It is found that, except for the longest wavelengths, the ratio of the maximum eddy energies to this available energy (the eddy efficiency) tends to remain constant relative to the large variations in the maximum energies. The roles of the growth rate of the initial disturbance and the beta-effect are discussed with reference to results from a maximally simplified model. It is shown that dimensional arguments paralleling Charney (1971) lead to the maximum energy versus scale relationships found in the numerical results.

Schneider, E. K.↗

NASA NTRS2015

High Thrust-to-Power Annular Engine Technology

Gridded ion engines have the highest efficiency and total impulse of any mature electric propulsion technology, and have been successfully implemented for primary propulsion in both geocentric and heliocentric environments with excellent ground/in-space correlation of performance. However, they have not been optimized to maximize thrust-to-power, an important parameter for Earth orbit transfer applications. This publication discusses technology development work intended to maximize this parameter. These activities include investigating the capabilities of a non-conventional design approach, the annular engine, which has the potential of exceeding the thrust-to-power of other EP technologies. This publication discusses the status of this work, including the fabrication and initial tests of a large-area annular engine. This work is being conducted in collaboration among NASA Glenn Research Center, The Aerospace Corporation, and the University of Michigan.

Thruster↗

DOE OSTI2015

Applying mobile technology to data collection for environmental characterization and remediation, beyond the science - 15453

The rapid advancements of our time bring us new methods of analysis that enhance the accuracy and sensitivity of measurement, improving the science used to solve problems and meet our objectives. What is often overlooked in our industry are the technology advancements that can dramatically improve the speed, accuracy and completeness by which those data can be collected, communicated, managed and reported. In addition, in the time used to generate and collect the analytical data, the technology collects, manages and reports other process data that can be used to better manage and facilitate our business process improving efficiency and communications as well as providing the information needed to track and manage cost and schedule. Good information management practices, including the use of innovative technology solutions like mobile data collection, are the drivers for project implementation. However, experience has highlighted key success factors that will maximize the level of success and benefit realized by the project. These factors include: -A comprehensive, working knowledge of operational objectives; - Detailed, documented process and data work-flows; - Effective technology selection and/or development (right tool for the job); - Complete integration of the technology into day to day work practice accomplished through effective training and implementation planning. Once this formula is in place, and executed consistently, it can be applied to any environmental investigation and/or remediation scenario. The proof is in the calculated return on investment and captured lessons learned for each project. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Balancing Power Absorption Against Structural Loads With Viscous Drag and Power-Takeoff Efficiency Considerations

The focus of this paper is to balance power absorption against structural loading for a novel fixed-bottom oscillating surge wave energy converter in both regular and irregular wave environments. The power-to-load ratio will be evaluated using pseudospectral control (PSC) to determine the optimum power-takeoff (PTO) torque based on a multiterm objective function. This paper extends the pseudospectral optimal control problem to not just maximize the time-averaged absorbed power but also include measures for the surge-foundation force and PTO torque in the optimization. The objective function may now potentially include three competing terms that the optimizer must balance. Separate weighting factors are attached to the surge-foundation force and PTO control torque that can be used to tune the optimizer performance to emphasize either power absorption or load shedding. To correct the pitch equation of motion, derived from linear hydrodynamic theory, a quadratic-viscous-drag torque has been included in the system dynamics; however, to continue the use of quadratic programming solvers, an iteratively obtained linearized drag coefficient was utilized that provided good accuracy in the predicted pitch motion. Furthermore, the analysis considers the use of a nonideal PTO unit to more accurately evaluate controller performance. The PTO efficiency is not directly included in the objective function but rather the weighting factors are utilized to limit the PTO torque amplitudes, thereby reducing the losses resulting from the bidirectional energy flow through a nonideal PTO. Furthermore, results from PSC show that shedding a portion of the available wave energy can lead to greater reductions in structural loads, peak-to-average power ratio, and reactive power requirement.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

Optimizing pressurized-water reactor equilibrium cycle using a novel loading pattern encoding and rule-based genetic crossover operators

This work presents an extended multi-batch approach applied in shuffling scheme optimization for equilibrium cycle for pressurized water reactors using Genetic Algorithms (GAs). A new ruled based GA crossover operator called Inherited Location and Batch (ILB) was introduced to enhance offsprings reproduction efficiency specialized for equilibrium cycle optimization problem. This approach was implemented within the Plant ReLoad Optimization (PRLO) framework and validated using a generic reactor model based on the AP1000 design, with core parameters calculated via the CASMO/SIMULATE software package. The ILB approach is then applied for both single and multi-objective problems in maximizing cycle length and core average exposure while minimizing the average enrichment of the 57 fresh fuel assemblies (FAs) per cycle. The optimal solutions are selected based on their dominance to the objectives from all feasible solutions. This research identified three optimal solutions satisfied safety constraints: The first solution minimizes feed enrichment costs with a cycle length of 338.8 days and core exposure of 25.39 MWd/MT; the second solution extends cycle length to 361.2 days, with the highest core exposure of 26.84 MWd/MT, using 3.75 wt% average fuel enrichment; the third solution balances both objectives with a cycle length of 349.6 days, core exposure of 25.82 MWd/MT with a slight enrichment increase compared to the first solution. Collectively, these findings underscore the efficiency and effectiveness of the proposed approach in achieving practical multi-objective optimal equilibrium cycle designs using GAs optimizer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗