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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comprehensive Land Use and Environmental Stewardship

Comprehensive Land Use and Environmental Stewardship (CLUES) Report serves as a summary document of the land use and environmental stewardship activities occurring on the Idaho National Laboratory (INL) Site (Desert) and the Research and Education Campus (REC) within Idaho Falls. Land and facility use planning and decisions at the INL Site are guided by a comprehensive planning process in accordance with the United States (U.S.) Department of Energy (DOE) Order 430.1C, “Real Property Asset Management,” which states "Establish a data-driven, risk-informed, performance-based approach to the life-cycle management of real property assets that aligns the real property portfolio with DOE mission needs; acquire, manage, positively account for, and dispose of real property assets in a safe, secure, cost-effective, and sustainable manner; and ensure the real property portfolio is appropriately sized, aligned, and in the proper condition to support efficient mission execution." Land use planning, like Campus Master Planning and 5-Year Facility Planning, provides a means for better, more sustainable use of the INL Site in a coordinated effort to ensure current and future mission needs are met, including acquisition, recapitalization, maintenance, disposition, real property utilization and long-term stewardship. This document and all functions of INL are guided by the DOE Vision for INL and the INL Mission and builds on the baseline established in the FY 2015 CLUES Report. However, it delivers a revised structure with focus on new resource management zones, which provide organization of key management considerations and access restrictions to optimize land use and environmental stewardship. A new set of thematic Guiding Principles presented in this report provide the intent and sustainable management direction to protect the INL Site natural environment. They demonstrate that the mission and vision of DOE and INL can be realized with inclusion of first of a kind technology, private sector development, and globally recognized testing and demonstration. This CLUES Report encourages comprehensive management decision-making with additional resource discussions for sustainability, the built environment, and the ecological landscape at the INL Site. Enhanced resource considerations and trends emphasize the importance of air, land use, environmental, subsurface, and cultural resources. The INL Site supports exceptional and interdependent resources. A diversity of bat species are accommodated by culturally significant caves distributed around the Site. Big game species like elk, deer, and moose seek vegetation communities which are protected by long-term stewardship and monitoring programs.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Sanitary Waste Landfill Effects on an Invasive Wild Pig Population

Being opportunistic omnivores, wild pigs (Sus scrofa) readily feed on edible garbage. Given the presence of substantial volumes of edible food waste, large multi-county and regional municipal sanitary waste landfills constitute attractive forage resources for pigs, providing a year-round anthropogenic source of potentially high-quality forage. Our objective was to assess the effects that a large regional landfill has on the local pigs foraging in that facility's waste disposal cells. The landfill, located on the United States Department of Energy's Savannah River Site (SRS) in South Carolina, USA, became operational in 1998 and pigs began foraging there in 2001. By 2009 >100 pigs/night were observed foraging in the landfill, suggesting landfill establishment may have important consequences for population dynamics, public safety, and disease transmission. We evaluated changes in body mass, fetal litter size, numbers of pigs removed, and wild pig-vehicle collisions (WPVCs) before (1980–2000) and after (2001–2019) pigs began foraging in the landfill on SRS. Body mass during the after period increased to a greater extent for pigs in the vicinity of the landfill compared to pigs on the rest of SRS. Fetal litter size increased for pigs in the vicinity of the landfill, whereas it remained unchanged on the rest of SRS. Our density surrogate (number of pigs harvested) increased around the landfill during the after period by 2.9 times, whereas on the rest of the site it only increased by 53%. No WPVCs occurred adjacent to the landfill before 2001, but WPVCs increased along the 2 major roads bordering the landfill after 2001. Effects of sanitary waste landfills on wild pig populations scavenging there can present unique challenges to population management, control, public safety, and disease transmission. Potential approaches to address these challenges could be exclusion fencing to prevent access to the landfill's waste disposal cells or enhanced placement of waste cell covers to reduce access.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A Novel Zwitterionic Chromatography Approach to Separate Lithium from Unconventional Resources

Lithium (Li) is a key element for clean energy technologies, and, accordingly, the global lithium demand has been increasing rapidly. Therefore, to meet the Li demand and maintain supply chain stability, it is critical to develop efficient lithium extraction technologies that allow exploitation of unconventional lithium resources, such as geothermal brines and inland brine streams. However, the recovery of Li from these resources is challenging due to low Li concentration, low ratios of Li/Na, Li/Mg, or Li/Ca, and complex feed compositions. To address this, we introduced a new Direct Lithium Extraction (DLE) process using Zwitterionic Chromatography (ZIC) to separate Li from other salts. Since salts are partitioned on ZIC under water elution, no reagent chemicals are needed, and the Li separation is not limited by the adsorption capacity. We prepared 13 different zwitterionic (ZI) resins to investigate the salt retention on various ZI groups and then screened out promising sorbents for efficient Li separation. It was found that salt retention was synergistically affected by the pore size and ZI configurations. Using carboxybetaine (QAC3CA) sorbents, multicomponent separations showed that Li can be partitioned from divalent salts or Na with selectivities of 1.8 or 1.9, respectively. Although the selectivity is relatively low, in real brine tests, Li was separated from Ca and Mg with 79.2 % yield, showing the potential for a continuous process to achieve high productivity and high yield. Simulation studies suggest the salt elution mechanism is related to the hydration reaction energy and the effective hydrated radius of cations.

critical minerals↗
DOE OSTI2022

Synthesis of platinum nanoparticles on strontium titanate nanocuboids via surface organometallic grafting for the catalytic hydrogenolysis of plastic waste

Pt/SrTiO 3 (Pt/STO), prepared on small scale by atomic layer deposition (ALD), is a capable heterogeneous catalyst for the selective hydrogenolysis of polyolefins to hydrocarbon oils, providing a promising approach for upcycling plastic waste. However, because deposition by ALD is costly and resource-intensive, a new synthesis of Pt/STO is needed to effectively scale catalyst production and pursue the commercialization of upcycling processes. To that effect, this work details a scalable deposition method for Pt/STO made by surface organometallic chemistry (SOMC) techniques using Pt(II) acetylacetonate or and trimethyl(methylcyclopentadienyl)platinum. The STO support was calcined (550 °C), treated with ozone (200 °C), and finally steamed (200 °C) to afford a clean STO surface populated with only hydroxyl groups. Pt precursors were dissolved in toluene and deposited onto STO. After reduction at 300 °C, the STO support was decorated with 1.0–1.5 nm Pt nanoparticles. The size and loading of these nanoparticles were varied by employing a multi-cycle deposition and oxidation and/or reduction process designed to ALD techniques. In conclusion, these Pt/STO catalysts hydrogenolyzed isotactic polypropylene into liquid products (>95% yield) with average molecular weights of 200–300 Da (~25 carbon atoms) and narrow size distributions at 300 °C and 180 psi H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Impact of atmospheric turbulence on performance and loads of wind turbines: knowledge gaps and research challenges

Wind energy harvesting from the atmosphere takes place in the atmospheric boundary layer. The boundary layer shear and buoyancy create three-dimensional turbulent eddies spanning a range of scales that form a continuous forward cascade of kinetic energy to the smallest scales of motion where energy is dissipated. Large-scale atmospheric circulations modulate the boundary layer turbulence, characterized by coherence and intermittency. As wind turbines grow in size and the integrated control of both turbines and wind farms spans greater distances, the relationship between the scales of atmospheric turbulence and the design and operation of wind energy facilities has entered new territory. The boundary layer turbulence impacts both wind turbine power production and turbine loads. Optimizing wind turbine and wind farm performance requires an understanding of how turbulence affects both wind turbine efficiency and reliability. While the characteristics of atmospheric boundary layer turbulence have been observed and studied in detail over the last few decades, there are still significant gaps in our understanding of the impact of turbulence on wind power resources and wind farm operations. This paper outlines the current state of turbulence research relevant to wind energy applications and points to gaps in our knowledge that need to be addressed to effectively utilize wind resources.

Kosović, Branko [Johns Hopkins Univ., Baltimore, M↗
NASA NTRS2007

Space and Terrestrial Power System Integration Optimization Code BRMAPS for Gas Turbine Space Power Plants With Nuclear Reactor Heat Sources

In view of the difficult times the US and global economies are experiencing today, funds for the development of advanced fission reactors nuclear power systems for space propulsion and planetary surface applications are currently not available. However, according to the Energy Policy Act of 2005 the U.S. needs to invest in developing fission reactor technology for ground based terrestrial power plants. Such plants would make a significant contribution toward drastic reduction of worldwide greenhouse gas emissions and associated global warming. To accomplish this goal the Next Generation Nuclear Plant Project (NGNP) has been established by DOE under the Generation IV Nuclear Systems Initiative. Idaho National Laboratory (INL) was designated as the lead in the development of VHTR (Very High Temperature Reactor) and HTGR (High Temperature Gas Reactor) technology to be integrated with MMW (multi-megawatt) helium gas turbine driven electric power AC generators. However, the advantages of transmitting power in high voltage DC form over large distances are also explored in the seminar lecture series. As an attractive alternate heat source the Liquid Fluoride Reactor (LFR), pioneered at ORNL (Oak Ridge National Laboratory) in the mid 1960's, would offer much higher energy yields than current nuclear plants by using an inherently safe energy conversion scheme based on the Thorium --> U233 fuel cycle and a fission process with a negative temperature coefficient of reactivity. The power plants are to be sized to meet electric power demand during peak periods and also for providing thermal energy for hydrogen (H2) production during "off peak" periods. This approach will both supply electric power by using environmentally clean nuclear heat which does not generate green house gases, and also provide a clean fuel H2 for the future, when, due to increased global demand and the decline in discovering new deposits, our supply of liquid fossil fuels will have been used up. This is expected within the next 30 to 50 years, as predicted by the Hubbert model and confirmed by other global energy consumption prognoses. Having invested national resources into the development of NGNP, the technology and experience accumulated during the project needs to be documented clearly and in sufficient detail for young engineers coming on-board at both DOE and NASA to acquire it. Hands on training on reactor operation, test rigs of turbomachinery, and heat exchanger components, as well as computational tools will be needed. Senior scientist/engineers involved with the development of NGNP should also be encouraged to participate as lecturers, instructors, or adjunct professors at local universities having engineering (mechanical, electrical, nuclear/chemical, and/or materials) as one of their fields of study.

Juhasz, Albert J.↗
DOE OSTI2020

An Edge-Cloud Integrated Solution for Buildings Demand Response Using Reinforcement Learning

Buildings, as major energy consumers, can provide great untapped demand response (DR) resources for grid services. However, their participation remains low in real-life. One major impediment for popularizing DR in buildings is the lack of cost-effective automation systems that can be widely adopted. Existing optimization-based smart building control algorithms suffer from high costs on both building-specific modeling and on-demand computing resources. To tackle these issues, this paper proposes a cost-effective edge-cloud integrated solution using reinforcement learning (RL). Beside RL’s ability to solve sequential optimal decision-making problems, its adaptability to easy-to-obtain building models and the off-line learning feature are likely to reduce the controller’s implementation cost. Using a surrogate building model learned automatically from building operation data, an RL agent learns an optimal control policy on cloud infrastructure, and the policy is then distributed to edge devices for execution. Simulation results demonstrate the control efficacy and the learning efficiency in buildings of different sizes. A preliminary cost analysis on a 4-zone commercial building shows the annual cost for optimal policy training is only 2.25% of the DR incentive received. Results of this study show a possible approach with higher return on investment for buildings to participate in DR programs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Deep Reinforcement Scheduling of Energy Storage Systems for Real-time Voltage Regulation in Unbalanced LV Networks with High PV Penetration

The ever-growing higher penetration of distributed energy resources (DERs) in low-voltage (LV) distribution systems brings both opportunities and challenges to voltage support and regulation. This paper proposes a deep reinforcement learning (DRL)-based scheduling scheme of energy storage systems (ESSs) to mitigate system voltage deviations in unbalanced LV distribution networks. The ESS-based voltage regulation problem is formulated as a multi-stage quadratic stochastic program, with the objective of minimizing the expected total daily voltage regulation cost while satisfying operational constraints. While existing voltage regulation methods are mostly focused on onetime- step control, this paper explores a day-horizon systemwide voltage regulation problem. In other words, the size of action and state spaces are extremely high-dimensional and need to be delicately handled. Furthermore, in order to overcome the difficulty of modeling uncertainties and develop a realtime solution, a learn-to-schedule feedback control framework is proposed by adapting the problem to a model-free DRL setting. The proposed algorithm is tested on a customized 6-bus system and a modified IEEE 34-bus system. Simulation results validate the effectiveness and near-optimality of voltage regulation by ESS in comparison with a deterministic quadratic program solution.

Wang, Shengyi↗
DOE OSTI2022

Comprehensive Review of California's Innovative Clean Transit Regulation: Phase I Summary Report

This report–prepared by NREL and UC Berkeley for the California Air Resources Board (CARB)–provides a comprehensive review conducted for implementation of the Innovative Clean Transit (ICT) regulation and deployment of zero-emission transit buses in California. The ICT regulation requires California transit agencies to begin transitioning to zero-emission vehicle technologies, defining an increasing percentage of new bus purchases that must be zero-emission buses (ZEBs) each year. The purchase requirements begin in 2023, increasing to a 100% ZEB purchase requirement beginning in 2029. This schedule is designed to result in 100% ZEB fleets statewide by 2040. The focus of the Phase I study was on implementation progress, status of standard-size transit buses, and the California transit industry's readiness to meet the 2023 ICT purchase requirements.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1991

Information logistics: A production-line approach to information services

Logistics can be defined as the process of strategically managing the acquisition, movement, and storage of materials, parts, and finished inventory (and the related information flow) through the organization and its marketing channels in a cost effective manner. It is concerned with delivering the right product to the right customer in the right place at the right time. The logistics function is composed of inventory management, facilities management, communications unitization, transportation, materials management, and production scheduling. The relationship between logistics and information systems is clear. Systems such as Electronic Data Interchange (EDI), Point of Sale (POS) systems, and Just in Time (JIT) inventory management systems are important elements in the management of product development and delivery. With improved access to market demand figures, logisticians can decrease inventory sizes and better service customer demand. However, without accurate, timely information, little, if any, of this would be feasible in today's global markets. Information systems specialists can learn from logisticians. In a manner similar to logistics management, information logistics is concerned with the delivery of the right data, to the ring customer, at the right time. As such, information systems are integral components of the information logistics system charged with providing customers with accurate, timely, cost-effective, and useful information. Information logistics is a management style and is composed of elements similar to those associated with the traditional logistics activity: inventory management (data resource management), facilities management (distributed, centralized and decentralized information systems), communications (participative design and joint application development methodologies), unitization (input/output system design, i.e., packaging or formatting of the information), transportations (voice, data, image, and video communication systems), materials management (data acquisition, e.g., EDI, POS, external data bases, data entry) and production scheduling (job, staff, and project scheduling).

Adams, Dennis↗
NASA NTRS2009

Transient Modeling and Analysis of a Metabolic Heat-Regenerated Temperature Swing Adsorption (MTSA) System for a PLSS

A Metabolic heat-regenerated Temperature Swing Adsorption (MTSA) system is being developed for carbon dioxide, water and thermal control in a lunar and martian portable life support system (PLSS). A previous system analysis was performed to evaluate the impact of MTSA on PLSS design. That effort was Mars specific and assumed liquid carbon dioxide (LCO2) coolant made from martian resources. Transient effects were not considered but rather average conditions were used throughout the analysis. This effort takes into further consideration the transient effects inherent in the cycling MTSA system as well as assesses the use of water as coolant. Standard heat transfer, thermodynamic, and heat exchanger methods are presented to conduct the analysis. Assumptions and model verification are discussed. The tool was used to perform various system studies. Coolant selection was explored and takes into account different operational scenarios as the minimum bed temperature is driven by the sublimation temperature of the coolant (water being significantly higher than LCO2). From this, coolant mass is sized coupled with sorbent bed mass because MTSA adsorption performance decreases with increasing sublimation temperature. Reduction in heat exchanger performance and even removal of certain heat exchangers, like a recuperative one between the two sorbent beds, is also investigated. Finally, the coolant flow rate is varied over the cycle to determine if there is a more optimal means of cooling the bed from a mass perspective. Results of these studies and subsequent recommendations for system design are presented.

Iacomini, Christie↗
NASA NTRS2010

Exhaustive Versus Randomized Searchers for Nonlinear Optimization in 21st Century Computing: Solar Application

We present a simple multi-dimensional exhaustive search method to obtain, in a reasonable time, the optimal solution of a nonlinear programming problem. It is more relevant in the present day non-mainframe computing scenario where an estimated 95% computing resources remains unutilized and computing speed touches petaflops. While the processor speed is doubling every 18 months, the band width is doubling every 12 months, and the hard disk space is doubling every 9 months. A randomized search algorithm or, equivalently, an evolutionary search method is often used instead of an exhaustive search algorithm. The reason is that a randomized approach is usually polynomial-time, i.e., fast while an exhaustive search method is exponential-time i.e., slow. We discuss the increasing importance of exhaustive search in optimization with the steady increase of computing power for solving many real-world problems of reasonable size. We also discuss the computational error and complexity of the search algorithm focusing on the fact that no measuring device can usually measure a quantity with an accuracy greater than 0.005%. We stress the fact that the quality of solution of the exhaustive search - a deterministic method - is better than that of randomized search. In 21 st century computing environment, exhaustive search cannot be left aside as an untouchable and it is not always exponential. We also describe a possible application of these algorithms in improving the efficiency of solar cells - a real hot topic - in the current energy crisis. These algorithms could be excellent tools in the hands of experimentalists and could save not only large amount of time needed for experiments but also could validate the theory against experimental results fast.

Sen, Syamal K.↗
NASA NTRS2012

Finding Near-Earth Asteroid (NEA) Destinations for Human Exploration: Implications for Astrobiology

The current number of known potential NEA targets for HSF is limited to those objects whose orbital characteristics are similar to that of the Earth. This is due to the projected capabilities of the exploration systems currently under consideration and development at NASA. However, NEAs with such orbital characteristics often have viewing geometries that place them at low solar elongations and thus are difficult to detect from the vicinity of Earth. While ongoing ground-based surveys and data archives maintained by the NEO Program Observation Program Office and the Minor Planet Center (MPC) have provided a solid basis upon which to build, a more complete catalog of the NEO population is required to inform a robust and sustainable HSF exploration program. Since all the present NEO observing assets are currently confined to the vicinity of the Earth, additional effort must be made to provide capabilities for detection of additional HSF targets via assets beyond Earth orbit. A space-based NEO survey telescope located beyond the vicinity of the Earth, has considerable implications for planetary science and astrobiology. Such a telescope will provide foundational knowledge of our Solar System small body population and detect targets of interest for both the HSF and scientific communities. Data from this asset will yield basic characterization data on the NEOs observed (i.e., albedo, size determination, potential for volatiles and organics, etc.) and help down select targets for future HSF missions. Ideally, the most attractive targets from both HSF and astrobiology perspectives are those NEAs that may contain organic and volatile materials, and which could be effectively sampled at a variety of locations and depths. Presented here is an overview of four space-based survey concepts; any one of which after just a few years of operation will discover many highly accessible NEO targets suitable for robotic and human exploration. Such a space-based survey mission will reveal incredible returns for several disciplines including: exploration, in situ resource utilization, planetary defense, and science. Of particular, interest to the scientific

Landis, Rob↗
NASA NTRS2006

Electrostatic Screen for Transport of Martian and Lunar Regolith

The Martian and Lunar Regolith contain fine particulate including those in the size range from 0.5 to 200 micron [1-2]. Martian dust can be transported and deposited by Aeolian processes, including "Dust Devils". Due to the ultra high vacuum (10e-12 Torr), transport of dust on the Moon is solely a result of collision/ballistic motion. Dust obscuration of solar cells is one of the primary factors limiting the duration of Martian missions, including the Mars Exploration Rovers. Dust contamination in vacuum seals is one of the primarily factors that limited lunar excursions during the Apollo missions. Controlled transportation of dust on Mars and the Moon is important for many reasons, including both contamination mitigation and in situ resource utilization (ISRU). Since both the monopole and dipole electrostatic moments result in non-trivial forces on particles in an electrostatic field, dust particles, whether charged or not, can be transported by electrostatic fields. In the electrostatic screen, alternating waveforms of voltage applied to patterned grids of electrodes will transport dust. The authors will show that the canonical methods for transporting dust via electrostatic screen can be readily applied to transport of Martian and Lunar regolith. Experiments have been performed in ambient, low humidity, Martian, and Lunar conditions. Screen parameters have been examined for application to each regolith, such as grid spacing, trace width, grid voltage, pulse pattern, pulse frequency, and coating type. The authors have also developed an electrostatic screen based on optically transparent conductors that can be placed over solar arrays, windows, visors, lenses, etc.

Immer, C.↗
NASA NTRS2013

Technology Development Roadmap: A Technology Development Roadmap for a Future Gravitational Wave Mission

Humankind will detect the first gravitational wave (GW) signals from the Universe in the current decade using ground-based detectors. But the richest trove of astrophysical information lies at lower frequencies in the spectrum only accessible from space. Signals are expected from merging massive black holes throughout cosmic history, from compact stellar remnants orbiting central galactic engines from thousands of close contact binary systems in the Milky Way, and possibly from exotic sources, some not yet imagined. These signals carry essential information not available from electromagnetic observations, and which can be extracted with extraordinary accuracy. For 20 years, NASA, the European Space Agency (ESA), and an international research community have put considerable effort into developing concepts and technologies for a GW mission. Both the 2000 and 2010 decadal surveys endorsed the science and mission concept of the Laser Interferometer Space Antenna (LISA). A partnership of the two agencies defined and analyzed the concept for a decade. The agencies partnered on LISA Pathfinder (LPF), and ESA-led technology demonstration mission, now preparing for a 2015 launch. Extensive technology development has been carried out on the ground. Currently, the evolved Laser Interferometer Space Antenna (eLISA) concept, a LISA-like concept with only two measurement arms, is competing for ESA's L2 opportunity. NASA's Astrophysics Division seeks to be a junior partner if eLISA is selected. If eLISA is not selected, then a LISA-like mission will be a strong contender in the 2020 decadal survey. This Technology Development Roadmap (TDR) builds on the LISA concept development, the LPF technology development, and the U.S. and European ground-based technology development. The eLISA architecture and the architecture of the Mid-sized Space-based Gravitational-wave Observatory (SGO Mid)-a competitive design with three measurement arms from the recent design study for a NASA-led mission after 2020-both use the same technologies. Further, NASA participation in an ESA-led mission would likely augment the eLISA architecture with a third arm to become the SGO Mid architecture. For these reasons, this TDR for a future GW mission applies to both designs and both programmatic paths forward. It is adaptable to the different timelines and roles for an ESA-led or a NASA-led mission, and it is adaptable to available resources. Based on a mature understanding of the interaction between technology and risk, the authors of this TDR have chosen a set of objectives that are more expansive than is usual. The objectives for this roadmap are: (1) reduce technical and development risks and costs; (2) understand and, where possible, relieve system requirements and consequences; (3) increase technical insight into critical technologies; and (4) validate the design at the subsystem level. The emphasis on these objectives, particularly the latter two, is driven by outstanding programmatic decisions, namely whether a future GW mission is ESA-led or NASA-led, and availability of resources. The relative emphasis is best understood in the context of prioritization.

Laser Interferometry Space Antenna↗
DOE OSTI2025

CALPHAD-based ICME design of single-step aging to enhance mechanical strength of WAAM Haynes 282

To match the strength of wire-arc additive manufactured Haynes 282 to its wrought counterpart via a single-step aging heat treatment, the CALPHAD (Calculation of Phase Diagrams) method is integrated with physics-based process-structure-property models and experimental validation. The integrated computational materials engineering (ICME) framework simulates the effects of aging on γ′ and M 23 C 6 precipitation and the resulting yield strength. To improve simulation reliability, the interfacial energies between γ/γ′ and γ/M 23 C 6 carbides were estimated by comparison with precipitation kinetic modeling and measured precipitate sizes. γ′ and M23C6 were found to precipitate simultaneously between 640 and 860 °C, producing microstructures similar to those produced by two-step aging. The optimal γ′ size for peak yield stress was calculated to be 20–23 nm. WAAM Haynes 282 aged at 780 °C for 50 h exceeded the mechanical performance of its wrought counterpart subjected to two-step aging, though desired properties can also be achieved at 800 °C for 16 h or less. The error in yield strength is less than 20 MPa, demonstrating good agreement between the modeling framework and experiments. Creep studies showed that WAAM Haynes 282 exceeded the calculated rupture time, reaching 481 h. This proposed methodology can accelerate the design of aging heat treatments for any γ′-strengthened nickel-base alloy, minimizing the resources required for trial-and-error experiments.

CALPHAD↗
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

SQUARE: Strategic Quantum Ancilla Reuse for Modular Quantum Programs via Cost-Effective Uncomputation

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Furthermore, our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

compiler optimization↗