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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sparse Linear Solvers for Large-scale Electromagnetic Transient Simulations

Linear solvers form the basis for electromagnetic transient (EMT) simulations. There is a need to speed up EMT simulations as larger regions are analyzed using EMT simulations. For the same, the performance of linear solvers plays an important role. Exploiting the sparsity of the matrices generated in EMT simulations could assist with speed-up. Scalability is also crucial as power grids expand, demanding solutions capable of accommodating the increasing system size. Recent studies from the North American Electric Reliability Corporation (NERC) increasingly emphasize that EMT simulation models of the power grid will grow larger with the inclusion of power electronics components. Parallelisms in sparsity patterns exploit modern central processing units (CPUs), multi-core CPUs, and graphics processing units (GPUs) architectures in sparse solver designs. Therefore, this paper explores publicly available existing linear solvers and investigates their efficiency in large-scale power grid simulations. A large-scale power grid is developed by increasing the size of the IEEE 39 bus test system to up to 39000 bus systems.

Hsu, Kuan-Chieh↗
DOE OSTI2022

Small Hydropower Interconnections: Best Practices

Small hydropower projects have been the predominant source of capacity growth of U.S. hydropower for more than a decade, and they present the most cost-effective and environmentally permissible avenues for hydropower growth (DOE 2016; Johnson et al. 2018). However, interconnection to electricity distribution and transmission grids is a persistent barrier due to cost surprises and schedule overruns. As a culmination to research into the status and requirements of small hydropower interconnection across the United States, this paper presents the best practices for setting interconnection standards that can improve the process for small hydropower developers. As part of the analysis, the interconnection costs are compared between small hydropower, solar, and wind. The analysis of the small hydropower interconnection landscape across the United States was carried out by Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) with support from the U.S. Department of Energy Water Power Technologies Office. The research team was guided by a Technical Advisory Group (TAG) and gleaned data from publicly available sources, such as the HydroSource database (ORNL 2020) and interconnection queues hosted by utilities, balancing authorities, independent system operators (ISOs), and regional transmission organizations (RTOs). The results of this work are shared in a series of papers detailing the state of small hydropower in the United States (“Small Hydropower Interconnections: Small Hydropower in the United States”), the variety of state interconnection processes to connect power generators with the grid (“Small Hydropower Interconnections: State Interconnection Processes”), and an analysis of the interconnection processes (“Small Hydropower Interconnections: Analysis of Interconnection Processes”). In this, the final paper in the series, best practices for interconnection processes (“Small Hydropower Interconnections: Best Practices”) are identified from the solar energy and distributed wind energy industries that are transferrable to small hydropower development. This information will help overcome barriers to future small hydropower development.

13 HYDRO ENERGY↗
DOE OSTI2021

Toward exascale whole-device modeling of fusion devices: Porting the GENE gyrokinetic microturbulence code to GPU

GENE solves the five-dimensional gyrokinetic equations to simulate the development and evolution of plasma microturbulence in magnetic fusion devices. The plasma model used is close to first principles and computationally very expensive to solve in the relevant physical regimes. In order to use the emerging computational capabilities to gain new physics insights, several new numerical and computational developments are required. Here, we focus on the fact that it is crucial to efficiently utilize GPUs (graphics processing units) that provide the vast majority of the computational power on such systems. In this paper, we describe the various porting approaches considered and given the constraints of the GENE code and its development model, justify the decisions made, and describe the path taken in porting GENE to GPUs. We introduce a novel library called gtensor that was developed along the way to support the process. Performance results are presented for the ported code, which in a single node of the Summit supercomputer achieves a speed-up of almost 15× compared to running on central processing unit (CPU) only. Typical GPU kernels are memory-bound, achieving about 90% of peak. Our analysis shows that there is still room for improvement if we can refactor/fuse kernels to achieve higher arithmetic intensity. We also performed a weak parallel scalability study, which shows that the code runs well on a massively parallel system, but communication costs start becoming a significant bottleneck.

Germaschewski, K. (ORCID:0000000284956354)↗
NASA NTRS1983

Simplified power processing for ion-thruster subsystems

A review of the thruster/power-processor-interface requirements for (mercury and inert gas) ion-thrusters, an evaluation of various approaches to simplifying the power-processor circuitry, and the test results of the recently developed 8-cm mercury-ion-thruster simplified power-processor unit (SPPU) are presented. The SPPU demonstrates the feasibility of stable thruster operation using highly simplified power-processing techniques and achieves an approximately tenfold reduction in the electronic parts count when compared to the existing power-processor unit (PPU) used in the Hughes/NASA Lewis Research Center 8-cm-diameter (mercury) Ion Auxiliary Propulsion Subsystem (IAPS).

Wessel, F. J.↗
DOE OSTI2023

An automated and portable method for selecting an optimal GPU frequency

Power consumption poses a significant challenge in current and emerging graphics processing unit (GPU) enabled high-performance computing systems. In modern GPUs, dynamic voltage frequency scaling (DVFS) appears to be a reliable control to regulate power consumption and performance. However, the DVFS design space is large - hence, brute-force approaches are infeasible to select the optimal frequency. Furthermore, no single frequency can be universally optimal for applications with varying computational intensities. Thus, the application's complexity and the availability of a wide range of frequency settings are a challenge in selecting the optimal frequency configuration for a given GPU workload. To that end, this paper proposes a systematic approach that consists of three steps. The feature characterization study identifies the fine-grain GPU utilization metrics that influence the power consumption and execution time of a given workload. To understand the performance, power, and energy consumption behaviors of a workload across GPU's DVFS design space, we derived analytical power and performance models using the identified fine-grain features. Here, it is shown that the same set of GPU utilization metrics can estimate both the power consumption and execution time while being agnostic of changes to frequency and input sizes. Applying a power control with the single objective of reducing power may cause performance degradation, leading to more energy consumption. A multi-objective approach is proposed to select the optimal GPU DVFS configuration for a workload that reduces power consumption with negligible degradation in performance. The evaluation was conducted using SPEC ACCEL benchmarks and three real applications - NAMD LAMMPS, and LSTM on NVIDIA GV100, GA100, and AMD MI210 GPUs. On average, real applications showed 29.6% energy savings with a performance loss of 5.2% on GA100 and 22.6% energy savings with a performance loss of 4.7% on GV100. Moreover, the proposed models are portable to real applications, GPU architectures, and vendors, and require metric collection at only the default frequency rather than all supported DVFS configurations. Additionally, we conducted a comparison between our models and the GPU assembly instructions (PTX)-based static models. The results revealed a significant reduction in the average error rates, with a decrease from 19.7% to 3.1% for power models and from 29.4% to 5.2% for performance models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Control Strategies and Validation in the Hybrid Optimization and Performance Platform (HOPP)

The Hybrid Optimization and Performance Platform (HOPP) is a tool that simulates hybrid power plants in various configurations, and also calculates the financial feasibility of these plants. This report outlines an overview of HOPP and the energy storage dispatch strategies available. It then presents three case studies which demonstrate different applications of HOPP. The first case looks at the profitability of hybrid power plants in different locations in the USA. The second case examines the availability of hybrid power plants to provide energy reliability services. The third case presents a plant that produces both hydrogen and electricity, and demonstrates a dispatch strategy that chooses the most profitable energy vector based on price signals. The next section shows the validation of HOPP on operational data, using data from both unit-scale and utility-scale power plants. This validation process demonstrated that HOPP can simulate the power output of both wind and solar PV plants at both scales with comparable fidelity to an existing commercial software tool. Finally, HOPP is applied in a field test which applies an optimal dispatch strategy to a physical battery in a unit-scale hybrid plant at NREL. HOPP's optimal dispatch strategy, applied in a real-world setting, improved this hybrid plant's ability to meet a load signal while minimizing operational costs.

14 SOLAR ENERGY↗
DOE OSTI2021

Cryogenic Carbon Capture™ Technoeconomic Analysis

The Cryogenic Carbon Capture™ (CCC) process significantly decreases cost and energy demands for CO 2 separation and pressurization to 150 bar compared to alternatives. The process is a post-combustion technology that cools CO 2 -laden flue gas to desublimation temperatures (-100 to -135 °C), separates solid CO 2 —that forms from the flue gas—from the light gases, uses the cold products to cool incoming gases in a recuperative heat exchanger, compresses the solid/liquid CO 2 to final pressures (100–200 bar), and delivers a compressed CO 2 stream separated from an atmospheric pressure light-gas stream. The overall energy and economic costs are about 30-50% lower than most competing processes that involve air separation units (ASUs), solvents, or similar technologies. In addition, the CCC process enjoys several ancillary benefits, including (a) it is a minimally invasive Bolton technology, (b) it provides highly efficient removal of most pollutants (Hg, SOx, NO 2 , HCl, etc.), and (c) possible energy storage capacity. This report outlines the process details and economic and energy comparisons relative to other well-documented alternatives. This paper presents the results of a detailed techno-economic comparison of CCC with amine-based systems. The comparison uses identical financial and economic assumptions similar process assumptions as the detailed analyses published by US DOE in the greenfield analysis. Specifically, the comparison assumes power plants that produce the same net output, one equipped with and a second without carbon capture. Separately, the paper compares similar analyses for retrofitting existing systems using typical plant characteristics in the US (initial capital costs have been paid, high plant utilization), though there are no DOE estimates available for direct comparison. Financial and technical assumptions for all comparisons are maintained as close to the DOE reference studies as possible. The results demonstrate about 30-50% lower costs and energy demands for capture from greenfield coal plants. Natural gas plants produce substantially lower CO 2 concentrations which makes the cost of capturing a ton of CO 2 at the same capture rate as the coal plant higher for all processes while the cost of CO 2 capture per unit of power generation is lower. However, CCC maintains about the same absolute energy and cost advantages for NG as for coal compared to amine systems. Finally, the costs of retrofitting a station are compared to those of building a new station with and without capture. The retrofit costs are comparable to (slightly lower than) new plant costs without capture. In all cases operating and capital cost comparisons show that the CCC process can be retrofitted to a variety of plants to cost effectively reduce CO 2 emissions. Further process integration into the upstream processes and unique process features like water recovery, and integrated energy storage bring the effective cost of carbon capture using the CCC process down further and increase its advantages over alternatives. This technoeconomic analysis shows that the CCC process has the potential to the be lowest cost carbon capture technology under development today.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Pilot-Scale Testing of an Integrated Circuit for the Extraction of Rare Earth Minerals and Elements from Coal and Coal Byproducts Using Advanced Separation Technologies

The primary objective of this project was to develop and demonstrate an integrated pilot-scale circuitry for recovering high-value rare earth elements (REEs) from coal and coal byproducts. The target performance was to produce a mixed REE product with content of at least two percent by weight on a dry mass basis in a cost-effective and environmentally benign manner. During the first nine months of the project period (Phase 2 Budget Period 2), pilot plant construction was completed including all field site startup activities such as permitting, engineering design, procurement/bidding, unit fabrication, site construction, equipment installation, module assembly, safety training, and circuit shakedown. During the remaining 21 months of project period (Phase 2 Budget Period 3), detailed field-testing activities were performed including feedstock sample collection and preparation, exploratory testing, circuit modification, detailed parametric study, and performance optimization. A detailed techno-economic analysis was performed based on the pilot plant testing findings which provided various scenarios for REE production. The project successfully accomplished the proposed target performance by producing mixed rare earth oxide (REO) with greater than 90% purity by weight in a continuous pilot scale operation from two distinctly different coarse refuse materials (i.e., West Kentucky No. 13 and Fire Clay coal seams), and at least three secondary sources (i.e., heap leach process and naturally formed acid mine drainage system). Project partners included the University of Kentucky, Virginia Tech, West Virginia University, Alliance Coal, Blackhawk Mining, Mineral Refining Company, and Mineral Separation Technologies. The pilot scale test facility was constructed at a former mining complex owned by Alliance Natural Resource Partners (Alliance Coal). The site was rehabilitated to accommodate the equipment installation, construction and fabrication, electrical power requirement, water line management and containment. The process units constructed and installed included X-ray sorting unit, crushing and grinding unit, physical separation unit, acid leaching unit, solvent extraction unit, and wastewater management unit. A rare earth mineral concentration unit was constructed as a standalone unit for flexible operation. A detailed environmental assessment and control plan was carried out to identify and quantify any potential impacts of the pilot-scale processing circuitry on the human and eco-system health and well-being. Corresponding mitigation strategies and control measures were provided. A conceptual flowsheet was developed to effectively remove thorium and uranium from high purity rare earth oxide mix or any potential radionuclide enriched stream. The two distinct feedstock materials were secured from the Blackhawk Mining Complex in eastern Kentucky where the Fire Clay (Hazard No. 4) seam is processed. The West Kentucky No. 13 (Baker) coarse refuse material was collected from an active process stream at an Alliance coal preparation plant located in western Kentucky. Characterization analysis indicated that both of feed materials generated from the two sources contained >300 ppm of TREEs on a dry whole mass basis which met the requirements for a qualified feed stock. The two feedstocks were further upgraded using a dual x-ray sorter to prepare the feed material for hydrometallurgical circuit. Thermal treatment on feed material prior to leaching was found to: 1) improve the leaching recovery of REEs, 2) increase the leaching kinetics, and 3) allow the leaching reaction to occur at lower acidity. Roasting at 600°C was selected as the pre-treatment condition for both West Kentucky No. 13 and Fire Clay coarse refuse material. Over 40% of leaching recovery was achieved by roasting West Kentucky No. 13 material having a top particle size of 3 mm in the pilot scale operation using 1.2M sulfuric acid leaching at 75OC. Initial pilot scale testing involved continuous operation of the pilot plant for 94 hours. The leaching unit was operated at solid-to-liquid ratio of 1 to 10 (w/v) using 0.5M sulfuric acid solution at a temperature of 75°C. The continuous solvent extraction circuit utilized rougher and cleaner units with DEHPA and TBP as the extractants. An innovative stripping circuit was developed to accumulate the REE concentration in the stripping solution to a level above 600 ppm. A bleed stream from the recycled strip solution was treated using oxalic acid precipitation which produced a high grade rare earth oxalate. The oxalate product was roasted to remove the oxalate which produced a rare earth oxide product having a purity greater 90%. Due to high concentrations of contaminant ions in the pregnant leach solution (PLS), a modified flowsheet was developed that involved pre-concentration of the REEs using multiple stages of precipitation and redissolution. The advantage of this process was improved removal of contamination before the downstream purification process and a significant cost reduction relative to the circuit that utilized the solvent extraction process. The modified circuitry included processes involving leaching, multistage precipitation, redissolution, and oxalate precipitation followed by roasting of the oxalate product. The circuit produced a mixed REO that was 92.96% pure from the initial test. A detailed parametric test plan was carried out which involved varying key parameters including solids feed rate, acid flowrate, acid concentration, multistage precipitation pH, redissolution pH, oxalate precipitation dosage and pH. The response variables included REE recovery, contaminant recovery, REO product grade and overall chemical consumption. Test results indicated that the acid-to-solid ratio is the key parameter to leaching efficiency as performance deteriorated with an increase in solids concentration. The optimal pH determined for REE precipitation and redissolution was 6.5 and 2.5, respectively. Additional tests were conducted to further improve the flowsheet. Recirculating a portion of the PLS to the feed of the leach tanks improved the leaching performance by lowering the pH of the leaching system and reducing the contamination recovery by shortening the residence time. Moreover, the removal of Al prior to REE precipitation significantly reduced the oxalic acid consumption in the oxalate precipitation circuit. The modified circuit produced over 90% grade REO by weight from both West Kentucky No. 13 and Fire Clay coarse refuse material in pilot scale continuous test programs. A case analysis model was developed to project the REE and major contaminants concentration in each PLS stream based on the leaching condition, pH cut point, and oxalic acid dosage. A correlation was established using empirical and semi-empirical models. Using the models, chemical consumption required for each stage was predicted based on the projected performance of the hydrometallurgy circuit. After identifying the optimum conditions, validation tests were carried out for the treatment of both West Kentucky No. 13 and Fire Clay coarse refuse materials in the pilot plant. The actual circuit performance and chemical consumptions were very close to the model predictions. Other than the two coarse refuse sources, several secondary feedstocks were also tested in the pilot plant facility. A “heap leach” system was constructed using the coarse refuse material generated from cleaning the West Kentucky No. 13 seam coal. Using the two stage SX rougher and cleaner circuit, a concentrate with a grade >90% REO was produced while recovering >97% of the REEs from the heap leach PLS. Naturally generated acid mine drainage (AMD) from West Kentucky No.13 mine was processed using the multistage precipitation circuit in the pilot plant in a test conducted for a period of 32 hours. The final grade of the mix RE oxide produced from the AMD was 90.84% with an overall circuit recovery of 64%. The primary source of REE was the selective precipitation steps involving iron and aluminum rejection. The hydrophobic-hydrophilic separation (HHS) process was proven to effectively recover coal from fine waste materials. For REM recovery, the HHS process was able to produce concentrates at grades of approximately 1.8% REE on an ash basis; however, recovery values were typically low, <10%, under the optimal conditions determined in the laboratory-scale testing. Staged testing of the pilot-scale HHS process for coal recovery and semi-continuous laboratory testing for REM testing showed that a total concentration ratio of more than 15x was observed for the REM recovery process. A circuit simulation package was developed for REE extraction and purification using a spreadsheet-based platform (Microsoft Excel). The REESim circuit simulation package is configured to track the mass and volume flows of components passing through a series of unit operations specified and configured by the user. The mass rates can then be utilized by the user to determine important performance indicators such as product mass yields, concentrate purity levels, element-by-element recoveries, and so forth. The techno-economic analysis showed that the roasting and leaching operations were the most expensive capital items, each contributing approximately 30% to the total capital cost. One notable contributor to the high production costs was the low REE recovery observed in the pilot scale trials. The product basket price was shown to have a strong influence on the economic viability of the scenarios, with the scandium price being the most significant influencer. Operating cost was shown to be extremely sensitive to REE recovery, REE feed grade, and leaching acid consumption. An analysis of ten different scenarios for a 500 t/h commercial operation revealed that three were economically favorable, producing internal rates of return varying from 27.7% to 33.1% and payback periods of 4 to 5 years. The project successfully developed and demonstrated a process to recover REEs from coal and coal byproducts in a pilot-plant operation which consistently produced over 90% grade REO mix from varies types of feedstocks. Commercialization analysis showed that the technology readiness level successfully achieved TRL 6 at the end of the project and demonstrated the need and the potential for scaling the process to further advance the technologies toward the goal of providing a domestic supply of REEs at a commercial scale.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Sorbent Based Post-Combustion CO 2 Slipstream Testing

TDA Research, Inc. has developed a low-cost sorbent (alkalized alumina) based technology for post-combustion CO 2 capture. The sorbent runs in an isothermal process for adsorption and regeneration. Neither temperature swing nor pressure swing is needed. TDA designed a system which operated 10 fixed beds to simulate a moving bed process. The flow pattern was optimized to minimize the steam usage for regeneration. An excellent sorbent (Batch 1) was also developed with collaboration with our partner. The sorbent degraded after long term operation. We developed a reprocessing procedure, which can be conducted in situ, to restore the sorbent capture capacity as the fresh sorbent after running for about 1250 hours. The reprocessing extended the sorbent longevity significantly. TDA designed a pilot unit (40’ x 32’ x 11.5’), processing flue gas equivalent to 0.5 MW of power generation. It had 10 beds and each bed could hold 1.75 m 3 of sorbent. We worked with Springs Fabrication, Inc. to complete the construction of the pilot unit. It was then shipped and installed at NCCC. The pilot unit was kept running in 24-hour mode when the flue gas and steam were available. It could run automatically without operator on site. Parametric and long-term (2 months) tests were carried out successfully. The results showed that TDA’s process can achieve 90% capture and 95% CO 2 purity for both coal and NG flue gases. For coal flue gas, the system reached performance target when processing up to 0.62 MW flue gas, 24% higher than the design capacity. Thus, capital cost could be saved on the reactors and sorbent. The strip air flow was designed to be 0.25 of that of the flue gas. The test data showed the strip/flue ratio can be reduced to as little as 0.18, which saves the power consumption for the strip air blower. The pressure drop was found to be lower than what the empirical equation calculated. The sorbent still had 91.7% of original capacity after 3-month test. With the data from the pilot test, we updated the TEA. For a 550-MW e supercritical coal fired power plant with CO 2 capture, the capture cost for TDA’s process is $34.9/tonne CO 2 captured, which meets DOE’s goal of $40/tonne and is 17.1% less than the DOE baseline Case 12. Therefore, TDA’s process has a good potential for commercialization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Carbon capture, utilization, and storage hub development on the Gulf Coast

Abstract The Gulf Coast of the United States hosts diverse power generation, refining, and petrochemical processing facilities, resulting in the nation's largest volumetric concentration of industrial CO 2 emissions, rivaled only by the Ohio River Valley. These emissions sources are concentrated in specific industrial clusters that allow combining emissions streams to achieve economies of scale. The region is currently undergoing globally significant industrial expansion and investment as a result of abundant and inexpensive regional unconventional natural gas availability, and is a growing exporter of liquefied natural gas (LNG). Opportunities to integrate CO 2 emission management within the diverse energy chains in the region are volumetrically significant and include both concentrated and dilute sources. Significant examples of capture, transport, and storage exist. Offshore storage is particularly attractive, as it provides simplified land leasing models (single governmental land owner), proven reservoir quality, and presents fewer risks to both protected groundwater and populated areas. Projects can now take advantage of recently expanded opportunities under section 45Q of the Internal Revenue Service tax code. The region continues to evolve as an active carbon‐handling hub, and is uniquely suited to justify additional investment in carbon capture, utilization, and storage (CCUS) technologies via a large‐scale integrated project development. Continued development of integrated projects will allow the region to continue to grow economically within its strong fossil‐fuel handling competence focus while advancing low‐carbon energy technologies that maintain globally competitiveness. © 2021 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley & Sons Ltd.

45Q↗
DOE OSTI2020

High-performance computing in water resources hydrodynamics

In this work, we present a vision of future water resources hydrodynamics codes that can fully utilize the strengths of modern high-performance computing. The advances to computing power, formerly driven by the improvement of central processing unit processors, now focus on parallel computing and, in particular, the use of graphics processing units (GPUs). However, this shift to a parallel framework requires refactoring the code to make efficient use of the data as well as changing even the nature of the algorithm that solves the system of equations. These concepts along with other features such as the precision for the computations, dry regions management, and input/output data are analyzed in this paper. A 2D multi-GPU flood code applied to a large-scale test case is used to corroborate our statements and ascertain the new challenges for the next-generation parallel water resources codes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2010

Using Multi-Core Systems for Rover Autonomy

Task Objectives are: (1) Develop and demonstrate key capabilities for rover long-range science operations using multi-core computing, (a) Adapt three rover technologies to execute on SOA multi-core processor (b) Illustrate performance improvements achieved (c) Demonstrate adapted capabilities with rover hardware, (2) Targeting three high-level autonomy technologies (a) Two for onboard data analysis (b) One for onboard command sequencing/planning, (3) Technologies identified as enabling for future missions, (4)Benefits will be measured along several metrics: (a) Execution time / Power requirements (b) Number of data products processed per unit time (c) Solution quality

multi-core↗
NASA NTRS1980

Storage peak gas-turbine power unit

A storage gas-turbine power plant using a two-cylinder compressor with intermediate cooling is studied. On the basis of measured characteristics of a .25 Mw compressor computer calculations of the parameters of the loading process of a constant capacity storage unit (05.3 million cu m) were carried out. The required compressor power as a function of time with and without final cooling was computed. Parameters of maximum loading and discharging of the storage unit were calculated, and it was found that for the complete loading of a fully unloaded storage unit, a capacity of 1 to 1.5 million cubic meters is required, depending on the final cooling.

Tsinkotski, B.↗
DOE OSTI2020

Recent Developments in the General Atomic and Molecular Electronic Structure System

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Scaleup and Site-Specific Engineering Design for Global Thermostat Direct Air Capture Technology

The overall goal of the project is completion of an initial design of a commercial-scale, Carbon Capture, Utilization, and Storage Direct Air Capture (CCUS-DAC) plant design at three different sites that captures a net of at least 100,000 tonnes per year (TPY) carbon dioxide (CO 2 ) from the atmosphere and considers compression and conditioning of the captured CO 2 for purpose of pipeline transportation to different geological formation sites for deep well injection and underground storage. In addition to the leading system consisting of a scaled-up Global Thermostat DAC unit, overall plant design includes a combined Heat and Power (CHP) unit integrated with a conventional liquid amine-based carbon capture system (90% capture) and compression facilities. These are considered balance of plant (BOP) systems and are required to provide low carbon-intensity steam and power to the DAC process. A second approach involving provision of DAC units modified to directly capture emissions from the CHP unit was initially assessed as an alternative and it was determined to be less mature than considered approach and not included in the scaled-up plant design efforts. Three geographically diverse continental United States locations were selected to better understand the effect of local/regional ambient conditions on scaled-up DAC system performance and project costs: Bucks, Alabama (hot wet climate), Odessa, Texas (dry hot climate), and Goose Creek, Illinois (mid continental climate). The team focused on initial engineering design activities, including the development of project design criteria, initiation of site-specific studies and investigations, completion of DAC system process and equipment design, and definition of balance of plant (BOP) engineering. The purpose of the activities were to develop Technoeconomic Analysis (TEA), Life-Cycle Analysis (LCA), and Environmental, Health, and Safety (EH&S) analysis, and Business Case Analysis (BCA) to validate that the project engineering and scale-up plans of the DAC systems, at each of the three distinct case studies considered, are technically, economically, and environmentally feasible for commercial-scale operation.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS2022

AMD Radeon e9173 Low Power PCIE GPU Single Event Effects Test Report

The AMD Radeon Embedded e9170 Graphics Processing Unit (GPU), notably the e9173 Peripheral Component Interconnect Express (PCIE) variant, is of interest to Artemis generation programs with requirements for graphics rendering, compute, artificial intelligence (Ai) with a constraints-requiring piece-part procurement and power consumption of less than 50W. In addition to collecting heavy ion data on this device, a secondary purpose of this test campaign was to validate video capture hardware and software workflows used with GPU, microprocessor and system-on-chip device testing. Five (5) test patterns from the NEPP Processor Enclave (NPE) test suite were used with the e9173. The test patterns covered the operating system’s (OS) idle contribution towards the cross section, matrix math using tensorflow-rocm, two artificial intelligence models developed at NASA GSFC, and an industry standard GPU benchmarking application called Mesa GLXGears.

NASA Technical Memorandum (TM) test report for pos↗
DOE OSTI2023

Experimental Assessment of Mammalian Lipidome Complexity Using Multimodal 21 T FTICR Mass Spectrometry Imaging

Herein, we assess the complementarity and complexity of data that can be detected within mammalian lipidome mass spectrometry imaging (MSI) via matrix-assisted laser desorption ionization (MALDI) and nanospray desorption electrospray ionization (nano-DESI). We do so by employing 21 T Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) with absorption mode FT processing in both cases, allowing unmatched mass resolving power per unit time (≥613k at m/z 760, 1.536 s transients). While our results demonstrated that molecular coverage and dynamic range capabilities were greater in MALDI analysis, nano-DESI provided superior mass error, and all annotations for both modes had sub-ppm error. Taken together, these experiments highlight the coverage of 1676 lipids and serve as a functional guide for expected lipidome complexity within nano-DESI-MSI and MALDI-MSI. To further assess the lipidome complexity, mass splits (i.e., the difference in mass between neighboring peaks) within single pixels were collated across all pixels from each respective MSI experiment. The spatial localization of these mass splits was powerful in informing whether the observed mass splits were biological or artificial (e.g., matrix related). Mass splits down to 2.4 mDa were observed (i.e., sodium adduct ambiguity) in each experiment, and both modalities highlighted comparable degrees of lipidome complexity. Further, we highlight the persistence of certain mass splits (e.g., 8.9 mDa; double bond ambiguity) independent of ionization biases. Here, we also evaluate the need for ultrahigh mass resolving power for mass splits ≤4.6 mDa (potassium adduct ambiguity) at m/z > 1000, which may only be resolved by advanced FTICR-MS instrumentation.

21T-FTICR-MS↗