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DOE OSTI2021

Performance of a Natural Gas Solid Oxide Fuel Cell System With and Without Carbon Capture

The fuel cell program at the United States Department of Energy (DOE) National Energy Technology Laboratory (NETL) is focused on the development of low-cost, highly efficient, and reliable fossil-fuel-based solid oxide fuel cell (SOFC) power systems that can generate environmentally-friendly electric power with at least 90 percent carbon capture. NETL’s SOFC technology development roadmap is aligned with near-term market opportunities in the distributed generation sector to validate and advance the technology while paving the way for utility-scale natural gas (NG)- and coal-derived synthesis gas-fueled applications via progressively larger system demonstrations. The present study represents a part of a series of system evaluations being carried out at NETL to aid in prioritizing technological advances along research pathways to the realization of utility-scale SOFC systems, a transformational goal of the fuel cell program. In particular, the system performance of utility-scale NG fuel cell (NGFC) systems with and without carbon dioxide (CO2) capture is presented. The NGFC system analyzed features an external auto-thermal reformer (ATR) feeding the fuel to the SOFC system consisting of planar anode-supported SOFC with separated anode and cathode off-gas streams. In systems with CO2 capture, an air separation unit (ASU) is used to provide the oxygen for the ATR and for the combustion of unutilized fuel in the SOFC anode exhaust along with a CO2 purification unit to provide a nearly pure CO2 stream suitable for transport for usage in enhanced oil recovery operations or for storage in underground saline formations. Remaining thermal energy in the exhaust gases is recovered in a bottoming steam Rankine cycle while supplying any process heat requirements. A reduced order model (ROM) developed at the Pacific Northwest National Laboratory (PNNL) is used to predict the SOFC performance. The ROM, while being computationally effective for system studies, provides other detailed information about the state of the stack, such as the internal temperature gradient, generally not available from simple performance models often used to represent the SOFC. Such additional information can be important in system optimization studies to preclude operation under off-design conditions that can adversely impact overall system reliability. The NGFC system performance was analyzed by varying salient system parameters, including the percent of internal (to the SOFC module) NG reformation—ranging from 0 to 100 percent—fuel utilization, and current density. The impact of advances in underlying SOFC technology on electrical performance was also explored.

solid oxide fuel cell (SOFC), natural gas fuel cel↗

DOE OSTI2024

Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs

Molecular simulation is an invaluable tool to predict and understand the usage of metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges, commonly obtained from density functional theory (DFT) calculations, are often required to model the electrostatic interactions between the MOF and adsorbates, especially when the adsorbates have dipole or quadrupole moments, such as water and CO 2 . Machine learning (ML) models have been previously employed to predict partial charges and avoid the computational cost associated with DFT calculations. However, previous ML models suffer from small training data sets, which limit their scope of application. In this work, we introduce two novel machine learning models, PACMOF2-neutral and PACMOF2-ionic, aimed at predicting the density-derived electrostatic and chemical (DDEC6) partial atomic charges for both neutral and ionic MOFs. These models not only yield DFT-level accuracy at a fraction of the computational cost but also demonstrate a remarkable improvement in prediction of adsorption, as validated with grand canonical Monte Carlo simulations. Furthermore, the robustness and fast computational time of the PACMOF2 models, along with their transferability to other porous materials such as covalent organic frameworks and zeolites, underscores their potential in high-throughput screening of MOFs for diverse applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Developing Partnership between San Jose State University and DOE Lawrence Livermore National Laboratory to Enhance Climate Research Equity and Inclusion

One of the key objectives of this project was to develop partnership between San Jose State University (SJSU) and the Lawrence Livermore National Laboratory (LLNL), a US Department of Energy (DOE) funded national laboratory. Both institutions are closely located within the San Francisco Bay Area in California and their researchers share overlapping research interests and expertise related to Earth system sciences. By leveraging their connections with LLNL, faculty and students from SJSU gained exposure to state-of-the-art observations and simulations related to Earth system sciences, including but not limited to the usage of the facility data provided by the DOE Atmospheric Radiation Measurement (ARM) program and data analysis techniques for interpreting and analyzing the DOE Energy Exascale Earth System Model (E3SM) simulations.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

Analysis of physical-chemical processes governing SSME internal fluid flows

The basic issues concerning the physical chemical processes of the Space Shuttle Main Engine are discussed. The objectives being to supply the general purpose CFD code PHOENICS and the associated interactive graphics package - GRAFFIC; to demonstrate code usage on SSME related problems; to perform computations and analyses of problems relevant to current and future SSME's; and to participate in the development of new physical models of various processes present in SSME components. These objectives are discussed in detail.

Singhal, A. K.↗

NASA NTRS2019

Using Machine-Learning to Dynamically Generate Operationally Acceptable Strategic Reroute Options

The newly developed Trajectory Option Set (TOS), a preference-weighted set of alternative routes submitted by flight operators, is a capability in the U.S. traffic flow management system that enables automated trajectory negotiation between flight operators and Air Navigation Service Providers. The objective of this paper is to describe and demonstrate an approach for automatically generating pre-departure and airborne TOSs that have a high probability of operational acceptance. The approach uses hierarchical clustering of historical route data to identify route candidates. The probability of operational acceptance is then estimated using predictors trained on historical flight plan amendment data using supervised machine learning algorithms, allowing the routes with highest probability of operational acceptance to be selected for the TOS. Features used describe historical route usage, difference in flight time and downstream demand to capacity imbalance. A random forest was found to be the best performing algorithm for learning operational acceptability, with a model accuracy of 0.96. The approach is demonstrated for an historical pre-departure flight from Dallas/Fort Worth International Airport to Newark Liberty International Airport.

Evans, Antony↗

NASA NTRS2019

Using Machine-Learning to Dynamically Generate Operationally Acceptable Strategic Reroute Options

Evans, Antony↗

NASA NTRS2022

Impact of Future Low-Emissions Combustor Technology on Acoustic Scaling Laws

The overall goal of a recent research project at the Raytheon Technologies Research Center, under National Aeronautics and Space Administration sponsorship, was to develop a first-ofits-kind database of detailed unsteady measurements characterizing noise sources of far-term advanced low-emissions aero-combustors. The program addressed the need for fundamental combustion-noise experiments which, in the near term, enable improvements to reduced-order models for use in system level noise assessments at the preliminary design stage for advanced air transport vehicles. In addition, optical measurement techniques were refined and validated for usage at the higher pressures and temperatures relevant to future combustor designs. In the long term, results from this program can be utilized to validate high-fidelity prediction methods suited for detailed multi-disciplinary acoustics/emissions combustor design. This paper concentrates on one aspect of the overall project, namely an examination of the legacy scaling laws for broadband combustor noise.

aeroacoustics, turbomachinery noise, combustor noi↗

NASA NTRSDate not supplied

Impact of Future Low-Emissions Combustor Technology on Acoustic Scaling Laws

The work is a summary and further analysis of unlimited-rights acoustic data acquired under NRA Contract NNC16CA39C (September 2016 - November2019) with United Technologies (now Raytheon Technologies) Research Center, East Hartford, Connecticut. NASA/CR-20205011099/VOL1, https://ntrs.nasa.gov/citations/20205011099. The overall goal of the Contract was to develop a first-of-its- kind database of detailed unsteady measurements characterizing noise sources of far-term advanced low-emissions aero-combustors. The program addressed the need for fundamental combustion-noise experiments which, in the near term, enable improvements to reduced-order models for use in system level noise assessments at the preliminary design stage for advanced air transport vehicles. In addition, optical measurement techniques were refined and validated for usage at the higher pressures and temperatures relevant to future combustor designs. In the long term, results from this program can be utilized to validate high-fidelity prediction methods suited for detailed multi-disciplinary acoustics/emissions combustor design. This presentation concentrates on one aspect of the overall project, namely an examination of the legacy scaling laws for broadband combustor noise.

aeroacoustics, turbomachinery noise, combustor noi↗

DOE OSTI2021

Codon2Vec v1.0

Background: Codon2Vec is an embedding neural network that predicts 'high' or 'low' gene expression directly from the protein-coding sequences. Embedding neural networks are commonly used for natural language processing (NLP) applications. Analogous to how an English sentence is a string of words, a gene can be thought of as a string of codons. Similar to how NLP neural networks model English sentences as a non-random sequence of words, we considered a coding sequence as a non-random non-overlapping array of codons (k-mers of length = 3). Value Proposition: - Codon2Vec achieved a high median AUC-ROC score of 83.8% when trained and applied to transcriptomic data from 300 fungal species - Unlike Codo2Vec, conventional methods predicting for expression based on codon usage rely on a priori knowledge of optimal codons or a set of reference genes. - Unlike Codon2vec, these methods do not account for the effect of codon order on gene expression. - Codon2Vec neural network bypasses the need for artisanal feature selection step that is necessary for traditional machine learning models.

Wint, Rhondene↗

DOE OSTI2023

Editorial: Neuroscience, computing, performance, and benchmarks: Why it matters to neuroscience how fast we can compute

At the turn of the millennium the computational neuroscience community realized that neuroscience was in a software crisis: software development was no longer progressing as expected and reproducibility declined. The International Neuroinformatics Coordinating Facility (INCF) was inaugurated in 2007 as an initiative to improve this situation. The INCF has since pursued its mission to help the development of standards and best practices. In a community paper published this very same year, Brette et al. tried to assess the state of the field and to establish a scientific approach to simulation technology, addressing foundational topics, such as which simulation schemes are best suited for the types of models we see in neuroscience. In 2015, a Frontiers Research Topic “Python in neuroscience” by Muller et al. triggered and documented a revolution in the neuroscience community, namely in the usage of the scripting language Python as a common language for interfacing with simulation codes and connecting between applications. The review by Einevoll et al. documented that simulation tools have since further matured and become reliable research instruments used by many scientific groups for their respective questions. Open source and community standard simulators today allow research groups to focus on their scientific questions and leave the details of the computational work to the community of simulator developers. A parallel development has occurred, which has been barely visible in neuroscientific circles beyond the community of simulator developers: Supercomputers used for large and complex scientific calculations have increased their performance from ~10 TeraFLOPS (10 13 floating point operations per second) in the early 2000s to above 1 ExaFLOPS (10 18 floating point operations per second) in the year 2022. This represents a 100,000-fold increase in our computational capabilities, or almost 17 doublings of computational capability in 22 years. Moore's law (the observation that it is economically viable to double the number of transistors in an integrated circuit every other 18–24 months) explains a part of this; our ability and willingness to build and operate physically larger computers, explains another part. It should be clear, however, that such a technological advancement requires software adaptations and under the hood, simulators had to reinvent themselves and change substantially to embrace this technological opportunity. It actually is quite remarkable that—apart from the change in semantics for the parallelization—this has mostly happened without the users knowing. The current Research Topic was motivated by the wish to assemble an update on the state of neuroscientific software (mostly simulators) in 2022, to assess whether we can see more clearly which scientific questions can (or cannot) be asked due to our increased capability of simulation, and also to anticipate whether and for how long we can expect this increase of computational capabilities to continue.

biophysically detailed models↗

DOE OSTI2023

Global monthly sectoral water use for 2010–2100 at 0.5° resolution across alternative futures

Water usage is closely linked with societal goals that are both local and global in scale, such as sustainable development and economic growth. It is therefore of value, particularly for long-term planning, to understand how future sectoral water usage could evolve on a global scale at fine resolution. Additionally, future water usage could be strongly shaped by global forces, such as socioeconomic and climate change, and the multi-sector dynamic interactions those forces create. We generate a novel global gridded monthly sectoral water withdrawal and consumption dataset at 0.5° resolution for 2010–2100 for a diverse range of 75 scenarios. The scenarios are harmonized with the five Shared Socioeconomic Pathways (SSPs) and four Representative Concentration Pathways (RCPs) scenarios to support its usage in studies evaluating the implications of uncertain human and earth system change for future global and regional dynamics. To generate the data, we couple the Global Change Analysis Model (GCAM) with a land use spatial downscaling model (Demeter), a global hydrologic framework (Xanthos), and a water withdrawal downscaling model (Tethys).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Port of New York and New Jersey Drayage Electrification Analysis

The National Renewable Energy Laboratory (NREL) evaluated the potential for drayage electrification in the Port of New York and New Jersey (PoNYNJ), with a focus on operators: Harbor Freight Transport (HF), Safeway Trucking (SWT), and International Motor Freight Inc (IMF). This report summarizes the data collection and electrification evaluation of all three drayage operators, includes detailed operational data, and identifies the performance requirements for battery electric tractors (BETs) and corresponding infrastructure operated within the context of PoNYNJ drayage operation. This report also details a methodology to evaluate opportunities, strategies, and challenges associated with future expansions of BETs in meeting PANYNJ emissions goals. The Port Authority has established a goal of achieving Net Zero carbon emissions by 2050 across all facilities, including from tenant and stakeholder sources such as drayage trucks. NREL used real-world performance data collected on the three PoNYNJ drayage operations, along with modeling and analysis tools to compare BET to diesel trucks. From March to July 2021, NREL collected 1Hz vehicle and engine data from 46 drayage trucks at the three operators totaling nearly 121,000 miles of operation, providing enough information to assess vehicle operations for electrification potential. A Future Automotive Systems Technology Simulator (FASTSim) electric truck powertrain model was validated using PoNYNJ data and scenarios were run to evaluate drayage truck electrification requirements over the real-world cycles. The first scenario examined BET viability with minimal changes to existing operations. This assumes the trucks charge when stopped for two hours or longer, have a functional battery size of 375 kWh, and can charge at 270 kilowatts (kW) average which are the specification of the commercially available Freightliner eCascadia. The second scenario looked at what operational, charging infrastructure, and BET technology changes would be needed to fully electrify. Finally, detailed analysis was run on charging rate structure to understand operational costs to the fleets. The studied drayage trucks averaged 5.1 MPG, spent roughly 9% of their energy at idle, and drove an average of 140 miles per day with a maximum daily distance of 573 miles. The FASTSim model results indicate a comparable BET would use 417 kWh of energy per day on average accounting for cargo weight, which is close to the full usable capacity of the eCascadia currently available on the market. Based on the daily average operating data, partial fleet electrification is possible with current technology. However, some specific days of operation would require over 1,600 kWh of energy due to longer distances traveled by the trucks and more intense operation. Trucks used for long distance and intense operation cannot be readily electrified with current technology without operational changes. Full adoption of BETs could reduce CO 2 emissions from these fleets by roughly 75% today, eliminating 76 metric tons of CO 2 (MTCO 2 ) per vehicle each year, which equates to 24,100 MTCO 2 per year for all three operators. Commercially available direct current fast chargers (DCFC) have charge rates up to 350 kW. Based on the average daily modeled energy use for each operator, current industrial rate structures, and the assumption of 350 kW peak charging, full drayage electrification would increase electricity consumption. In addition, peak demand usage would increase with unmanaged charging along with cost of electricity having a direct impact on cost per mile for electric vehicles. The resulting cost per mile for BETs along with comparable cost per mile for conventional diesel trucks are also examined at $\$$4.00 per gallon of diesel. It will be important for PANYNJ and the drayage operators within the PoNYNJ to consider these load impacts to their existing electrical infrastructure and devise operational strategies that avoid coincident charging of vehicles to mitigate demand charges. Despite these electricity cost increases, savings from reductions in diesel consumption will help offset the costs of this increased electricity consumption. However, prices of both electricity and diesel are subject to change based on various factors meaning the realized savings will vary over time. This shows BETs could be cost-competitive on an energy cost per mile basis for all scenarios while diesel is above $\$$3.00/gal. Further, if diesel prices dropped to the 15-year low of $2.33/gal, it would still be cost competitive to operate the EVs with electricity costs of 16.3 ¢/kWh or less.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1996

ICAN/PART: Particulate composite analyzer, user's manual and verification studies

A methodology for predicting the equivalent properties and constituent microstresses for particulate matrix composites, based on the micromechanics approach, is developed. These equations are integrated into a computer code developed to predict the equivalent properties and microstresses of fiber reinforced polymer matrix composites to form a new computer code, ICAN/PART. Details of the flowchart, input and output for ICAN/PART are described, along with examples of the input and output. Only the differences between ICAN/PART and the original ICAN code are described in detail, and the user is assumed to be familiar with the structure and usage of the original ICAN code. Detailed verification studies, utilizing dim dimensional finite element and boundary element analyses, are conducted in order to verify that the micromechanics methodology accurately models the mechanics of particulate matrix composites. ne equivalent properties computed by ICAN/PART fall within bounds established by the finite element and boundary element results. Furthermore, constituent microstresses computed by ICAN/PART agree in average sense with results computed using the finite element method. The verification studies indicate that the micromechanics programmed into ICAN/PART do indeed accurately model the mechanics of particulate matrix composites.

Goldberg, Robert K.↗

NASA NTRS2013

How Cities Breathe: Ground-Referenced, Airborne Hyperspectral Imaging Precursor Measurements To Space-Based Monitoring

Methane's (CH4) large global warming potential (Shindell et al., 2012) and likely increasing future emissions due to global warming feedbacks emphasize its importance to anthropogenic greenhouse warming (IPCC, 2007). Furthermore, CH4 regulation has far greater near-term climate change mitigation potential versus carbon dioxide CO2, the other major anthropogenic Greenhouse Gas (GHG) (Shindell et al., 2009). Uncertainties in CH4 budgets arise from the poor state of knowledge of CH4 sources - in part from a lack of sufficiently accurate assessments of the temporal and spatial emissions and controlling factors of highly variable anthropogenic and natural CH4 surface fluxes (IPCC, 2007) and the lack of global-scale (satellite) data at sufficiently high spatial resolution to resolve sources. Many important methane (and other trace gases) sources arise from urban and mega-urban landscapes where anthropogenic activities are centered - most of humanity lives in urban areas. Studying these complex landscape tapestries is challenged by a wide and varied range of activities at small spatial scale, and difficulty in obtaining up-to-date landuse data in the developed world - a key desire of policy makers towards development of effective regulations. In the developing world, challenges are multiplied with additional political access challenges. As high spatial resolution satellite and airborne data has become available, activity mapping applications have blossomed - i.e., Google maps; however, tap a minute fraction of remote sensing capabilities due to limited (three band) spectral information. Next generation approaches that incorporate high spatial resolution hyperspectral and ultraspectral data will allow detangling of the highly heterogeneous usage megacity patterns by providing diagnostic identification of chemical composition from solids (refs) to gases (refs). To properly enable these next generation technologies for megacity include atmospheric radiative transfer modeling the complex and often aerosol laden, humid, urban microclimates, atmospheric transport and profile monitoring, spatial resolution, temporal cycles (diurnal and seasonal which involve interactions with the surrounding environment diurnal and seasonal cycles) and representative measurement approaches given traffic realities. Promising approaches incorporate contemporaneous airborne remote sensing and in situ measurements, nocturnal surface surveys, with ground station measurement

Leifer, Ira↗

DOE OSTI2024

Nuclear Requalification of the ATR Core

The Advanced Test Reactor (ATR) creates a unique, high neutron flux materials testing environment that subsequently causes neutron embrittlement damage to its beryllium reflector. The reflector is eventually required to be replaced during a reactor Outage. Concurrently, a piece-for-piece core replacement is conducted to maintain reactor functionality called a core internals changeout (CIC). Once changeout is complete, ATR Reactor Engineering utilizes previous CIC data, notably 1977-1994 CIC data, to conduct predictive criticality analysis on the new, unirradiated core. However, CIC data has been inconsistently reported over the years making it difficult, and in some cases impossible, to utilize. These inconsistencies arise in various forms of not using correct units, inconsistent diagram usage, and not portraying the same kind of data similarly across the reports. To work around this inconsistency issue, Reactor Engineering is implementing the use of several new neutronic modeling codes that utilize modern computation speeds and methods to model the new core in different criticality environments. Further validation is then conducted by nuclear testing and bringing the reactor critical and conducting various irradiation tests. Upon completion and certification that the reactor passed all testing requirements, ATR can once again re-start normal operations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Short-Term Electric Load Forecasting for a Residential Household in Alaska

Accurate short-term load forecasting at a fine scale is essential for demand response programs, peak shaving, and load-shedding strategies [1]. While traditionally, only aggregate short-term consumption data was available, advanced metering infrastructure (AMI) now provides data at the individual consumer level [1]. There is increasing interest in utilizing this data for short-term load forecasting (from an hour to a few days) to optimize grid operations. Electricity consumption in individual households is highly influenced by residents’ personal behaviors [2]. As a result, unlike aggregate loads, electrical power usage in single households often shows significant volatility, making meter-level load forecasting for individual users particularly challenging [3], [4]. Deep learning methods, with their strong ability to model nonlinear data, have become popular for improving the accuracy of household electricity consumption forecasting [4]. Notably, the Long ShortTerm Memory (LSTM) has attracted significant attention [5], [6].

42 ENGINEERING↗

NASA NTRS2018

Examining Dense Data Usage near the Regions with Severe Storms in All-Sky Microwave Radiance Data Assimilation and Impacts on GEOS Hurricane Analyses

Many numerical weather prediction (NWP) centers assimilate radiances affected by clouds and precipitation from microwave sensors, with the expectation that these data can provide critical constraints on meteorological parameters in dynamically sensitive regions to make significant impacts on forecast accuracy for precipitation. The Global Modeling and Assimilation Office (GMAO) at NASA Goddard Space Flight Center assimilates all-sky microwave radiance data from various microwave sensors such as all-sky GPM Microwave Imager (GMI) radiance in the Goddard Earth Observing System (GEOS) atmospheric data assimilation system (ADAS), which includes the GEOS atmospheric model, the Gridpoint Statistical Interpolation (GSI) atmospheric analysis system, and the Goddard Aerosol Assimilation System (GAAS). So far, most of NWP centers apply same large data thinning distances, that are used in clear-sky radiance data to avoid correlated observation errors, to all-sky microwave radiance data. For example, NASA GMAO is applying 145 km thinning distances for most of satellite radiance data including microwave radiance data in which all-sky approach is implemented. Even with these coarse observation data usage in all-sky assimilation approach, noticeable positive impacts from all-sky microwave data on hurricane track forecasts were identified in GEOS-5 system. The motivation of this study is based on the dynamic thinning distance method developed in our all-sky framework to use of denser data in cloudy and precipitating regions due to relatively small spatial correlations of observation errors. To investigate the benefits of all-sky microwave radiance on hurricane forecasts, several hurricane cases selected between 2016-2017 are examined. The dynamic thinning distance method is utilized in our all-sky approach to understand the sources and mechanisms to explain the benefits of all-sky microwave radiance data from various microwave radiance sensors like Advanced Microwave Sounder Unit (AMSU-A), Microwave Humidity Sounder (MHS), and GMI on GEOS-5 analyses and forecasts of various hurricanes.

Kim, Min-Jeong↗

NASA NTRS2004

A Method for Incorporating Changing Structural Characteristics Due to Propellant Mass Usage in a Launch Vehicle Ascent Simulation

Launch vehicles consume large quantities of propellant quickly, causing the mass properties and structural dynamics of the vehicle to change dramatically. Currently, structural load assessments account for this change with a large collection of structural models representing various propellant fill levels. This creates a large database of models complicating the delivery of reduced models and requiring extensive work for model changes. Presented here is a method to account for these mass changes in a more efficient manner. The method allows for the subtraction of propellant mass as the propellant is used in the simulation. This subtraction is done in the modal domain of the vehicle generalized model. Additional computation required is primarily for constructing the used propellant mass matrix from an initial propellant model and further matrix multiplications and subtractions. An additional eigenvalue solution is required to uncouple the new equations of motion; however, this is a much simplier calculation starting from a system that is already substantially uncoupled. The method was successfully tested in a simulation of Saturn V loads. Results from the method are compared to results from separate structural models for several propellant levels, showing excellent agreement. Further development to encompass more complicated propellant models, including slosh dynamics, is possible.

McGhee, D. S.↗