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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 649 records · Page 36

Early Career Researcher Support for Foundations of Molecular Modeling and Simulation Conference

This project enabled 14 early career researchers, including graduate students and postdocs, to attend the 8th triennial conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022), which took place in Delavan, WI (Lake Geneva area), from July 17 to 21, 2022. Molecular-level modeling and simulation, which serve as critical tools for advancing science and engineering in a myriad of applications, were at the forefront of discussions. These ranged from the design of new materials for various energy applications to insights into the interaction between drug molecules and protein receptors within the body.

97 MATHEMATICS AND COMPUTING↗

National Energy Water Treatment & Speciation (NEWTS): A Water & Critical Mineral Database and Dashboard

The scarcity of water resources, the need for beneficial water reuse, and the challenges of wastewater treatment are becoming increasingly pressing in economic, social, and environmental domains. Addressing these concerns requires effective treatment strategies to manage wastewater streams and tackle environmental and economic issues. Furthermore, the recovery of critical minerals from the waste streams associated with energy production holds the promise of offsetting treatment costs and securing local sources of valuable minerals. However, relevant data on these waste streams are dispersed and challenging to locate. The process of ingesting such data into modeling software often involves multiple steps, requiring data restructuring to meet software-input requirements. The non-standardized reporting of water data makes data aggregation and reformatting a time-consuming process. Additionally, essential attributes necessary for modeling water treatment and mineral scale formation are frequently missing. Moreover, data gaps vary depending on the region of interest. Consequently, there is a pressing need for high-quality energy-water composition data that can be easily imported into water chemistry modeling software. To address this need, the National Energy Technology Laboratory has created the National Energy Water Treatment and Speciation (NEWTS) Database and Dashboard—a free online tool catering to community leaders and water researchers. NEWTS facilitates a comprehensive understanding of the composition of energy-related wastewater streams in the United States. The datasets provide detailed concentrations and speciation of major and minor aqueous compounds in energy-related wastewater streams, including power plant leachate, acid mine drainage, brackish water, and oil and gas produced water across the United States. Many of the aqueous species are critical minerals (Li, REEs) in high demand to modernize the world’s energy infrastructure. Many of the datasets also contain volumetric flow-rates needed to model the treatment and reuse scenarios in advanced aqueous chemistry software programs. The NEWTS Database and Dashboard offer public access to hitherto challenging-to-access datasets, presented in a standardized format that is tailored for easy input into aqueous chemistry modeling software. By performing the work needed to transform dispersed, disparate data sources into unified, model-ready datasets, NEWTS serves as an essential resource in advancing water treatment research and sustainable water resource management.

produced water management↗

Potential Pharmacologic Treatments for Cystinuria and for Calcium Stones Associated with Hyperuricosuria

Two new potential pharmacologic therapies for recurrent stone disease are described. The role of hyperuricosuria in promoting calcium stones is controversial with only some but not all epidemiologic studies demonstrating associations between increasing urinary uric acid excretion and calcium stone disease. The relationship is supported by the ability of uric acid to 'salt out' (or reduce the solubility of) calcium oxalate in vitro. A randomized, controlled trial of allopurinol in patients with hyperuricosuria and normocalciuria was also effective in preventing recurrent stones. Febuxostat, a nonpurine inhibitor of xanthine oxidase (also known as xanthine dehydrogenase or xanthine oxidoreductase) may have advantages over allopurinol and is being tested in a similar protocol, with the eventual goal of determining whether urate-lowering therapy prevents recurrent calcium stones. Treatments for cystinuria have advanced little in the past 30 years. Atomic force microscopy has been used recently to demonstrate that effective inhibition of cystine crystal growth is accomplished at low concentrations of L-cystine methyl ester and L-cystine dimethyl ester, structural analogs of cystine that provide steric inhibition of crystal growth. In vitro, L-cystine dimethyl ester had a significant inhibitory effect on crystal growth. The drug's safety and effectiveness will be tested in an Slc3a1 knockout mouse that serves as an animal model of cystinuria.

59 BASIC BIOLOGICAL SCIENCES↗

Multi-scale models of whole cells: progress and challenges

Whole-cell modeling is “the ultimate goal” of computational systems biology and “a grand challenge for 21st century”. These complex, highly detailed models account for the activity of every molecule in a cell and serve as comprehensive knowledgebases for the modeled system. Their scope and utility far surpass those of other systems models. In fact, whole-cell models (WCMs) are an amalgam of several types of “system” models. The models are simulated using a hybrid modeling method where the appropriate mathematical methods for each biological process are used to simulate their behavior. Given the complexity of the models, the process of developing and curating these models is labor-intensive and to date only a handful of these models have been developed. While whole-cell models provide valuable and novel biological insights, and to date have identified some novel biological phenomena, their most important contribution has been to highlight the discrepancy between available data and observations that are used for the parametrization and validation of complex biological models. Another realization has been that current whole-cell modeling simulators are slow and to run models that mimic more complex (e.g., multi-cellular) biosystems, those need to be executed in an accelerated fashion on high-performance computing platforms. In this manuscript, we review the progress of whole-cell modeling to date and discuss some of the ways that they can be improved.

59 BASIC BIOLOGICAL SCIENCES↗

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties—such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio—of a solvated Arg-Gly-Asp (RGD) peptide model. Since this peptide serves as the RGD-directed integrin recognition site and may participate in cellular adhesion, it is considered a promising small peptide for medicinal applications. This successful approach paves the way for investigating larger and more complex biomolecules.

Biochemistry & Molecular Biology↗

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗

Global seamless tidal simulation using a 3D unstructured-grid model (SCHISM v5.10.0)

We present a new 3D unstructured-grid global ocean model to study both tidal and nontidal processes, with a focus on the total water elevation. Unlike existing global ocean models, the new model resolves estuaries and rivers down to ~8 m without the need for grid nesting. The model is validated with both satellite and in situ observations for elevation, temperature, and salinity. Tidal elevation solutions have a mean complex root-mean-square error (RMSE) of 4.2 cm for M2 and 5.4 cm for all five major constituents in the deep ocean. The RMSEs for the other four constituents, S2, N2, K1, and O1, are, respectively, 2.05, 0.93, 2.08, and 1.34 cm). The nontidal residual assessed by a tide gauge dataset (GESLA) has a mean RMSE of 7 cm. For the first time ever, we demonstrate the potential for seamless simulation on a single mesh from the global ocean into several estuaries along the US West Coast. The model is able to accurately capture the total elevation, even at some upstream stations. The model can therefore potentially serve as the backbone of a global tide surge and compound flooding forecasting framework.

54 ENVIRONMENTAL SCIENCES↗

Lifetime Prediction for Degradation of Solar Mirrors using Step-Stress Accelerated Testing (Presentation)

This research is to illustrate the use of statistical inference techniques in order to quantify the uncertainty surrounding reliability estimates in a step-stress accelerated degradation testing (SSADT) scenario. SSADT can be used when a researcher is faced with a resource-constrained environment, e.g., limits on chamber time or on the number of units to test. We apply the SSADT methodology to adegradation experiment involving concentrated solar power (CSP) mirrors and compare the results to a more traditional multiple accelerated testing paradigm. Specifically, our work includes: (1) designing a durability testing plan for solar mirrors (3M's new improved silvered acrylic 'Solar Reflector Film (SFM) 1100') through the ultra-accelerated weathering system (UAWS), (2) definingdegradation paths of optical performance based on the SSADT model which is accelerated by high UV-radiant exposure, and (3) developing service lifetime prediction models for solar mirrors using advanced statistical inference. We use the method of least squares to estimate the model parameters and this serves as the basis for the statistical inference in SSADT. Several quantities of interest canbe estimated from this procedure, e.g., mean-time-to-failure (MTTF) and warranty time. The methods allow for the estimation of quantities that may be of interest to the domain scientists.

14 SOLAR ENERGY↗

The re-evaluation of the AVR melt-wire experiment with specific focus on different modeling strategies and simplifications

The AVR is a pebble-bed type reactor that operated in Germany for 21 years and was closed down in December 1988. The AVR melt-wire experiments, where graphite spheres with melt wires of different melting temperatures were introduced into the core, indicate that measured pebble temperatures significantly exceeded temperatures calculated with the analysis codes available at the time. The reason for these discrepancies are often attributed to the special design features of the AVR, in particular the control rod “noses” protruding into the core, and to inherent features of the pebble bed reactor. In a previous study different possible bypass flows were investigated. This study investigates different modeling strategies and assumptions for the solution of the core neutronics. Due to the complexities specific to the AVR there is not currently a code system that can take into account the noses while simultaneously solving the burnup and diffusion equations in three dimensions. A number of modeling simplifications were therefore made in the historic analysis of the AVR. The aim of this study is to quantify the effects these different simplifications have on the results. This includes the effects of modeling the core neutronics, burn-up and thermo-hydraulics in both two and three dimensions, as well as other simplifications of the geometry. The comparison of the most realistic case to the one comparable to historic calculations show that the difference in temperature predicted with these two models can be as high as 300 degrees C. The gas temperature distribution at the top of the core, where the maximum temperatures occur, is in fair agreement with the melt-wire experiment data even though few simplifications are introduced to the models and the power history has not been simulated. The results also serve as input to the final modeling strategy to repeat the modeling of the operational history of the AVR, which is planned for the future.

99 GENERAL AND MISCELLANEOUS↗

A Practical Look at Assumptions and Constraints for Steady State Modeling of sCO2 Brayton Power Cycles

Modeling supercritical CO2 (sCO2) power cycles requires specification of system constraints and component performance metrics such as pressure losses and temperature limitations.? Differing assumptions made by the model designers may lead to significantly different results which are due to the assumptions and not to the underlying thermodynamics which characterize the cycle performance. As leaders in setting standards for techno-economic analyses, NETL and EPRI have collaborated to propose a set of practical modeling assumptions that can serve as a common baseline for both indirect and direct sCO2 power plant studies, allowing for more meaningful cycle comparisons. These include specifications for turbine inlet temperature (high temperature and pressure limitations), compressor inlet temperature and pressure (cooling limitations), heat exchanger effectiveness/temperature differentials and pressure drop, and full- and part-load turbine and compressor efficiencies.

Weiland, Nathan↗

A Practical Look at Assumptions and Constraints for Steady State Modeling of sCO2 Brayton Power Cycles

Modeling supercritical CO2 (sCO2) power cycles requires specification of system constraints and component performance metrics such as pressure losses and temperature limitations.? Differing assumptions made by the model designers may lead to significantly different results which are due to the assumptions and not to the underlying thermodynamics which characterize the cycle performance. As leaders in setting standards for techno-economic analyses, NETL and EPRI have collaborated to propose a set of practical modeling assumptions that can serve as a common baseline for both indirect and direct sCO2 power plant studies, allowing for more meaningful cycle comparisons. These include specifications for turbine inlet temperature (high temperature and pressure limitations), compressor inlet temperature and pressure (cooling limitations), heat exchanger effectiveness/temperature differentials and pressure drop, and full- and part-load turbine and compressor efficiencies.

Thimsen, David↗

Integrating Energy Efficiency Strategies with Industrialized Construction for Our Clean Energy Future: Preprint

NREL’s Industrialized Construction Innovation Team has developed an ambitious plan to accelerate the integration of energy efficiency (EE) strategies with Industrialized Construction (IC). The United States (U.S.) construction industry is beginning to use IC methods to build multifamily apartment buildings to address affordability and labor shortages. Apart from reducing cost of construction and delivery times, the IC method of permanent modular construction has the potential to facilitate the integration of a wide range of EE strategies and advanced controls into such buildings. While there may be unintended EE benefits to IC such as a tighter envelope due to higher construction quality, the process has not been leveraged specifically to enhance EE. NREL aims to claim this missed opportunity and integrate IC benefits with EE as well as advanced controls, distributed energy resources, and grid-friendly design strategies. The paper proposes an ‘IC Assessment Framework’ to achieve affordable zero-energy modular multifamily buildings. Through the selection criteria of Design for Manufacturing and Assembly, the framework aims to distill a broad range of proven EE strategies for site-built into a set of strategies that qualify as easy to integrate for off-site. The output is a Factory Information Model (FIM) that represents a process-based digital twin to enable advanced time-and-motion study, plugs into open source building energy modeling platform (EnergyPlus), and serves as a vital tool facilitating wider adoption of EE integration. Conclusively, the paper delineates next steps for upcoming pilots with NREL’s IC partners towards developing a transformational pathway for our Clean Energy Future.

30 DIRECT ENERGY CONVERSION↗

Preliminary design of ultra-long cycle fast reactor employing breed-and-burn strategy

A new design of ultra-long cycle fast reactor with power rate of 1000 MWe (UCFR) has been developed based on the strategy of breed-and burn. The bottom region of the core with low enriched uranium (LEU) plays a role of igniter of the core burning and the upper natural uranium (NU) region acts as blanket for breeding. Fissile materials are bred in the blanket and the active core moves upward at a speed of 5.4 cm/year. Through the core depletion calculation using Monte Carlo code, McCARD, it is confirmed that a full power operation of 60 years without refueling is feasible. Core performance characteristics have been evaluated in terms of axial/radial power shapes, reactivity feedback coefficients, etc. This design will serve as a base model for further design study of UCFRs using LWR spent fuels in the blanket region. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Nucleophilic Thiols Reductively Cleave Ether Linkages in Lignin Model Polymers and Lignin

Lignin may serve as a renewable feedstock for the production of chemicals and fuels if mild, scalable processes for its depolymerization can be devised. The use of small organic thiols represents a bioinspired strategy to cleave the β–O–4 bond, the most common linkage in lignin. In the present study, synthetic β–O–4 linked polymers were treated with organic thiols, yielding up to 90 % cleaved monomer products. Lignin extracted from poplar was also treated with organic thiols resulting in molecular weight reductions as high as 65 % (Mn) in oxidized lignin. Thiol–based cleavage of other lignin linkages was also explored in small–molecule model systems to uncover additional potential pathways by which thiols might depolymerize lignin. The success of thiol–mediated cleavage on model dimers, polymers, and biomass–derived lignin illustrates the potential utility of small redox–active molecules to penetrate complex polymer matrices for depolymerization and subsequent valorization of lignin into fuels and chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection (Final Report)

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic, recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability”. More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture”. Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multi scale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator. The promise of advances in DL is apparent in the realm of human health and medicine. DL models have been validated for evaluating a variety of clinical threats to human health in a range of contexts, including infection and cancer, and they demonstrated improved performance in predicting stroke relative to human neurologists in some categories of data. Continuously evolving advances in AI/ML are expected to support more efficient evaluation of raw sequence, spectroscopy, and spectrometry data. For instance, recent advances and deployment of large language models (LLM) such as Generative Pre training Transformer (GPT) and Bidirectional Encoder Representations from Transformers (BERT) have already motivated application of these models for biological function prediction. As frameworks such as LLMs become larger and more complex in their representations, their capacity to serve as pre-trained models that can be fine-tuned for biological/biodetection purposes will similarly be amplified. While existing and emerging AI/ML have found broad applicability and use cases in the clinical sciences, development for environmental evaluation and biodetection has been limited. Functionalizing such capabilities for this purpose requires an understanding of the existing technical landscape and how the respective tools and algorithms are currently being employed. This landscape awareness then allows an assessment of the current practical capabilities of existing models and the anticipated requirements and development efforts that will be needed to adapt available algorithms for biodetection applications relevant to DHS. Leveraging expertise in biodetection, ML, and operational biodetection, the effort described in this report is comprised of a systematic landscape assessment (Subtask 2.1), comparative evaluation (Subtask 2.2), and formulation of a value proposition (Subtask 2.3) for the prospect of ML-enabled, agnostic biodetection from raw, or minimally-processed, datasets.

59 BASIC BIOLOGICAL SCIENCES↗

Constraints on the Parameterization of Convective Cloud Systems from Analyses of ARM Observations and Models

Anthony D. Del Genio has served as principal investigator since the inception of ASR in 2009 as co-chair of the Cloud Lifecycle Working Group (CLWG) and in connection with that as a member of the ASR Science and Infrastructure Steering Committee. In this role he has been intimately involved with oversight of existing and proposed ASR Focus Groups (Vertical Velocity, QUICR, Ice Properties) and thematic interest groups (Mesoscale Organized Convection, Warm Low Clouds, Mixed-Phase Clouds, MJO, Entrainment) whose activities fall under the purview of CLWG. The PI actively participates himself in the Mesoscale Organized Convection and MJO groups, is a Co-Investigator on two successfully implemented IOPs (AMIE, MC3E), and was an unfunded Collaborator on the recently completed FASTER project at BNL under the DOE Modeling Program. The PI has also spent the past three years as a member of the ARM Science Board, which reviews proposals to conduct IOPs at the permanent ARM sites and to deploy the ARM Mobile Facilities. Finally, the PI was a participant in the first ARM-European workshop in 2012 that eventually led to the creation of the SGP supersite concept. This report includes an annotated list of published research results.

54 ENVIRONMENTAL SCIENCES↗

Combined Thermal-Water Microgrid Model

SAND2022-3874 O The Combined Thermal-Water Microgrid Model is a set of three models combined with controls algorithms for a Water Thermal Storage (WTS), Ground Source Heat Pump (GSHP), and Thermal Bridge Loop (TBL) that serves a residential neighborhood. The model allows a parametric investigation of volume of water storage versus number of ground heat exchanger bore-holes versus seasonal energy efficiency measures. The code is being released as open source so that the entire study can be replicated per an open access journal publication. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Villa, Daniel↗

Replicating Machine Learning Experiments in Materials Science

Transparency and reproducibility are important aspects of validation for Machine Learning (ML) models that are not fully understood and applies independently of the application domain.We offer a case study of reproducibility that highlights the challenges encountered when attempting to reproduce analyzes obtained with Machine Learning methods in materials informatics. Our study explores prediction results obtained with ML models and issues in training data serving as input. We discuss challenges related to theory-driven and numerical errors in training data, lack of reproducibility across platforms and versions, and effects of randomness when varying hyperparameters. In addition to model accuracy, a main metric of interest in the ML community, our results show that model sensitivity may be equally important for applying ML in domain applications such a materials science.

97 MATHEMATICS AND COMPUTING↗