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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Cost-Benefit Analysis for the Advanced Near Net Shape Technology (ANNST) Method for Fabricating Stiffened Cylinders

Low Technology Readiness Levels (TRLs) and high levels of uncertainty make it challenging to develop cost estimates of new technologies in the R&D phase. It is however essential for NASA to understand the costs and benefits associated with novel concepts, in order to prioritize research investments and evaluate the potential for technology transfer and commercialization. This paper proposes a framework to perform a cost-benefit analysis of a technology in the R&D phase. This framework was developed and used to assess the Advanced Near Net Shape Technology (ANNST) manufacturing process for fabricating integrally stiffened cylinders. The ANNST method was compared with the conventional multi-piece metallic construction and composite processes for fabricating integrally stiffened cylinders. Following the definition of a case study for a cryogenic tank cylinder of specified geometry, data was gathered through interviews with Subject Matter Experts (SMEs), with particular focus placed on production costs and process complexity. This data served as the basis to produce process flowcharts and timelines, mass estimates, and rough order-of-magnitude cost and schedule estimates. The scalability of the results was subsequently investigated to understand the variability of the results based on tank size. Lastly, once costs and benefits were identified, the Analytic Hierarchy Process (AHP) was used to assess the relative value of these achieved benefits for potential stakeholders. These preliminary, rough order-of-magnitude results predict a 46 to 58 percent reduction in production costs and a 7-percent reduction in weight over the conventional metallic manufacturing technique used in this study for comparison. Compared to the composite manufacturing technique, these results predict cost savings of 35 to 58 percent; however, the ANNST concept was heavier. In this study, the predicted return on investment of equipment required for the ANNST method was ten cryogenic tank barrels when compared with conventional metallic manufacturing. The AHP study results revealed that decreased final cylinder mass and improved quality assurance were the most valued benefits of cylinder manufacturing methods, therefore emphasizing the relevance of the benefits achieved with the ANNST process for future projects.

Ivanco, Marie L.↗
DOE OSTI2021

Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction

The advent of computational drug discovery holds the promise of significantly reducing the effort of experimentalists, along with monetary cost. More generally, predicting the binding of small organic molecules to biological macromolecules has far-reaching implications for a range of problems, including metabolomics. However, problems such as predicting the bound structure of a protein–ligand complex along with its affinity have proven to be an enormous challenge. In recent years, machine learning-based methods have proven to be more accurate than older methods, many based on simple linear regression. Nonetheless, there remains room for improvement, as these methods are often trained on a small set of features, with a single functional form for any given physical effect, and often with little mention of the rationale behind choosing one functional form over another. Moreover, it is not entirely clear why one machine learning method is favored over another. Here, we endeavor to undertake a comprehensive effort towards developing high-accuracy, machine-learned scoring functions, systematically investigating the effects of machine learning method and choice of features, and, when possible, providing insights into the relevant physics using methods that assess feature importance. Here, we show synergism among disparate features, yielding adjusted R 2 with experimental binding affinities of up to 0.871 on an independent test set and enrichment for native bound structures of up to 0.913. When purely physical terms that model enthalpic and entropic effects are used in the training, we use feature importance assessments to probe the relevant physics and hopefully guide future investigators working on this and other computational chemistry problems.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Remote sensing of effects of land-use practices on water quality

Research efforts are presented for the use of remote sensing in environmental surveys in Kentucky. Ground truth parameters were established that represent the vegetative cover of disturbed and undisturbed watersheds in the Cumberland Plateau of eastern Kentucky. Several water quality parameters were monitored of the watersheds utilized in the establishment of ground truth data. The capabilities of multistage-multispectral aerial photography and satellite imagery were evaluated in detecting various land use practices. The use of photographic signatures of known land use areas utilizing manually-operated spot densitometers was studied. The correlation of imagery signature data to water quality data was examined. Potential water quality predictions were developed from forested and nonforested watersheds based upon the above correlations. The cost effectiveness of predicting water quality values was evaluated using multistage and satellite imagery sampling techniques.

Graves, D. H.↗
NASA NTRS1994

Large-eddy simulation of a plane wake

Previously the theoretical development leading to the dynamic localization model (DLM) for large-eddy simulation (LES) was presented. The method has been successfully applied to isotropic turbulence, channel flow, and the flow over a backward-facing step. Here we apply the model to the computation of the temporally developing place wake. The two main objectives of this project are: (1) Use the model to perform an LES of a time developing plane wake and compare the results with direction numerical simulation (DNS) data to see if important statistical measures can be readily predicted, and to provide a relative evaluation of the several versions of the model in terms of predictive capability and cost; and (2) If the tests in (1) show that the model generates reliable predictions, then use the LES to study various aspects of the physics of turbulent wakes and mixing layers.

Ghosal, Sandip↗
DOE OSTI2020

Efficient bi-directional coupling of 3D computational fluid-particle dynamics and 1D Multiple Path Particle Dosimetry lung models for multiscale modeling of aerosol dosimetry

The development of predictive aerosol dosimetry models has been a major focus of environmental toxicology and pharmaceutical health research for decades. One-dimensional (1D) models successfully predict overall deposition averages but fail to accurately predict local deposition. Computational fluid-particle dynamics (CFPD) models provide site-specific predictions but at a computational cost that prohibits whole lung predictions. Thus, there is a need for developing multiscale strategies to provide a realistic subject-specific picture of the fate of inhaled aerosol in the lungs. CT-based 3D/CFPD models of the large airways were bidirectionally coupled with individualized 1D Navier-Stokes airflow and particle transport based upon the widely used Multiple Path Particle Dosimetry Model (MPPD). Distribution of airflows among lobes was adjusted by measured lobar volume changes observed in CT images between FRC and FRC + 1.5 L. Additionally, as a test of the effectiveness of the coupling procedures, deposition modeling of previous 1 µm aerosol exposure studies was performed. The complete coupled model was run for 3 breaths, with the computation-intense portion being the 3D CFD Lagrangian particle tracking calculation. The average deposition per breath was 11% in the combined multiscale model with site-specific doses available in the CFPD portion of the model and airway- or region-specific deposition available for the MPPD portion. In conclusion, the key methods developed in this study enable predictions of ventilation heterogeneities and aerosol deposition across the lungs that are not captured by 3D or 1D models alone. Overall, these methods can be used as the foundation for multi-scale modeling of the full respiratory system.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1972

Cost analysis of carbon dioxide concentrators

A methodology is developed to predict the relevant contributions of the more intangible cost elements encountered in the development of flight-qualified hardware and is used to predict the costs of three carbon dioxide concentration systems. The cost and performance data from Gemini, Skylab, and other programs are utilized as a basis for establishing the cost estimating relationships. The concentration systems analyzed are the molecular sieves C02 concentrator, the hydrogen-depolarized concentrator, and the regenerable solid desiccant concentrator. Besides the cost estimates for each system, their comparative criteria including relative characteristics, operational differences, and development status are considered.

Yakut, M. M.↗
DOE OSTI2025

CSP Systems Analysis 2022-2024 (Final Technical Report)

The CSP Systems Analysis project estimates the current market cost of CSP subsystems and technologies for use by the DOE Program and within NREL analysis tools. The project addresses upgrades to NREL's System Advisor Model (SAM) related to CSP, as well as development of new modules within SAM to expand the types of CSP systems that can be simulated and new tools for evaluating CSP subsystem performance or optimizing CSP system layouts, for example, SolarPILOT and SolTrace. The project evaluates the potential cost and performance of new CSP-relevant technologies and generally includes assessment of CSP technologies in support of the DOE subprogram. A primary goal of the CSP System Analysis project is to provide timely and accurate cost data to the DOE to assess the current state of CSP technologies as well as predict performance and cost for pre-commercial and emerging technologies that may impact the industry. Prior work in this task has produced technology cost reports and roadmaps for DOE and highlighted promising research paths that could reduce overall CSP cost, such as the supercritical CO2 power cycle and molten-salt trough systems. CSP Systems Analysis produces modeling tools to evaluate the performance of CSP systems, subsystems, or components, and journal articles, conference papers, technical reports and databases to disseminate information to the CSP industry. CSP technology costs are estimated and tracked using these tools as well as analysis of literature and industry sources. The CSP modeling tools and NREL analysis results are used by researchers; government, financial, and industry analysts; and other CSP stakeholders. The purpose of this final technical report is to summarize the key accomplishments of the past three years of this project. The project was divided into seven separate tasks, and in what follows, we describe the background, objectives, key accomplishments, and path forward for each task within the project, with one section of this report summarizing each task.

14 SOLAR ENERGY↗
NASA NTRS1990

A comprehensive cost model for NASA data archiving

A simple archive cost model has been developed to help predict NASA's archiving costs. The model covers data management activities from the beginning of the mission through launch, acquisition, and support of retrospective users by the long-term archive; it is capable of determining the life cycle costs for archived data depending on how the data need to be managed to meet user requirements. The model, which currently contains 48 equations with a menu-driven user interface, is available for use on an IBM PC or AT.

Green, J. L.↗
NASA NTRS1979

Maintenance cost study of rotary wing aircraft, phase 2

The Navy's maintenance and materials management data base was used in a study to determine the feasibility of predicting unscheduled maintenance costs for the dynamic systems of military rotary wing aircraft. The major operational and design variables were identified and the direct maintenance man hours per flight hour were obtained by step-wise multiple regression analysis. Five nonmilitary helicopter users were contacted to supply data on which variables were important factors in civil applications. These uses included offshore oil exploration and support, police and fire department rescue and enforcement, logging and heavy equipment movement, and U.S. Army military operations. The equations developed were highly effective in predicting unscheduled direct maintenance man hours per flying hours for military aircraft, but less effective for commercial or public service helicopters, probably because of the longer mission durations and the much higher utilization of civil users.

Source record↗
NASA NTRS1981

Passive cyclic pitch control for horizontal axis wind turbines

A flexible rotor concept, called the balanced pitch rotor, is described. The system provides passive adjustment of cyclic pitch in response to unbalanced pitching moments across the rotor disk. Various applications are described and performance predictions are made for wind shear and cross wind operating conditions. Comparisons with the teetered hub are made and significant cost savings are predicted.

Bottrell, G. W.↗
NASA NTRS1989

Challenges for future space power systems

Forecasts of space power needs are presented. The needs fall into three broad categories: survival, self-sufficiency, and industrialization. The cost of delivering payloads to orbital locations and from Low Earth Orbit (LEO) to Mars are determined. Future launch cost reductions are predicted. From these projections the performances necessary for future solar and nuclear space power options are identified. The availability of plentiful cost effective electric power and of low cost access to space are identified as crucial factors in the future extension of human presence in space.

Brandhorst, Henry W., Jr.↗
NASA NTRS1989

Weight and cost forecasting for advanced manned space vehicles

A mass and cost estimating computerized methology for predicting advanced manned space vehicle weights and costs was developed. The user friendly methology designated MERCER (Mass Estimating Relationship/Cost Estimating Relationship) organizes the predictive process according to major vehicle subsystem levels. Design, development, test, evaluation, and flight hardware cost forecasting is treated by the study. This methodology consists of a complete set of mass estimating relationships (MERs) which serve as the control components for the model and cost estimating relationships (CERs) which use MER output as input. To develop this model, numerous MER and CER studies were surveyed and modified where required. Additionally, relationships were regressed from raw data to accommodate the methology. The models and formulations which estimated the cost of historical vehicles to within 20 percent of the actual cost were selected. The result of the research, along with components of the MERCER Program, are reported. On the basis of the analysis, the following conclusions were established: (1) The cost of a spacecraft is best estimated by summing the cost of individual subsystems; (2) No one cost equation can be used for forecasting the cost of all spacecraft; (3) Spacecraft cost is highly correlated with its mass; (4) No study surveyed contained sufficient formulations to autonomously forecast the cost and weight of the entire advanced manned vehicle spacecraft program; (5) No user friendly program was found that linked MERs with CERs to produce spacecraft cost; and (6) The group accumulation weight estimation method (summing the estimated weights of the various subsystems) proved to be a useful method for finding total weight and cost of a spacecraft.

Williams, Raymond↗
DOE OSTI2021

Toward quantum Monte Carlo forces on heavier ions: Scaling properties

Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here, we benchmark the accuracy and computational cost of QMC forces. The zero-variance zero-bias (ZVZB) force estimator is used in standard variational and diffusion Monte Carlo simulations with mean-field based trial wavefunctions and atomic pseudopotentials. Statistical force uncertainties are obtained with a recently developed regression technique for heavy tailed QMC data [P. Lopez Rios and G. J. Conduit, Phys. Rev. E 99, 063312 (2019)]. By considering selected atoms and dimers with elements ranging from H to Zn (1 ≤ Z eff ≤ 20), we assess the accuracy and the computational cost of ZVZB forces as the effective pseudopotential valence charge, Z eff , increases. We find that the costs of QMC energies and forces approximately follow simple power laws in Zeff. The force uncertainty grows more rapidly, leading to a best case cost scaling relationship of approximately Z e ff 6.5 ( 3 ) for diffusion Monte Carlo. We find that the accessible system size at fixed computational cost scales as Z e ff − 2 , insensitive to model assumptions or the use of the “space warp” variance-reduction technique. Our results predict the practical cost of obtaining forces for a range of materials, such as transition metal oxides where QMC forces have yet to be applied, and underscore the importance of further developing force variance-reduction techniques, particularly for atoms with high Z eff .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1979

Low cost vee-trough evacuated tube collector module

A low cost solar collector capable of operating at 150-200 C is described. An evacuated tube receiver is combined with asymmetric vee-trough concentrators. Peak efficiencies of about 40% at 120 C and 30% at 180 C are expected. Predicted future collector cost is $70/sq m which yields an energy cost of $4.20/GJ at 120 C. During the development of the vee trough/evacuated tube collector both mathematical models to predict thermal and optical performance were developed and tests run to verify theory. The asymmetric vee trough concentrator increases the solar flux intensity for an average value of 2 for year-round performance. Optimized collector module has reflector angles of 55 deg/85 deg. The aperture plane is tilted to the latitude. The reflector is made of electropolished aluminum. The supporting frame is formed by bending sheet metal. Evacuated tube receivers are Pyrex, 15 cm diam and 2.4 m long. The module has 12 tubes on right and left sides altogether. Attainable operation at temperatures on the order of 150-200 C are suitable for absorption refrigeration and power generation via Rankine engines.

Selcuk, M. K.↗
DOE OSTI2020

Optimizing Simulation Parameters for Weak Lensing Analyses Involving Non-Gaussian Observables

We performed a series of numerical experiments to quantify the sensitivity of the predictions for weak lensing statistics obtained in ray-tracing dark matter (DM)-only simulations, to two hyper-parameters that influence the accuracy as well as the computational cost of the predictions: the thickness of the lens planes used to build past light cones and the mass resolution of the underlying DM simulation. The statistics considered are the power spectrum (PS) and a series of non-Gaussian observables, including the one-point probability density function, lensing peaks, and Minkowski functionals. Counterintuitively, we find that using thin lens planes (< 60 h {sup −1} Mpc on a 240 h {sup −1} Mpc simulation box) suppresses the PS over a broad range of scales beyond what would be acceptable for a survey comparable to the Large Synoptic Survey Telescope (LSST). A mass resolution of 7.2 × 10{sup 11} h {sup −1} M {sub ⊙} per DM particle (or 256{sup 3} particles in a (240 h {sup −1} Mpc){sup 3} box) is sufficient to extract information using the PS and non-Gaussian statistics from weak lensing data at angular scales down to 1′ with LSST-like levels of shape noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗
DOE OSTI2021

Evaluating the benefits of kinetic Monte Carlo and microkinetic modeling for catalyst design studies in the presence of lateral interactions

Popular computational catalyst design strategies rely on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends. The main benefit of this approach is related to the inherent dimensionality reduction of the large material space to just a few catalyst descriptors. Conversely, it is well documented that a small set of descriptors is insufficient to capture the intricacies and complexities of a real catalytic system. The inclusion of coverage effects through lateral adsorbate-adsorbate interactions can narrow the gap between simplified descriptor predictions and real systems, but mean-field MKMs cannot properly account for local coverage effects. This shortcoming of the mean-field approximation can be rectified by switching to a lattice-based kinetic Monte Carlo (kMC) method using cluster expansion representation of adsorbate–adsorbate lateral interactions. Using the prototypical CO oxidation reaction as an example, we critically evaluate the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. Here, the mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, the MKM approach does provide a better entry point for computational catalyst design.

36 MATERIALS SCIENCE↗