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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Comparison of Pyranometers and Reference Cells on Fixed and One-Axis Tracking Surfaces: Preprint

A wide variety of sensors are used to monitor the irradiance incident on solar modules to evaluate the performance of photovoltaic (PV) systems. These instruments range from secondary standard pyranometers to photodiode-based pyranometers to reference cells. Although instruments are mounted in the plane of array of the modules, a wide range of results have been obtained. Some of these difference have been assumed to come from systematic uncertainties associated with the irradiance sensors. This study is an attempt to quantify these differences by comparing the output of selected thermopile pyranometers to photodiode-based pyranometers and reference cells on a horizontal surface, a fixed-tilt surface, and a one-axis tracking surface. This analysis focuses on clear-sky results from two sites with different climatic conditions. Several important features were observed. Photodiode-based pyranometers and reference cells produce widely different results under clear skies, especially at larger angles of incidence, even though both instruments are based on measuring the short-circuit current of solar cells. The difference is caused by the scattering of light as it passes through the glazing of the reference cell or the diffuser lens of the photodioded-base pyranometer. Both instruments are shown to have similar response to the spectral distribution of the irradiance when compared to the thermopile-based pyranometer, which has a response nearly independent of the wavelength of light used by PV modules.

14 SOLAR ENERGY↗
DOE OSTI2014

Validity of the site-averaging approximation for modeling the dissociative chemisorption of H{sub 2} on Cu(111) surface: A quantum dynamics study on two potential energy surfaces

A new finding of the site-averaging approximation was recently reported on the dissociative chemisorption of the HCl/DCl+Au(111) surface reaction [T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 139, 184705 (2013); T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 140, 144701 (2014)]. Here, in order to investigate the dependence of new site-averaging approximation on the initial vibrational state of H{sub 2} as well as the PES for the dissociative chemisorption of H{sub 2} on Cu(111) surface at normal incidence, we carried out six-dimensional quantum dynamics calculations using the initial state-selected time-dependent wave packet approach, with H{sub 2} initially in its ground vibrational state and the first vibrational excited state. The corresponding four-dimensional site-specific dissociation probabilities are also calculated with H{sub 2} fixed at bridge, center, and top sites. These calculations are all performed based on two different potential energy surfaces (PESs). It is found that the site-averaging dissociation probability over 15 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability for H{sub 2} (v = 0) and (v = 1) on the two PESs.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2011

PCB-Based Break-Out Box

Break-out boxes (BOBs) are necessary for all electrical integration/cable checkouts and troubleshooting. Because the price of a BOB is high, and no work can be done without one, often the procedure stops, simply waiting for a BOB. A less expensive BOB would take less time in the integration, testing, and troubleshooting process. The PCB-based BOB works and looks the same as a standard JPL BOB, called Gold Boxes. The only differences between the old BOB and the new PCB-based BOB is that the new one has 80 percent of its circuitry in a printed circuit board. This process reduces the time for fabrication, thus making the BOBs less expensive. Moreover, because of its unique design, the new BOBs can be easily assembled and fixed. About 80 percent of the new PCB-based BOB is in a $22 (at the time of this reporting) custom-designed, yet commercially available PCB. This device has been used successfully to verify that BOB cables were properly made. Also, upon completion, the BOB was beeped out via a multimeter to ensure that all sockets on the connectors were properly connected to the respective banana jack. When compared to the Gold Box BOBs, the new BOB has many advantages. It is much more cost efficient, it delivers equal usability at substantially lower cost of the BOB, and the Gold Box is much heavier when compared to the new BOB. The new BOB is also a bit longer and much more versatile in that connectors are easily changeable and if a banana jack is broken, it can be replaced instead of throwing away an entire BOB.

Lee, Jason H.↗
NASA NTRS1987

Rotorcraft-based emergency medical services in the Caribbean Basin

There is a pressing need for improved health care in general and emergency health care in particular throughout the Caribbean Basin. The importance of rotorcraft as an integral part of the needed system of emergency medical care in the region was investigated. Many of the larger countries in the region currently have the needed infrastructure to implement a national system of rotorcraft-based emergency medical centers within their borders. By helping to establish a system of rotorcraft based health care centers in strategic locations in the Lesser Antilles, the U.S. can assist the islands of the region by demonstrating the concept and establishing a potential training site for the other larger countries of the region. There is sufficient demand for rotorcraft based emergency health care within the Lesser Antilles to locate one center on the island of Puerto Rico and another one of the southern-most islands. With the use of fixed wing aircraft or long range helicopters, the two rotorcraft based centers could provide the region with rapid and efficient emergency health care. The superior speed and range of the XV-15 Tilt Rotor aircraft make it an attractive possibility for emergency transport and rescue in this region.

Smith, R. W.↗
DOE OSTI2024

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

AS↗
DOE OSTI2020

Development of Future Heatwaves for Different Hazard Thresholds

In 2018 and 2019, heatwaves set all-time temperature records around the world and caused adverse effects on human health, agriculture, natural ecosystems, and infrastructure. Often, severe impacts relate to the joint spatial and temporal extent of the heatwaves, but most research so far focuses either on spatial or temporal attributes of heatwaves. Furthermore, sensitivity of heatwaves characteristics to the choice of the heatwave thresholds in a warming climate are rarely discussed. Here, we analyze the largest spatiotemporal moderate heatwaves—that is, three-dimensional (space-time) clusters of hot days—in simulations of global climate models. We use three different hazard thresholds to define a hot day: fixed thresholds (time-invariant climatological thresholds), seasonally moving thresholds based on changes in the summer means, and fully moving thresholds (hot days defined relative to the future climatology). We find a substantial increase of spatiotemporally contiguous moderate heatwaves with global warming using fixed thresholds, whereas changes for the other two hazard thresholds are much less pronounced. In particular, no or very little changes in the overall magnitude, spatial extent, and duration are detected when heatwaves are defined relative to the future climatology using a temporally fully moving threshold. This suggests a dominant contribution of thermodynamic compared to dynamic effects in global climate model simulations. The similarity between seasonally moving and fully moving thresholds indicates that seasonal mean warming alone can explain large parts of the warming of extremes. The strong sensitivity of simulated future heatwaves to hazard thresholds should be considered in the projections of potential future heat-related impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
NASA NTRS2009

Carbon Nanotube Based Chemical Sensors for Space and Terrestrial Applications

A nanosensor technology has been developed using nanostructures, such as single walled carbon nanotubes (SWNTs), on a pair of interdigitated electrodes (IDE) processed with a silicon-based microfabrication and micromachining technique. The IDE fingers were fabricated using photolithography and thin film metallization techniques. Both in-situ growth of nanostructure materials and casting of the nanostructure dispersions were used to make chemical sensing devices. These sensors have been exposed to nitrogen dioxide, acetone, benzene, nitrotoluene, chlorine, and ammonia in the concentration range of ppm to ppb at room temperature. The electronic molecular sensing of carbon nanotubes in our sensor platform can be understood by intra- and inter-tube electron modulation in terms of charge transfer mechanisms. As a result of the charge transfer, the conductance of p-type or hole-richer SWNTs in air will change. Due to the large surface area, low surface energy barrier and high thermal and mechanical stability, nanostructured chemical sensors potentially can offer higher sensitivity, lower power consumption and better robustness than the state-of-the-art systems, which make them more attractive for defense and space applications. Combined with MEMS technology, light weight and compact size sensors can be made in wafer scale with low cost. Additionally, a wireless capability of such a sensor chip can be used for networked mobile and fixed-site detection and warning systems for military bases, facilities and battlefield areas.

Li, Jing↗
NASA NTRS1975

Fixed-range optimum trajectories for short-haul aircraft

An algorithm, based on the energy-state method, is derived for calculating optimum trajectories with a range constraint. The basis of the algorithm is the assumption that optimum trajectories consist of, at most, three segments: an increasing energy segment (climb); a constant energy segment (cruise); and a decreasing energy segment (descent). This assumption allows energy to be used as the independent variable in the increasing and decreasing energy segments, thereby eliminating the integration of a separate adjoint differential equation and simplifying the calculus of variations problem to one requiring only pointwise extremization of algebraic functions. The algorithm is used to compute minimum fuel, minimum time, and minimum direct-operating-cost trajectories, with range as a parameter, for an in-service CTOL aircraft and for an advanced STOL aircraft. For the CTOL aircraft and the minimum-fuel performance function, the optimum controls, consisting of air-speed and engine power setting, are continuous functions of the energy in both climb and descent as well as near the maximum or cruise energy. This is also true for the STOL aircraft except in the descent where at one energy level a nearly constant energy dive segment occurs, yielding a discontinuity in the airspeed at that energy. The reason for this segment appears to be the relatively high fuel flow at idle power of the engines used by this STOL aircraft. Use of a simplified trajectory which eliminates the dive increases the fuel consumption of the total descent trajectory by about 10 percent and the time to fly the descent by about 19 percent compared to the optimum.

Erzberger, H.↗
NASA NTRS1988

Controlling basins of attraction in a neural network-based telemetry monitor

The size of the basins of attraction around fixed points in recurrent neural nets (NNs) can be modified by a training process. Controlling these attractive regions by presenting training data with various amount of noise added to the prototype signal vectors is discussed. Application of this technique to signal processing results in a classification system whose sensitivity can be controlled. This new technique is applied to the classification of temporal sequences in telemetry data.

Bell, Benjamin↗
NASA NTRSDate not supplied

Long -Term Architecture Development For The Moon And M

Developing an enterprise-level architecture encompassing future human-robotic science and exploration at the Moon and Mars requires a visionary approach that ensures NASA is responsive to national priorities and global science and technology advancement objectives. While the initial capabilities needed to return humans to the Moon may be well understood, NASA is still formulating a long-term infrastructure at the Moon and working to narrow the trade space for the first human missions to Mars. This paper will focus on the formulation and current status of engineering and design applications for a long-term and robust lunar architecture that will implement the Artemis Base Camp concept, including pre-formulation activities and elements currently in formulation. Authors will demonstrate how the Moon-to-Mars campaign approach fosters commonality of requirements and standards across individual mission elements, as well as multi-destination systems and operations, to reduce risk and encourage healthy competition in the growing space market. Among the Artemis Base Camp elements discussed will be multiple surface mobility elements, a fixed, anchoring surface habitat, fission surface power, and an in-situ resource development pilot plant. The narrative will clearly illustrate the direct evolution of the base camp elements to a minimal Mars architecture concept, and also outline unique development efforts that will be required in the next decade to make it possible to send humans to the Red Planet as early as the 2030s.

Greg Chavers↗
DOE OSTI2020

SO(3)-invariance of informed-graph-based deep neural network for anisotropic elastoplastic materials

This work examines the frame-invariance (and the lack thereof) exhibited in simulated anisotropic elasto-plastic responses generated from supervised machine learning of classical multi-layer and informed-graph-based neural networks, and proposes different remedies to fix this drawback. The inherent hierarchical relations among physical quantities and state variables in an elasto-plasticity model are first represented as informed, directed graphs, where three variations of the graph are tested. While feed-forward neural networks are used to train path-independent constitutive relations (e.g., elasticity), recurrent neural networks are used to replicate responses that depends on the deformation history, i.e. or path dependent. In dealing with the objectivity deficiency, we use the spectral form to represent tensors and, subsequently, three metrics, the Euclidean distance between the Euler Angles, the distance from the identity matrix, and geodesic on the unit sphere in Lie algebra, can be employed to constitute objective functions for the supervised machine learning. In this, the aim is to minimize the measured distance between the true and the predicted 3D rotation entities. Following this, we conduct numerical experiments on how these metrics, which are theoretically equivalent, may lead to differences in the efficiency of the supervised machine learning as well as the accuracy and robustness of the resultant models. Neural network models trained with tensors represented in component form for a given Cartesian coordinate system are used as a benchmark. Our numerical tests show that, even given the same amount of information and data, the quality of the anisotropic elasto-plasticity model is highly sensitive to the way tensors are represented and measured. The results reveal that using a loss function based on geodesic on the unit sphere in Lie algebra together with an informed, directed graph yield significantly more accurate rotation prediction than the other tested approaches.

42 ENGINEERING↗
NASA NTRS1975

DC-to-AC inverter ratio failure detector

Failure detection technique is based upon input-output ratios, which is independent of inverter loading. Since inverter has fixed relationship between V-in/V-out and I-in/I-out, failure detection criteria are based on this ratio, which is simply inverter transformer turns ratio, K, equal to primary turns divided by secondary turns.

Ebersole, T. J.↗
DOE OSTI2019

Demonstration of High-Temperature Calcium-Based Thermochemical Energy Storage System for use with Concentrating Solar Power Facilities

Thermochemical energy storage (TCES) systems offer several advantages over sensible heat storage via molten salts for concentrating solar power (CSP) including: energy density, cost, indefinite storage time, and no risk of freezing. SR’s TCES system utilizes a CaO-based carbonation reaction at high temperature in a fixed bed heat exchanger reactor. The SunShot APOLLO project focuses on the validation of the calcium oxide sorbent for capacity, durability, system economics, and demonstration of the system at a small pilot scale, including system control and operation in simulated on-sun conditions, discharging at 720°C. Under phase I SR completed evaluation of the sorbent loaded in a single-channel heat exchanger reactor. The major accomplishments of phase II are: Design, fabrication and commissioning of a 4 kWhth pilot plant (50x capacity increase from previous bench scale) with a closed-loop CO 2 system, and a commercially relevant heat exchange reactor. The heat exchange reactor has been designed with state-of-the-art modeling tools to ensure 1) sufficient lifetime of the Incoloy body and 2) performance of the packed bed reactor will be adequate to meet the milestones. The rest of the pilot system has been designed with off-the shelf components to maximize reliability and cost effectiveness. The system is highly instrumented and capable of time resolved, independent measurements of the heat and mass balances respectively. Major developments in the technoeconomic analysis (TEA) include 1) reduction of the cost of membrane gas storage for the near-term and future systems and 2) integration with liquid metal receivers and particle receivers for higher decarbonation temperatures and pressures which reduced the cost of gas compression and increased system efficiency. The result are three scenarios with costs bases of 21.9 dollars, 14.3 dollars, and 10.9 dollars/kWh th corresponding to a real LCOE of 59, 57, 56 dollars/MW he , respectively. The basic operations of the energy storage system were demonstrated for carbonation (discharging) and decarbonation (charging) over short time periods. Excellent control of the CO 2 mass balance across the reactor was achieved with mass flow controllers and the basic operation of the level control of the CO 2 gas bladder was achieved. The system was apparently free from leaks and operated continuously for 18 days with no mechanical failures, thus meeting milestone 2.5.5. The major shortcomings of the system had to do with the controls which prevented us from deep cycling and or reaching high cycles. We were unable to decarbonate (charge) the system for more than a few minutes at a time, which was much shorter than the design target of 10 hrs. This issue could not be resolved due to facility availability and contract closure. One major finding is that CaO-based TCES is most cost efficient when charged with HTF (heat transfer fluid) temperatures >850°C to reach the round-trip exergy efficiency and system cost targets which are higher temperatures than those considered for Gen 3 CSP. Many of the balance of plant components do not exist today, however we are encouraged by our findings that in general with more work we are able to reduce the capital cost, for example with the membrane gas storage, which is an innovative component in itself. The CaO-based TCES system has potential to meet the latest SunShot 2030 goals of LCOE at 50 $/MW he with capital costs of <11/kWh th .

14 SOLAR ENERGY↗
DOE OSTI2019

Demonstration of High-Temperature Calcium-Based Thermochemical Energy Storage System for use with Concentrating Solar Power Facilities

Thermochemical energy storage (TCES) systems offer several advantages over sensible heat storage via molten salts for concentrating solar power (CSP) including: energy density, cost, indefinite storage time, and no risk of freezing. SR’s TCES system utilizes a CaO-based carbonation reaction at high temperature in a fixed bed heat exchanger reactor. The SunShot APOLLO project focuses on the validation of the calcium oxide sorbent for capacity, durability, system economics, and demonstration of the system at a small pilot scale, including system control and operation in simulated on-sun conditions, discharging at 720°C. Under phase I SR completed evaluation of the sorbent loaded in a single-channel heat exchanger reactor. The major accomplishments of phase II are: Design, fabrication and commissioning of a 4 kWhth pilot plant (50x capacity increase from previous bench scale) with a closed-loop CO 2 system, and a commercially relevant heat exchange reactor. The heat exchange reactor has been designed with state-of-the-art modeling tools to ensure 1) sufficient lifetime of the Incoloy body and 2) performance of the packed bed reactor will be adequate to meet the milestones. The rest of the pilot system has been designed with off-the shelf components to maximize reliability and cost effectiveness. The system is highly instrumented and capable of time resolved, independent measurements of the heat and mass balances respectively. Major developments in the technoeconomic analysis (TEA) include 1) reduction of the cost of membrane gas storage for the near-term and future systems and 2) integration with liquid metal receivers and particle receivers for higher decarbonation temperatures and pressures which reduced the cost of gas compression and increased system efficiency. The result are three scenarios with costs bases of 21.9 dollars, 14.3 dollars, and 10.9 dollars/kWhth corresponding to a real LCOE of 59, 57, 56 dollars/MWhe, respectively. The basic operations of the energy storage system were demonstrated for carbonation (discharging) and decarbonation (charging) over short time periods. Excellent control of the CO 2 mass balance across the reactor was achieved with mass flow controllers and the basic operation of the level control of the CO 2 gas bladder was achieved. The system was apparently free from leaks and operated continuously for 18 days with no mechanical failures, thus meeting milestone 2.5.5. The major shortcomings of the system had to do with the controls which prevented us from deep cycling and or reaching high cycles. We were unable to decarbonate (charge) the system for more than a few minutes at a time, which was much shorter than the design target of 10 hrs. This issue could not be resolved due to facility availability and contract closure. One major finding is that CaO-based TCES is most cost efficient when charged with HTF (heat transfer fluid) temperatures >850°C to reach the round-trip exergy efficiency and system cost targets which are higher temperatures than those considered for Gen 3 CSP. Many of the balance of plant components do not exist today, however we are encouraged by our findings that in general with more work we are able to reduce the capital cost, for example with the membrane gas storage, which is an innovative component in itself. The CaO-based TCES system has potential to meet the latest SunShot 2030 goals of LCOE at 50 dollars/MWhe with capital costs of <11/kWhth.

14 SOLAR ENERGY↗
NASA NTRS2000

Top-of-Atmosphere Albedo Estimation from Angular Distribution Models using Scene Identification from Satellite Cloud Property Retrievals

The next generation of Earth radiation budget satellite instruments will routinely merge estimates of global top-of-atmosphere radiative fluxes with cloud properties. This information will offer many new opportunities for validating radiative transfer models and cloud parameterizations in climate models. In this study, five months of POLarization and Directionality of the Earth's Reflectances (POLDER) 670 nm radiance measurements are considered in order to examine how satellite cloud property retrievals can be used to define empirical Angular Distribution Models (ADMs) for estimating top-of-atmosphere (TOA) albedo. ADMs are defined for 19 scene types defined by satellite retrievals of cloud fraction and cloud optical depth. Two approaches are used to define the ADM scene types: The first assumes there are no biases in the retrieved cloud properties and defines ADMs for fixed discrete intervals of cloud fraction and cloud optical depth (fixed-tau approach). The second approach involves the same cloud fraction intervals, but uses percentile intervals of cloud optical depth instead (percentile-tau approach). Albedos generated using these methods are compared with albedos inferred directly from the mean observed reflectance field. Albedos based on ADMs that assume cloud properties are unbiased (fixed-tau approach) show a strong systematic dependence on viewing geometry. This dependence becomes more pronounced with increasing solar zenith angle, reaching approximately equals 12% (relative) between near-nadir and oblique viewing zenith angles for solar zenith angles between 60 deg and 70 deg. The cause for this bias is shown to be due to biases in the cloud optical depth retrievals. In contrast, albedos based on ADMs built using percentile intervals of cloud optical depth (percentile-tau approach) show very little viewing zenith angle dependence and are in good agreement with albedos obtained by direct integration of the mean observed reflectance field (less than 1% relative error). When the ADMs are applied separately to populations consisting of only liquid water and ice clouds, significant biases in albedo with viewing geometry are observed (particularly at low sun elevations), highlighting the need to account for cloud phase both in cloud optical depth retrievals and in defining ADM scene types. ADM-derived monthly mean albedos determined for all 5 deg x 5 deg latitude/longitude regions over ocean are in good agreement (regional RMS relative errors less than 2%) with those obtained by direct integration when ADM albedos inferred from specific angular bins are averaged together. Albedos inferred from near-nadir and oblique viewing zenith angles are the least accurate, with regional RMS errors reaching approximately 5-10% (relative). Compared to an earlier study involving ERBE ADMs, regional mean albedos based on the 19 scene types considered here show a factor of 4 reduction in bias error and a factor of 3 reduction in RMS error.

Loeb, N. G.↗
NASA NTRS2018

Shifting Data Collection from a Fixed to an Adaptive Sampling Paradigm

For domains where data are difficult to obtain due to human or resource limitations, an emphasis is needed to efficiently explore the dimensions of information spaces to acquire any given response of interest. Many disciplines are still making the transition from brute force, dense, full factorial exploration of their information spaces to a more efficient design of experiments approach; the latter being in use successfully for many decades in agricultural and automotive applications. Although this transition is still incomplete, groundwork must be laid for incorporating the next generation of algorithms to adaptively explore the information space in response to data collected, as well as any resulting empirical models (i.e., metamodels). The methodology in the present work was to compare metamodel quality using a fixed sampling technique compared to an adaptive sampling technique based on metamodel variance. In order to quantify metamodeling errors, a delta method was used to provide quantitative model variance estimates. The present methodology was applied to a design space with an air-breathing engine performance response. It was shown that competitive metamodel quality with lower associated error could be achieved for an adaptive sampling technique for the same level of effort as a fixed, a priori sampling technique.

Axdahl, Erik L.↗
DOE OSTI2022

Acid-Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers

Peptide amphiphiles are a class of molecules that can self-assemble into a variety of supramolecular structures, including high-aspect-ratio nanofibers. It is challenging to model and predict the charges in these supramolecular nanofibers because the ionization state of the peptides are not fixed but liable to change due to the acid-base equilibrium that is coupled to the structural organization of the peptide amphiphile molecules. Here, we have developed a theoretical model to describe and predict the amount of charge found on self-assembled peptide amphiphiles as a function of pH and ion concentration. In particular, we computed the amount of charge of peptide amphiphiles nanofibers with the sequence C 16 − V 2 A 2 E 2 . In our theoretical formulation, we consider charge regulation of the carboxylic acid groups, which involves the acid-base chemical equilibrium of the glutamic acid residues and the possibility of ion condensation. The charge regulation is coupled with the local dielectric environment by allowing for a varying dielectric constant that also includes a position-dependent electrostatic solvation energy for the charged species. We find that the charges on the glutamic acid residues of the peptide amphiphile nanofiber are much lower than the same functional group in aqueous solution. There is a strong coupling between the charging via the acid-base equilibrium and the local dielectric environment. Our model predicts a much lower degree of deprotonation for a position-dependent relative dielectric constant compared to a constant dielectric background. Furthermore, the shape and size of the electrostatic potential as well as the counterion distribution are quantitatively and qualitatively different. These results indicate that an accurate model of peptide amphiphile self-assembly must take into account charge regulation of acidic groups through acid–base equilibria and ion condensation, as well as coupling to the local dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗