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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

A Hybrid Satellite-Terrestrial Approach to Aeronautical Communication Networks

Rapid growth in air travel has been projected to continue for the foreseeable future. To maintain a safe and efficient national and global aviation system, significant advances in communications systems supporting aviation are required. Satellites will increasingly play a critical role in the aeronautical communications network. At the same time, current ground-based communications links, primarily very high frequency (VHF), will continue to be employed due to cost advantages and legacy issues. Hence a hybrid satellite-terrestrial network, or group of networks, will emerge. The increased complexity of future aeronautical communications networks dictates that system-level modeling be employed to obtain an optimal system fulfilling a majority of user needs. The NASA Glenn Research Center is investigating the current and potential future state of aeronautical communications, and is developing a simulation and modeling program to research future communications architectures for national and global aeronautical needs. This paper describes the primary requirements, the current infrastructure, and emerging trends of aeronautical communications, including a growing role for satellite communications. The need for a hybrid communications system architecture approach including both satellite and ground-based communications links is explained. Future aeronautical communication network topologies and key issues in simulation and modeling of future aeronautical communications systems are described.

Kerczewski, Robert J.↗
DOE OSTI2026

Biocatalyst discovery and design for plastics deconstruction: A multi‐scale perspective

Plastic waste accumulation poses significant environmental challenges due to a lack of economical solutions for the molecular deconstruction of diverse synthetic polymers. Biological‐based degradation offers promise but is hindered by the crystallinity, hydrophobicity, and additive complexity of plastics, which restrict biocatalyst access and activity. To address these problems, we propose a multi‐scale framework that combines detailed materials characterization, optimization of plastic‐biomolecular interfacial interactions, and enhancement of biocatalytic kinetics to develop effective plastic‐deconstructing enzymes. This approach leverages principles from reaction kinetics, transport and interfacial phenomena, and enzyme engineering to systematically address barriers across diverse plastic types. Our framework aims to accelerate the discovery and optimization of biocatalysts capable of scalable, selective, and efficient deconstruction of plastic waste. These advances hold potential to enable sustainable biological recycling and upcycling pathways, contributing to global efforts in mitigating plastic pollution and promoting circular material economies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adaptive Pore Opening to Form Tailored Adsorption Sites in a Cooperatively Flexible Framework Enables Record Inverse Propane/Propylene Separation

A proposed low-energy alternative to the separation of alkanes from alkenes by energy-intensive cryogenic distillation is separation by porous adsorbents. Unfortunately, most adsorbents preferentially take up the desired, high-value major component alkene, requiring frequent regeneration. Adsorbents with inverse selectivity for the minor component alkane would enable the direct production of purified, reagent-grade alkene, greatly reducing global energy consumption. However, such materials are exceedingly rare, especially for propane/propylene separation. Here, we report that through adaptive and spontaneous pore size and shape adaptation to optimize an ensemble of weak noncovalent interactions, the structurally responsive metal-organic framework CdIF-13 (sod-Cd(benzimidazolate) 2 ) exhibits inverse selectivity for propane over propylene with record-setting separation performance under industrially relevant temperature, pressure, and mixture conditions. Powder synchrotron X-ray diffraction measurements combined with first-principles calculations yield atomic-scale insight and reveal the induced fit mechanism of adsorbate-specific pore adaptation and ensemble interactions between ligands and adsorbates. Dynamic column breakthrough measurements confirm that CdIF-13 displays selectivity under mixed-component conditions of varying ratios, with a record measured selectivity factor of α ≈ 3 at 95:5 propylene:propane at 298 K and 1 bar. When sequenced with a low-cost rigid adsorbent, we demonstrated the direct purification of propylene under ambient conditions. In conclusion, this combined atomic-level structural characterization and performance testing firmly establishes how cooperatively flexible materials can be capable of unprecedented separation factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Electronic and magnetic properties of small rhodium clusters

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stabilization of model-based networked control systems

A class of networked control systems called Model-Based Networked Control Systems (MB-NCSs) is considered. Stabilization of MB-NCSs is studied using feedback controls and simulation of stabilization for different feedbacks is made with the purpose to reduce the network trafic. The feedback control input is applied in a compensated model of the plant that approximates the plant dynamics and stabilizes the plant even under slow network conditions. Conditions for global exponential stabilizability and for the choosing of a feedback control input for a given constant time between the information moments of the network are derived. An optimal control problem to obtain an optimal feedback control is also presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPT process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Equivalent plate analysis of aircraft wing box structures with general planform geometry

A new equilvalent plate analysis formulation is described which is capable of modeling aircraft wing structures with a general planform such as cranked wing boxes. Multiple trapezoidal segments are used to represent such planforms. A Ritz solution technique is used in conjunction with global displacement functions which encompass all the segments. This Ritz solution procedure is implemented efficiently into a computer program so that it can be used by rigorous optimization algorithms for application in early preliminary design. A direct method to interface this structural analysis procedure with aerodynamic programs for use in aeroelastic calculations is described. This equivalent plate analysis procedure is used to calculate the static deflections and stresses and vibration frequencies and modes of an example wing configuration. The numerical results are compared with results from a finite element model of the same configuration to illustrate typical levels of accuracy and computation times resulting from use of this procedure.

Giles, G. L.↗
NASA NTRS1986

Equivalent plate analysis of aircraft wing box structures with general planform geometry

A new equivalent plate analysis formulation is described which is capable of modeling aircraft wing structures with a general planform such as cranked wing boxes. Multiple trapezoidal segments are used to represent such planforms. A Ritz solution technique is used in conjunction with global displacement functions which encompass all the segments. This Ritz solution procedure is implemented efficiently into a computer program so that it can be used by rigorous optimization algorithms for application in early preliminary design. A direct method to interface this structural analysis procedure with aerodynamic programs for use in aeroelastic calculations is described. This equivalent plate analysis procedure is used to calculate the static deflections and stresses and vibration frequencies and modes of an example wing configuration. The numerical results are compared with results from a finite element model of the same configuration to illustrate typical levels of accuracy and computation times resulting from use of this procedure.

Giles, G. L.↗
NASA NTRS1998

Comparison of Response Surface and Kriging Models for Multidisciplinary Design Optimization

In this paper, we compare and contrast the use of second-order response surface models and kriging models for approximating non-random, deterministic computer analyses. After reviewing the response surface method for constructing polynomial approximations, kriging is presented as an alternative approximation method for the design and analysis of computer experiments. Both methods are applied to the multidisciplinary design of an aerospike nozzle which consists of a computational fluid dynamics model and a finite-element model. Error analysis of the response surface and kriging models is performed along with a graphical comparison of the approximations, and four optimization problems m formulated and solved using both sets of approximation models. The second-order response surface models and kriging models-using a constant underlying global model and a Gaussian correlation function-yield comparable results.

Simpson, Timothy W.↗
NASA NTRS2021

Evaluation of Global Surface Water Temperature Data Sets for use in Passive Remote Sensing of Soil Moisture

Inland open water bodies often pose a systematic error source in the passive remote sensing retrievals of soil moisture. Water temperature is a necessary variable used to compute water emissions that is required to be subtracted from satellite observation to yield actual emissions from the land portion, which in turn generates accurate soil moisture retrievals. Therefore, overestimation of soil moisture can often be corrected using concurrent water temperature data in the overall mitigation procedure. In recent years, several data sets of lake water temperature have become available, but their specifications and accuracy have rarely been investigated in the context of passive soil moisture remote sensing on a global scale. For this reason, three lake temperature products were evaluated against in-situ measurements from 2007 to 2011. The data sets include the lake surface water temperature (LSWT) from Global Observatory of Lake Responses to Environmental Change (GloboLakes), the Copernicus Global Land Operations Cryosphere and Water (C-GLOPS), as well as the lake mix-layer temperature (LMLT) from the European Centers for Medium-Range Weather Forecast (ECMWF) ERA5 Land Reanalysis. GloboLakes, C-GLOPS, and ERA5 Land have overall comparable performance with Pearson correlations (R) of 0.87, 0.92 and 0.88 in comparison with in-situ measurements. LSWT products exhibit negative median biases of −0.27 K (GloboLakes) and −0.31 K (C-GLOPS), whereas the median bias of LMLT is 1.56 K. When mapped from their respective native resolutions to a common 9 km Equal-Area Scalable Earth (EASE) Grid 2.0 projection, similar relative performance was observed. LMLT and LSWT data are closer in performance over the 9 km grid cells that exhibit a small range of lake cover fractions (0.05–0.5). Despite comparable relative performance, ERA5 Land shows great advantages in spatial coverage and temporal resolution. In summary, an integrated evaluation on data accuracy, long-term availability, global coverage, temporal resolution, and regular forward processing with modest data latency led us to conclude that LMLT from the ERA5 Land Reanalysis product represents the most optimal path for use in the development of a long-term soil moisture product.

Runze Zhang↗
DOE OSTI2024

Two-Step Hyperparameter Optimization Method: Accelerating Hyperparameter Search by Using a Fraction of a Training Dataset

Abstract Hyperparameter optimization (HPO) is an important step in machine learning (ML) model development, but common practices are archaic—primarily relying on manual or grid searches. This is partly because adopting advanced HPO algorithms introduces added complexity to the workflow, leading to longer computation times. This poses a notable challenge to ML applications, as suboptimal hyperparameter selections curtail the potential of ML model performance, ultimately obstructing the full exploitation of ML techniques. In this article, we present a two-step HPO method as a strategic solution to curbing computational demands and wait times, gleaned from practical experiences in applied ML parameterization work. The initial phase involves a preliminary evaluation of hyperparameters on a small subset of the training dataset, followed by a reevaluation of the top-performing candidate models postretraining with the entire training dataset. This two-step HPO method is universally applicable across HPO search algorithms, and we argue it has attractive efficiency gains. As a case study, we present our recent application of the two-step HPO method to the development of neural network emulators for aerosol activation. Although our primary use case is a data-rich limit with many millions of samples, we also find that using up to 0.0025% of the data—a few thousand samples—in the initial step is sufficient to find optimal hyperparameter configurations from much more extensive sampling, achieving up to 135× speedup. The benefits of this method materialize through an assessment of hyperparameters and model performance, revealing the minimal model complexity required to achieve the best performance. The assortment of top-performing models harvested from the HPO process allows us to choose a high-performing model with a low inference cost for efficient use in global climate models (GCMs).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Modeling the Absorbing Aerosol Index

We propose a scheme to model the absorbing aerosol index and improve the biomass carbon inventories by optimizing the difference between TOMS aerosol index (AI) and modeled AI with an inverse model. Two absorbing aerosol types are considered, including biomass carbon and mineral dust. A priori biomass carbon source was generated by Liousse et al [1996]. Mineral dust emission is parameterized according to surface wind and soil moisture using the method developed by Ginoux [2000]. In this initial study, the coupled CCM1 and GRANTOUR model was used to determine the aerosol spatial and temporal distribution. With modeled aerosol concentrations and optical properties, we calculate the radiance at the top of the atmosphere at 340 nm and 380 nm with a radiative transfer model. The contrast of radiance at these two wavelengths will be used to calculate AI. Then we compare the modeled AI with TOMS AI. This paper reports our initial modeling for AI and its comparison with TOMS Nimbus 7 AI. For our follow-on project we will model the global AI with aerosol spatial and temporal distribution recomputed from the IMPACT model and DAO GEOS-1 meteorology fields. Then we will build an inverse model, which applies a Bayesian inverse technique to optimize the agreement of between model and observational data. The inverse model will tune the biomass burning source strength to reduce the difference between modelled AI and TOMS AI. Further simulations with a posteriori biomass carbon sources from the inverse model will be carried out. Results will be compared to available observations such as surface concentration and aerosol optical depth.

Penner, Joyce↗
DOE OSTI2018

Exploring the posterior surface of the large scale structure reconstruction

The large scale structure (LSS) of the universe is generated by the linear density gaussian modes, which are evolved into the observed nonlinear LSS. Given a set of data the posterior surface of the modes is convex in the linear regime, leading to a unique global maximum (MAP), but this is no longer guaranteed in the nonlinear regime. In this paper we investigate the nature of posterior surface using the recently developed MAP reconstruction method, with a simplified but realistic N-body simulation as the forward model. The reconstruction method uses optimization with analytic gradients from back-propagation through the simulation. For low noise cases we recover the initial conditions well into the nonlinear regime (k~ 1 h/Mpc) nearly perfectly. We show that the large scale modes can be recovered more precisely than the linear expectation, which we argue is a consequence of nonlinear mode coupling. For noise levels achievable with current and planned LSS surveys the reconstruction cannot recover very small scales due to noise. We see some evidence of non-convexity, specially for smaller scales where the non-injective nature of the mappings: several very different initial conditions leading to the same near perfect final data reconstruction. We investigate the nature of these phenomena further using a 1-d toy gravity model, where many well separated local maximas are found to have identical data likelihood but differ in the prior. We also show that in 1-d the prior favors some solutions over the true solution, though no clear evidence of these in 3-d. Our main conclusion is that on very small scales and for a very low noise the posterior surface is multi-modal and the global maximum may be unreachable with standard methods, while for realistic noise levels in the context of the current and next generation LSS surveys MAP optimization method is likely to be nearly optimal.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

Assessment of Mars Atmospheric Temperature Retrievals from the Thermal Emission Spectrometer Radiances

Motivated by the needs of Mars data assimilation. particularly quantification of measurement errors and generation of averaging kernels. we have evaluated atmospheric temperature retrievals from Mars Global Surveyor (MGS) Thermal Emission Spectrometer (TES) radiances. Multiple sets of retrievals have been considered in this study; (1) retrievals available from the Planetary Data System (PDS), (2) retrievals based on variants of the retrieval algorithm used to generate the PDS retrievals, and (3) retrievals produced using the Mars 1-Dimensional Retrieval (M1R) algorithm based on the Optimal Spectral Sampling (OSS ) forward model. The retrieved temperature profiles are compared to the MGS Radio Science (RS) temperature profiles. For the samples tested, the M1R temperature profiles can be made to agree within 2 K with the RS temperature profiles, but only after tuning the prior and error statistics. Use of a global prior that does not take into account the seasonal dependence leads errors of up 6 K. In polar samples. errors relative to the RS temperature profiles are even larger. In these samples, the PDS temperature profiles also exhibit a poor fit with RS temperatures. This fit is worse than reported in previous studies, indicating that the lack of fit is due to a bias correction to TES radiances implemented after 2004. To explain the differences between the PDS and Ml R temperatures, the algorithms are compared directly, with the OSS forward model inserted into the PDS algorithm. Factors such as the filtering parameter, the use of linear versus nonlinear constrained inversion, and the choice of the forward model, are found to contribute heavily to the differences in the temperature profiles retrieved in the polar regions, resulting in uncertainties of up to 6 K. Even outside the poles, changes in the a priori statistics result in different profile shapes which all fit the radiances within the specified error. The importance of the a priori statistics prevents reliable global retrievals based a single a priori and strongly implies that a robust science analysis must instead rely on retrievals employing localized a priori information, for example from an ensemble based data assimilation system such as the Local Ensemble Transform Kalman Filter (LETKF).

Hoffman, Matthew J.↗
DOE OSTI2021

Assessment of model parameters in MFiX particle-in-cell approach

The limitations in numerical treatment of solids-phase in conventional methods like Discrete Element Model and Two-Fluid Model have facilitated the development of alternative techniques such as Particle-In-Cell (PIC). However, a number of parameters are involved in PIC due to its empiricism. In this work, global sensitivity analysis of PIC model parameters is performed under three distinct operating regimes common in chemical engineering applications, viz. settling bed, bubbling fluidized bed and circulating fluidized bed. Simulations were performed using the PIC method in Multiphase Flow with Interphase eXchanges (MFiX) developed by National Energy Technology Laboratory (NETL). A non-intrusive uncertainty quantification (UQ) based approach is applied using Nodeworks to first construct an adequate surrogate model and then identify the most influential parameters in each case. This knowledge will aid in developing an effective design of experiments and determine optimal parameters through techniques such as deterministic or statistical calibration.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2016

Application of Aviation Turbulence Information to Air-Traffic Management (ATM): Chapter - 24

Unexpected turbulence especially in the upper troposphere and lower stratosphere where cabin crews and passengers in cruising aircraft are likely to unbuckle causes in-flight injuries, structural damage, and flight delay. Therefore, turbulence information can be used to improve safety while pursuing efficiency in Air-Traffic Management (ATM). In this chapter, simple modeling of aircraft trajectories combined with wind and turbulence predictions can suggest the optimal solution of flight plans that minimizes both total flight time (e.g., fuel consumption) and potential encounters of turbulence from departure to arrival airports. Also, probabilistic ensemble turbulence forecasts are applied to suggest an optimal strategic and tactical ATM route planning in a given weather and turbulence condition in the United States which are evaluated against in situ Eddy Dissipation Rate observations from commercial aircraft. Finally, variations of long-haul trans-Oceanic flight routes and their turbulence potentials are investigated using a global reanalysis data to understand how the upper-level large-scale flow patterns can affect the long-term ATM planning through the changes of winds and turbulence conditions.

Wind Optimal↗
NASA NTRS2014

Improved Algorithms for Accurate Retrieval of UV - Visible Diffuse Attenuation Coefficients in Optically Complex, Inshore Waters

Photochemical processes driven by high-energy ultraviolet radiation (UVR) in inshore, estuarine, and coastal waters play an important role in global bio geochemical cycles and biological systems. A key to modeling photochemical processes in these optically complex waters is an accurate description of the vertical distribution of UVR in the water column which can be obtained using the diffuse attenuation coefficients of down welling irradiance (Kd()). The Sea UV Sea UVc algorithms (Fichot et al., 2008) can accurately retrieve Kd ( 320, 340, 380,412, 443 and 490 nm) in oceanic and coastal waters using multispectral remote sensing reflectances (Rrs(), Sea WiFS bands). However, SeaUVSeaUVc algorithms are currently not optimized for use in optically complex, inshore waters, where they tend to severely underestimate Kd(). Here, a new training data set of optical properties collected in optically complex, inshore waters was used to re-parameterize the published SeaUVSeaUVc algorithms, resulting in improved Kd() retrievals for turbid, estuarine waters. Although the updated SeaUVSeaUVc algorithms perform best in optically complex waters, the published SeaUVSeaUVc models still perform well in most coastal and oceanic waters. Therefore, we propose a composite set of SeaUVSeaUVc algorithms, optimized for Kd() retrieval in almost all marine systems, ranging from oceanic to inshore waters. The composite algorithm set can retrieve Kd from ocean color with good accuracy across this wide range of water types (e.g., within 13 mean relative error for Kd(340)). A validation step using three independent, in situ data sets indicates that the composite SeaUVSeaUVc can generate accurate Kd values from 320 490 nm using satellite imagery on a global scale. Taking advantage of the inherent benefits of our statistical methods, we pooled the validation data with the training set, obtaining an optimized composite model for estimating Kd() in UV wavelengths for almost all marine waters. This optimized composite set of SeaUVSeaUVc algorithms will provide the optical community with improved ability to quantify the role of solar UV radiation in photochemical and photobiological processes in the ocean.

UV↗