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At least 595 records · Page 33

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DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Scalable Bayesian Physics-Informed Kolmogorov-Arnold Networks

Uncertainty quantification (UQ) plays a pivotal role in scientific machine learning, especially when surrogate models are used to approximate complex systems. Although multilayer perceptions (MLPs) are commonly employed as surrogates, they often suffer from overfitting due to their large number of parameters. Kolmogorov-Arnold networks (KANs) offer an alternative solution with fewer parameters. However, gradient-based inference methods, such as Hamiltonian Monte Carlo (HMC), may result in computational inefficiency when applied to KANs, especially for large-scale datasets, due to the high cost of back-propagation. To address these challenges, we propose a novel approach, combining the dropout Tikhonov ensemble Kalman inversion (DTEKI) with Chebyshev KANs. This gradient-free method effectively mitigates overfitting and enhances numerical stability. In addition, we incorporate the active subspace method to reduce the parameter-space dimensionality, allowing us to improve the accuracy of predictions and obtain more reliable uncertainty estimates. Extensive experiments demonstrate the efficacy of our approach in various test cases, including scenarios with large datasets and high noise levels. Our results show that the new method achieves comparable or better accuracy, much higher efficiency as well as stability compared to HMC, in addition to scalability. Moreover, by leveraging the low-dimensional parameter subspace, our method preserves prediction accuracy while substantially reducing further the computational cost.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1978

Olivine cooling speedometers

Several kinetic models of zoning in olivines are discussed at length. The effects on predicted cooling rates of various assumptions used in the analyses are evaluated. It is concluded that the models of Walker et al. (1977) and Taylor et al. (1977) both provide underestimates of the cooling rate required to preserve a given compositional profile, and that both models as well as the model of Taylor et al. (1978) can be used to provide order-of-magnitude estimates of cooling rates. A new model is described which considers diffusion in both solid and liquid during crystallization as well as diffusion in the solid after crystallization is complete. The model provides a description of the compositional gradients which develop during crystallization as well as after cooling at various rates. Applied to olivine crystals nucleated at 1272 C in a high-iron analogue to Lunar Composition 15555, the model predicts only slight compositional gradients - in accord with electron beam microprobe measurements on crystals grown isothermally at this temperature.

Onorato, P. I. K.↗

NASA NTRS1983

Gravitational orientation of the orbital complex, Salyut-6--Soyuz

A simple mathematical model is proposed for the Salyut-6-Soyuz orbital complex motion with respect to the center of mass under the one-axis gravity-gradient orientation regime. This model was used for processing the measurements of the orbital complex motion parameters when the above orientation region was implemented. Some actual satellite motions are simulated and the satellite's aerodynamic parameters are determined. Estimates are obtained for the accuracy of measurements as well as that of the mathematical model.

Grecho, G. M.↗

NASA NTRS1988

High-resolution forbidden Ne II observations of the ionized filaments in the Galactic center

The forbidden Ne II 12.8 micron emission from the central 10 arcsec of the Galaxy has been observed with 1.5 arcsec resolution. The broad lines previously observed in this region are resolved into separate features associated with the filaments and knots of radio continuum emission present. The radial velocity varies rapidly and continuously with position along the filaments, with gradients of up to 30 km/s. The emission along the 'eastern arm' is mapped. The velocities are consistent with streams of gas orbiting about the center. A simple model of gravitationally dominated orbits fits the data; the masses estimated to lie within the orbits suggest the presence of a central mass of about 2.5 million solar. The implications of this model and possible objections to it are considered.

Serabyn, E.↗

NASA NTRS1993

An estimate of the second law thermodynamic efficiency of the various units comprising an Environmental Control and Life Support System (ECLSS)

The objective of this paper is to present an estimate of the second law thermodynamic efficiency of the various units comprising an Environmental Control and Life Support System (ECLSS). The technique adopted here is based on an evaluation of the 'lost work' within each functional unit of the subsystem. Pertinent information for our analysis is obtained from a user interactive integrated model of an ECLSS. The model was developed using ASPEN. A potential benefit of this analysis is the identification of subsystems with high entropy generation as the most likely candidates for engineering improvements. This work has been motivated by the fact that the design objective for a long term mission should be the evaluation of existing ECLSS technologies not only the basis of the quantity of work needed for or obtained from each subsystem but also on the quality of work. In a previous study Brandhorst showed that the power consumption for partially closed and completely closed regenerable life support systems was estimated as 3.5 kw/individual and 10-12 kw/individual respectively. With the increasing cost and scarcity of energy resources, our attention is drawn to evaluate the existing ECLSS technologies on the basis of their energy efficiency. In general the first law efficiency of a system is usually greater than 50 percent. From literature, the second law efficiency is usually about 10 percent. The estimation of second law efficiency of the system indicates the percentage of energy degraded as irreversibilities within the process. This estimate offers more room for improvement in the design of equipment. From another perspective, our objective is to keep the total entropy production of a life support system as low as possible and still ensure a positive entropy gradient between the system and the surroundings. The reason for doing so is as the entropy production of the system increases, the entropy gradient between the system and the surroundings decreases, and the system will gradually approach equilibrium with the surroundings until it reaches the point where the entropy gradient is zero. At this point no work can be extracted from the system. This is called the 'dead state' of the system.

Chatterjee, Sharmista↗

NASA NTRS1994

A microwave technique for mapping thin sea ice

A technique is presented for mapping the distribution of new, young and first-year sea ice in seasonal sea ice zones that utilizes microwave spectral and polarization information from the Defense Meteorological Satellite Program Special Sensor Microwave/Imager (DMSP SSM/I). The motivation for this work stems from the need for accurate estimates of open water and thin ice within the Arctic ice pack. The technique utilizes the microwave polarization and spectral characteristics of these three ice types through two microwave radiance ratios: the 19.4 GHz polarization and the spectral gradient ratio, which is a measure of the spectral difference between the 19.4-GHz and the 37.0-GHz vertically polarized radiance components. The combined use of the spectral gradient ratio and polarization reduces the low ice concentration bias generally associated with the presence of thin ice types. The microwave polarization, which is sensitive to changes in ice thickness and ice surface characteristics, is used to classify new, young, and first-year ice types.

Cavalieri, Donald J.↗

NASA NTRS2024

In-depth Analysis of LISA Pathfinder Performance Results: Time Evolution, Noise Projection, Physical Models, and Implications for LISA

We present an in-depth analysis of the LISA Pathfinder differential acceleration performance over the entire course of its science operations, spanning approximately 500 days. We find: (1) The evolution of the Brownian noise that dominates the acceleration amplitude spectral density (ASD), for frequencies f≳1 mHz, is consistent with the decaying pressure due to the outgassing of a single gaseous species. (2) Between f=36 μHz and 1 mHz, the acceleration ASD shows a 1/f tail in excess of the Brownian noise of almost constant amplitude, with ≃20% fluctuations over a period of a few days, with no particular time pattern over the course of the mission. (3) At the lowest considered frequency of f=18 μHz, the ASD significantly deviates from the 1/f behavior, because of temperature fluctuations that appear to modulate a quasistatic pressure gradient, sustained by the asymmetries of the outgassing pattern. We also present the results of a projection of the observed acceleration noise on the potential sources for which we had either a direct correlation measurement or a quantitative estimate from dedicated experiments. These sources account for approximately 40% of the noise power in the 1/f tail. Finally, we analyze the possible sources of the remaining unexplained fraction and identify the possible measures that may be taken to keep those under control in LISA.

M Armano↗

NASA NTRS1994

Mean sea surface and geoid gradient comparisons with TOPEX altimeter data

Cycles 4 to 54 of TOPEX data have been analyzed through comparisons with the mean sea surface given on the disturbed geophysical data record (GDR). Two inverted barometer correction procedures were considered for the data reduction. One used a constant atmospheric pressure for all data while the one adopted for use, for most computations, introduced a cycle average pressure. The maximum difference between the two estimates was 3.0 cm with a clear annual signal. With the modified correction the TOPEX sea surface was compared to The Ohio State University (OSU) mean sea surface, given on the GDR, to estimate three translations ( delta x = -2.3 cm; delta y = 25.0 cm; delta z = -0.3 cm) and a bias (43.3 cm) between the two surfaces. The only significant translation is delta y which indicates the reference frame of the TOPEX system differs from that used in the OSU mean sea surface system. The bias between the TOPEX mean sea surface and the OSU mean sea surface was used to estimate an equatorial radius of 6,378,136.55 m based on an 18-cm biased estimate of the TOPEX altimeter. Examination of the average difference, by cycle, between the TOPEX sea surface and the OSU mean sea surface suggested a bias change of 3.1 +/- 2.2 mm/yr with a positive sign indicating the average ocean surface is rising or the altimeter measured distance is decreasing. Models were implemented that solved directly for a bias, bias rate annual/semiannual, and tide correction terms. The computations indicated that a simultaneous solution for this bias, bias rate, and annual/semiannual terms gave the most accurate results. Nonsimultaneous solutions led to slightly different bias rate values. The root mean square difference between the TOPEX sea surface and OSU sea surface, after translation and bias correction, was +/- 17 cm for a typical cycle. Some locations were indentified where the difference could reach 2.3 cm and were repeated over several cycles indicating errors in the mean sea surface. Most of the large differences occur in regions lacking altimeter data prior to the TOPEX/POSEIDON mission and/or areas of significant bathymetric signature. Geoid gradients are needed for the reduction of individual track data to a reference track. The accuracy of the determination of such gradients was determined through the comparison of predicted along-track gradients to the observed gradients. Among four mean sea surfaces tested the best agreement was found with the OSU mean sea surface placed on the TOPEX geophysical data record.

Rapp, Richard H.↗

DOE OSTI2024

CO 2 storage site characterization using ensemble-based approaches with deep generative models

Estimating spatially distributed properties such as permeability from available sparse measurements is a great challenge in efficient subsurface CO 2 storage operations. In this paper, a deep generative model that can accurately capture complex subsurface structure is tested with an ensemble-based inversion method for accurate and accelerated characterization of CO 2 storage sites. We chose Wasserstein Generative Adversarial Network with Gradient Penalty (WGAN-GP) for its realistic reservoir property representation and Ensemble Smoother with Multiple Data Assimilation (ES-MDA) for its robust data fitting and uncertainty quantification capability. WGAN-GP are trained to generate high-dimensional permeability fields from a low-dimensional latent space and ES-MDA then updates the latent variables by assimilating available measurements. Several subsurface site characterization examples including Gaussian, channelized, and fractured reservoirs are used to evaluate the accuracy and computational efficiency of the proposed method and the main features of the unknown permeability fields are characterized accurately with reliable uncertainty quantification. Furthermore, the estimation performance is compared with a widely-used variational, i.e., optimization-based, inversion approach, and the proposed approach outperforms the variational inversion method in several benchmark cases. We explain such superior performance by visualizing the objective function in the latent space: because of nonlinear and aggressive dimension reduction via generative modeling, the objective function surface becomes extremely complex while the ensemble approximation can smooth out the multi-modal surface during the minimization. This suggests that the ensemble-based approach works well over the variational approach when combined with deep generative models at the cost of forward model runs unless convergence-ensuring modifications are implemented in the variational inversion.

42 ENGINEERING↗

NASA NTRS1984

Remotely sensed sea surface temperature variability off California during a 'Santa Ana' clearing

Multichannel atmospheric correction equations for the NOAA 6 proposed by Bernstein (1982) and by McClain (1981) are evaluated by using satellite and in situ data collected over and in the Southern California Bight. The temporal and spatial variation of sea surface temperature over small scales is estimated from the data, and the effect of this variation in matching satellite and in situ data sets is discussed. Changes in the temperature fields between images are examined for diurnal variation and for surface advection of horizontal temperature gradients.

Lynn, R. J.↗

NASA NTRS1988

Discrimination of hydrothermal alteration mineral assemblages at Virginia City, Nevada, using the airborne imaging spectrometer

The purpose of this study is to use airborne imaging spectrometer data to discriminate hydrothermal alteration mineral assemblages associated with silver and gold mineralization at Virginia City, NV. The data is corrected for vertical striping and sample gradients, and converted to flat-field logarithmic residuals. Log residual spectra from areas known to be altered are compared to field spectra for kaolinitic, illitic, sericitic, and propylitic alteration types. The areal distributions of these alteration types are estimated using a spectral matching technique. Both visual examination of spectra and the matching techniques are effective in distinguishing kaolinitic, illitic, and propylitic alteration types from each other. However, illitic and sericitic alteration cannot be separated using these techniques because the spectra of illite and sericite are very similar. A principal components analysis of 14 channels in the 2.14-2.38 micron wavelength region is also successful in discriminating and mapping illitic, kaolinitic, and propylitic alteration types.

Hutsinpiller, Amy↗

NASA NTRS1991

The Pilot Land Data System (PLDS) at the Ames Research Center manages aircraft data in collaboration with an ecosystem research project

The Pilot Land Data System (PLDS) is a data and information system serving NASA-supported investigators in the land science community. The three nodes of the PLDS, one each at the Ames Research Center (ARC), the Goddard Space Flight Center (GSFC) and the Jet Propulsion Laboratory (JPL), cooperate in providing consistent information describing the various data holding in the hardware and software (accessible via network and modem) that provide information about and access to PLDS-held data, which is available for distribution. A major new activity of the PLDS node at the Ames Research Center involves the interaction of the PLDS with an active NASA ecosystem science project, the Oregon Transect Ecosystems Research involves the management of, access to, and distribution of the large volume of widely-varying aircraft data collected by OTTER. The OTTER project, is managed by researchers at the Ames Research Center and Oregon State University. Its principal objective is to estimate major fluxes of carbon, nitrogen, and water of forest ecosystems using an ecosystem process model driven by remote sensing data. Ten researchers at NASA centers and universities are analyzing data for six sites along a temperature-moisture gradient across the western half of central Oregon (called the Oregon Transect). Sensors mounted on six different aircraft have acquired data over the Oregon Transect in support of the OTTER project.

Angelici, Gary↗

NASA NTRS1999

Refinement of Models for VLBI Analysis

Continual refinement of models and estimation methods is an integral part of improving VLBI measurements of Earth orientation and position along with advances in instrumentation and observing strategy. The modeling of the troposphere continues to be challenging with recent improvements in treating the mean gradient and gradient variations affecting the terrestrial reference frame scale and celestial declinations near the current limits of accuracy. Revised models of nutation and solid Earth tides are implemented in CALC 9.0 to conform to the latest IERS Conventions along with other changes to facilitate use by VLBI correlators. Using data since 1995 the celestial reference frame has been extended and improved consistent with the definition and 0.25 mas accuracy limit of the ICRF. The current definition of the VLBI terrestrial reference frame places a floor on the accuracy of station velocities at the 0.4 mm/yr level. The establishment of the IVS (International VLBI Service for Geodesy and Astrometry) in the past year will provide a forum for further improvements of VLBI data analysis.

Ma, C.↗

NASA NTRS2005

Modeling Atmospheric CO2 Processes to Constrain the Missing Sink

We report on a NASA supported modeling effort to reduce uncertainty in carbon cycle processes that create the so-called missing sink of atmospheric CO2. Our overall objective is to improve characterization of CO2 source/sink processes globally with improved formulations for atmospheric transport, terrestrial uptake and release, biomass and fossil fuel burning, and observational data analysis. The motivation for this study follows from the perspective that progress in determining CO2 sources and sinks beyond the current state of the art will rely on utilization of more extensive and intensive CO2 and related observations including those from satellite remote sensing. The major components of this effort are: 1) Continued development of the chemistry and transport model using analyzed meteorological fields from the Goddard Global Modeling and Assimilation Office, with comparison to real time data in both forward and inverse modes; 2) An advanced biosphere model, constrained by remote sensing data, coupled to the global transport model to produce distributions of CO2 fluxes and concentrations that are consistent with actual meteorological variability; 3) Improved remote sensing estimates for biomass burning emission fluxes to better characterize interannual variability in the atmospheric CO2 budget and to better constrain the land use change source; 4) Evaluating the impact of temporally resolved fossil fuel emission distributions on atmospheric CO2 gradients and variability. 5) Testing the impact of existing and planned remote sensing data sources (e.g., AIRS, MODIS, OCO) on inference of CO2 sources and sinks, and use the model to help establish measurement requirements for future remote sensing instruments. The results will help to prepare for the use of OCO and other satellite data in a multi-disciplinary carbon data assimilation system for analysis and prediction of carbon cycle changes and carbodclimate interactions.

Kawa, S. R.↗

NASA NTRS2010

Multifidelity Analysis and Optimization for Supersonic Design

Supersonic aircraft design is a computationally expensive optimization problem and multifidelity approaches over a significant opportunity to reduce design time and computational cost. This report presents tools developed to improve supersonic aircraft design capabilities including: aerodynamic tools for supersonic aircraft configurations; a systematic way to manage model uncertainty; and multifidelity model management concepts that incorporate uncertainty. The aerodynamic analysis tools developed are appropriate for use in a multifidelity optimization framework, and include four analysis routines to estimate the lift and drag of a supersonic airfoil, a multifidelity supersonic drag code that estimates the drag of aircraft configurations with three different methods: an area rule method, a panel method, and an Euler solver. In addition, five multifidelity optimization methods are developed, which include local and global methods as well as gradient-based and gradient-free techniques.

Kroo, Ilan↗

NASA NTRS1987

Radiative energy budget estimates for the 1979 southwest summer monsoon

A major objective of the summer monsoon experiment (SMONEX) was the determination of the heat sources and sinks associated with the southwest summer monsoon. The radiative component is presented here. The vertically integrated tropospheric radiation energy budget is negative and varies significantly as a function of monsoon activity. The gradient in the latitudinal mean tropospheric cooling reverses between the winter periods and the late spring/early summer periods. The radiative component of the vertical profile of the diabatic heating is derived. These profiles are a strong function of the stage of the monsoon as well as the geographic region. In general, the surface experiences a net gain of radiative energy during the late spring and early summer periods. During the winter periods, areas northward of 25 N display net surface losses, while the remaining areas exhibit net gains.

Ackerman, Steven A.↗

NASA NTRS1989

Reynolds stress development in pressure-driven three-dimensional turbulent boundary layers

The development of the Reynolds stress field was studied for flows in which an initially two-dimensional boundary layer was skewed sideways by a spanwise pressure gradient ahead of an upstream-facing wedge. Two different wedges were used, providing a variation in the boundary-layer skewing. Measurements of all components of the Reynolds stress tensor and all ten triple products were measured using a rotatable cross-wire anemometer. The results show the expected lag of the shear stress vector behind the strain rate. Comparison of the two present experiments with previous data suggests that the lag can be estimated if the radius of curvature of the free-stream streamline is known. The magnitude of the shear stress vector in the plane of the wall is seen to decrease rapidly as the boundary-layer skewing increases. The amount of decrease is apparently related to the skewing angle between the wall and the free stream. The triple products evolve rapidly and profiles in the three-dimensional boundary layer are considerably different than two-dimensional profiles, leaving little hope for gradient transport models for the Reynolds stresses. The simplified model presented by Rotta (1979) performs reasonably well providing that an appropriate value of the T-parameter is chosen.

Anderson, Shawn D.↗