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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics-guided dual implicit neural representations for source separation

Significant challenges exist in efficient data analysis of most advanced experimental and observational techniques because the collected signals often include unwanted contributions, such as background and signal distortions, that can obscure the physically relevant information of interest. To address this, we have developed a self-supervised machine-learning approach for source separation using a dual implicit neural representation framework that jointly trains two neural networks: one for approximating distortions of the physical signal of interest and the other for learning the effective background contribution. Our method learns directly from the raw data by minimizing a reconstruction-based loss function without requiring labeled data or pre-defined dictionaries. We demonstrate the effectiveness of our framework by considering a challenging case study involving large-scale simulated, as well as experimental, momentum-energy-dependent inelastic neutron scattering data in a four-dimensional parameter space, characterized by heterogeneous background contributions and unknown distortions to the target signal. The method is found to successfully separate physically meaningful signals from a complex or structured background even when the signal characteristics vary across all four dimensions of the parameter space. An analytical approach that informs the choice of the regularization parameter is presented. Our method offers a versatile framework for addressing source separation problems across diverse domains, ranging from superimposed signals in astronomical measurements to structural features in biomedical image reconstructions.

47 OTHER INSTRUMENTATION↗
NASA NTRS2002

Analysis of Composite Skin-Stiffener Debond Specimens Using Volume Elements and a Shell/3D Modeling Technique

The debonding of a skin/stringer specimen subjected to tension was studied using three-dimensional volume element modeling and computational fracture mechanics. Mixed mode strain energy release rates were calculated from finite element results using the virtual crack closure technique. The simulations revealed an increase in total energy release rate in the immediate vicinity of the free edges of the specimen. Correlation of the computed mixed-mode strain energy release rates along the delamination front contour with a two-dimensional mixed-mode interlaminar fracture criterion suggested that in spite of peak total energy release rates at the free edge the delamination would not advance at the edges first. The qualitative prediction of the shape of the delamination front was confirmed by X-ray photographs of a specimen taken during testing. The good correlation between prediction based on analysis and experiment demonstrated the efficiency of a mixed-mode failure analysis for the investigation of skin/stiffener separation due to delamination in the adherents. The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is also demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

Krueger, Ronald↗
DOE OSTI2017

New approaches for metabolomics by mass spectrometry

Small molecules constitute a large part of the world around us, including fossil and some renewable energy sources. Solar energy harvested by plants and bacteria is converted into energy rich small molecules on a massive scale. Some of the worst contaminants of the environment and compounds of interest for national security also fall in the category of small molecules. The development of large scale metabolomic analysis methods lags behind the state of the art established for genomics and proteomics. This is commonly attributed to the diversity of molecular classes included in a metabolome. Unlike nucleic acids and proteins, metabolites do not have standard building blocks, and, as a result, their molecular properties exhibit a wide spectrum. This impedes the development of dedicated separation and spectroscopic methods. Mass spectrometry (MS) is a strong contender in the quest for a quantitative analytical tool with extensive metabolite coverage. Although various MS-based techniques are emerging for metabolomics, many of these approaches include extensive sample preparation that make large scale studies resource intensive and slow. New ionization methods are redefining the range of analytical problems that can be solved using MS. This project developed new approaches for the direct analysis of small molecules in unprocessed samples, as well as pushed the limits of ultratrace analysis in volume limited complex samples. The projects resulted in techniques that enabled metabolomics investigations with enhanced molecular coverage, as well as the study of cellular response to stimuli on a single cell level. Effectively individual cells became reaction vessels, where we followed the response of a complex biological system to external perturbation. We established two new analytical platforms for the direct study of metabolic changes in cells and tissues following external perturbation. For this purpose we developed a novel technique, laser ablation electrospray ionization (LAESI), for metabolite profiling of functioning cells and tissues. The technique was based on microscopic sampling of biological specimens by mid-infrared laser ablation followed by electrospray ionization of the plume and MS analysis. The two main shortcomings of this technique had been limited specificity due to the lack of a separation step, and limited molecular coverage, especially for nonpolar chemical species. To improve specificity and the coverage of the metabolome, we implemented the LAESI ion source on a mass spectrometer with ion mobility separation (IMS). In this system, the gas phase ions produced by the LAESI source were first sorted according to their collisional cross sections in a mobility cell. These separated ion packets were then subjected to MS analysis. By combining the atmospheric pressure ionization with IMS, we improved the metabolite coverage. Further enhancement of the non-polar metabolite coverage resulted from the combination of laser ablation with vacuum UV irradiation of the ablation plume. Our results indicated that this new ionization modality provided improved detection for neutral and non-polar compounds. Based on rapid progress in photonics, we had introduced another novel ion source that utilized the interaction of a laser pulse with silicon nanopost arrays (NAPA). In these nanophotonic ion sources, the structural features were commensurate with the wavelength of the laser light. The enhanced interaction resulted in high ion yields. This ultrasensitive analytical platform enabled the MS analysis of single yeast cells. We extended these NAPA studies from yeast to other microorganisms, including green algae (Chlamydomonas reinhardtii) that captured energy from sunlight on a massive scale. Combining cellular perturbations, e.g., through environmental changes, with the newly developed single cell analysis methods enabled us to follow dynamic changes induced in the cells. In effect, we were able to use individual cells as a “laboratory,” and approached the long-standing goal of establishing a “lab-in-a-cell.” Model systems for these studies included cells of cyanobacteria (Anabaena), yeast (Saccharomyces cerevisiae), green algae (C. reinhardtii) and Arabidopsis thaliana.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

A Boilerplate Capsule Test Technique for the Orion Parachute Test Program

The test program developing parachutes for the Orion/MPCV includes drop tests of a Parachute Test Vehicle designed to emulate the wake of the Orion capsule. Delivery of this test vehicle to the initial velocity, altitude, and orientation required for the test is a difficult problem involving multiple engineering disciplines. The available delivery of aircraft options imposed constraints on the test vehicle development and concept of operations. This paper describes the development of this test technique. The engineering challenges include the extraction from an aircraft and separation of two aerodynamically unstable vehicles, one of which will be delivered to a specific orientation with reasonably small rates. The desired attitude is achieved by precisely targeting the separation point using on-board monitoring of the motion. The design of the test vehicle is described. The trajectory simulations and other analyses used to develop this technique and predict the behavior of the test article are reviewed in detail. The application of the technique on several successful drop tests is summarized.

Moore, James W.↗
DOE OSTI2016

BAYESIAN SEMI-BLIND COMPONENT SEPARATION FOR FOREGROUND REMOVAL IN INTERFEROMETRIC 21 cm OBSERVATIONS

In this paper, we present a new Bayesian semi-blind approach for foreground removal in observations of the 21 cm signal measured by interferometers. The technique, which we call H i Expectation–Maximization Independent Component Analysis (HIEMICA), is an extension of the Independent Component Analysis technique developed for two-dimensional (2D) cosmic microwave background maps to three-dimensional (3D) 21 cm cosmological signals measured by interferometers. This technique provides a fully Bayesian inference of power spectra and maps and separates the foregrounds from the signal based on the diversity of their power spectra. Relying only on the statistical independence of the components, this approach can jointly estimate the 3D power spectrum of the 21 cm signal, as well as the 2D angular power spectrum and the frequency dependence of each foreground component, without any prior assumptions about the foregrounds. This approach has been tested extensively by applying it to mock data from interferometric 21 cm intensity mapping observations under idealized assumptions of instrumental effects. We also discuss the impact when the noise properties are not known completely. As a first step toward solving the 21 cm power spectrum analysis problem, we compare the semi-blind HIEMICA technique to the commonly used Principal Component Analysis. Under the same idealized circumstances, the proposed technique provides significantly improved recovery of the power spectrum. This technique can be applied in a straightforward manner to all 21 cm interferometric observations, including epoch of reionization measurements, and can be extended to single-dish observations as well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Signal-preserving CMB component separation with machine learning

Analysis of microwave sky signals, such as the cosmic microwave background, often requires component separation using multifrequency methods, whereby different signals are isolated according to their different frequency behaviors. Many so-called blind methods, such as the internal linear combination (ILC), make minimal assumptions about the spatial distribution of the signal or contaminants, and only assume knowledge of the frequency dependence of the signal. The ILC produces a minimum-variance linear combination of the measured frequency maps. In the case of Gaussian, statistically isotropic fields, this is the optimal linear combination, as the variance is the only statistic of interest. However, in many cases the signal we wish to isolate, or the foregrounds we wish to remove, are non-Gaussian and/or statistically anisotropic (in particular for the case of Galactic foregrounds). In such cases, it is possible that machine learning (ML) techniques can be used to exploit the non-Gaussian features of the foregrounds and thereby improve component separation. However, many ML techniques require the use of complex, difficult-to-interpret operations on the data. We propose a hybrid method whereby we train an ML model using only combinations of the data that , and combine the resulting ML-predicted foreground estimate with the ILC solution to reduce the error from the ILC. We demonstrate our methods on simulations of extragalactic temperature and Galactic polarization foregrounds and show that our ML model can exploit non-Gaussian features, such as point sources and spatially varying spectral indices, to produce lower-variance maps than ILC—e.g., reducing the variance of the B-mode residual by factors of up to 5—while preserving the signal of interest in an unbiased manner. Moreover, we often find improved performance even when applying our ML technique to foreground models on which it was not trained. Published by the American Physical Society 2025

McCarthy, Fiona (ORCID:0000000253893565)↗
NASA NTRS1973

En route position and time control of aircraft using Kalman filtering of radio aid data

Fixed-time-of-arrival (FTA) guidance and navigation is investigated as a possible technique capable of operation within much more stringent en route separation standards and offering significant advantages in safety, higher traffic densities, and improved scheduling reliability, both en route and in the terminal areas. This study investigated the application of FTA guidance previously used in spacecraft guidance. These FTA guidance techniques have been modified and are employed to compute the velocity corrections necessary to return an aircraft to a specified great-circle reference path in order to exercise en route time and position control throughout the entire flight. The necessary position and velocity estimates to accomplish this task are provided by Kalman filtering of data from Loran-C, VORTAC/TACAN, Doppler radar, radio or barometric altitude,and altitude rate. The guidance and navigation system was evaluated using a digital simulation of the cruise phase of supersonic and subsonic flights between San Francisco and New York City, and between New York City and London.

Mcgee, L. A.↗
DOE OSTI2019

Morphology, Modification and Characterisation of Electrospun Polymer Nanofiber Adsorbent Material Used in Metal Ion Removal

Among a wide range of technologies available to separate metal ions, adsorption is a major treatment technique for removing or recovering metals from aqueous solutions. Electrospun nanofiber adsorbents have attracted research consideration due to the distinctive properties such as their high surface area, high porosity and high adsorption capacity which makes nanofibers a good choice for selective metal recovery applications. Thus, the modification of electrospun nanofiber adsorbents by functionalisation with suitable ligands for selective metal extraction is a growing area of scientific research aiming to improve the selectivity of the adsorption process. This study reviews and summarises available information related to the different nanofiber modification processes for increasing adsorption efficiency, functionality and selectivity of modified nanofiber adsorbents as well as improving their durability and stability during use. The surface properties of an adsorbent is an essential control factor for its metal ion adsorption efficiency. The various techniques available for characterisation of specific properties of nanofiber adsorbents are also considered. Lastly, the recovery of the metal ions after adsorption by regenerating adsorbent materials and understanding the kinetics of nanofiber adsorption processes is summarised and recommendations made for further studies in order to address existing weaknesses of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic in situ imaging of methane hydrate formation in coal media

Fast 3D X-ray imaging has proved to provide crucial insights into multi-phase dynamic processes in various geomaterials. In particular, many in situ imaging experiments have been made to study gas-hydrate formation in porous sandy samples. Such imaging is challenging for the methane gas-hydrate formation in coal samples because of the coal micro-porosity structure and lower X-ray contrast. Here we present results of the first dynamic in situ micro-computed tomography experiment of methane-hydrate formation in coal samples. Synchrotron phase-contrast tomography techniques allowed to achieve necessary contrast levels to separate all the materials of interest (gas, water, coal, and gas hydrate) in reconstructed images with high spatial and temporal resolution. The imaging results are compared to the ones from a similar tomographic experiment with sand samples. Methane-hydrate formation is accompanied by the water movements caused by cryogenic water suction that happens in sequences of short fast movements with longer equilibrium states in between. Only one type of the hydrate formation was observed in coal (growth as shells on grain boundaries) as opposed to three types in sand (shells, growth into gas pockets, and inside water volumes). In particular, this leads to a slower hydrateformation speed in coal. For the coal sample, we also observed water extraction from grains, and interpreted it as competitive sorption of methane. Lastly, we visualized the dynamic behavior of this water extraction via microchannels inside the coal grains, and performed nano-tomography imaging of these channels for a better understanding of this phenomenon.

58 GEOSCIENCES↗
DOE OSTI2015

How the method of synthesis governs the local and global structure of zinc aluminum layered double hydroxides

A series of zinc aluminum layered double hydroxides (ZnAl LDHs), [Zn1-xAlx (OH)2Ax,nH2O with A = NO3-, Cl- or CO3] were prepared by the urea and co-precipitation synthesis methods, which allowed for a detailed investigation on how synthesis parameters such as pH, metal ion concentration and post synthesis treatment influence the local and global structure of the LDH product. Information about sample composition, purity, defects and other structural aspects of the LDH products were obtained from powder X-ray diffraction, transmission electron microscopy, micro-Raman, and elemental analysis, as well as solid state 1H, 27Al and 67Zn NMR spectroscopy. Our results show that the urea method results in LDHs, which on the global scale are highly crystalline LDHs, whereas solid state NMR shows the different local environments indicating local disorder most likely linked to the presence of Al-rich phases. However, these Alrich phases are not detected by global range techniques, as they either defects within the LDH particles or separate phase(s) associated with LDHs. In contrast, samples prepared by coprecipitation especially synthesized under careful pH control and subsequently hydrothermal treated have high local order and good crystallinity (particle size). Our results show that both molecular level and macroscopic techniques are needed to assess the composition of LDHs, as the conventional PXRD and TEM analysis of LDHs failed to identify the many structural defects and/or amorphous phases.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Dissolution of Danazol Amorphous Solid Dispersions: Supersaturation and Phase Behavior as a Function of Drug Loading and Polymer Type

Amorphous solid dispersions (ASDs) are of great interest as enabling formulations because of their ability to increase the bioavailability of poorly soluble drugs. However, the dissolution of these formulations under nonsink dissolution conditions results in highly supersaturated drug solutions that can undergo different types of phase transitions. As such, the purpose of this study was to characterize the phase behavior of solutions resulting from the dissolution of model ASDs as well as the degree of supersaturation attained. Danazol was chosen as a poorly water-soluble model drug, and three polymers were used to form the dispersions: polyvinylpyrrolidone (PVP), hydroxypropylmethyl cellulose (HPMC), and hydroxypropylmethyl cellulose acetate succinate (HPMCAS). Dissolution studies were carried out under nonsink conditions, and solution phase behavior was characterized using several orthogonal techniques. It was found that liquid–liquid phase separation (LLPS) occurred following dissolution and prior to crystallization for most of the dispersions. Using flux measurements, it was further observed that the maximum attainable supersaturation following dissolution was equivalent to the amorphous solubility. The dissolution of the ASDs led to sustained supersaturation, the duration of which varied depending on the drug loading and the type of polymer used in the formulation. The overall supersaturation profile observed thus depended on a complex interplay between dissolution rate, polymer type, drug loading, and the kinetics of crystallization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Using Multiscale Ethane/Methane Observations to Attribute Coal Mine Vent Emissions in the San Juan Basin From 2013 to 2021

Abstract Source attribution of natural gas emissions from fossil fuels in New Mexico's San Juan Basin (SJB) is challenging due to source heterogeneity and emissions transience. We demonstrate that ethane (C 2 H 6 ) to methane (CH 4 ) mixing ratios can identify and separate sources over different scales using various measurement techniques. We report simultaneous CH 4 and C 2 H 6 observations near a coal mine vent and oil and gas (O&G) emission sources using ground‐based in situ measurements in 2020/2021. During these campaigns, we observed a stable coal vent C 2 H 6 :CH 4 ratio of 1.28% ± 0.11%, discernibly different than nearby O&G source ratios ranging from 0.9% to 16.8%. We analyze airborne observations of the SJB taken in 2014/2015 that exhibit similar coal vent ratios and further show the region's heterogeneity. We identify episodic O&G sources, including a gas plant source detected in 2014/2015 that is absent in our 2020/2021 data. We examine total column observations of C 2 H 6 and CH 4 made in 2013 with a solar spectrometer and find a C 2 H 6 :CH 4 ratio of 1.3% ± 0.4% for the coal vent. The stable and unique coal vent ratio relative to other O&G sources in the region is used to demonstrate that consistent attribution is possible using various measurement methods at multiple scales across many years. Finally, we demonstrate that using C 2 H 6 as a proxy for fossil CH 4 inversions can inform detailed basin‐scale inversions, provided we understand source specific changes in the C 2 H 6 :CH 4 ratio like we report in the SJB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

BEYONDPLANCK XIII. Intensity foreground sampling, degeneracies, and priors

We present the intensity foreground algorithms and model employed within the BEYONDPLANCK analysis framework. The BEYONDPLANCK analysis is aimed at integrating component separation and instrumental parameter sampling within a global framework, leading to complete end-to-end error propagation in the Planck Low Frequency Instrument (LFI) data analysis. Given the scope of the BEYONDPLANCK analysis, a limited set of data is included in the component separation process, leading to foreground parameter degeneracies. In order to properly constrain the Galactic foreground parameters, we improve upon the previous Commander component separation implementation by adding a suite of algorithmic techniques. These algorithms are designed to improve the stability and computational efficiency for weakly constrained posterior distributions. These are: (1) joint foreground spectral parameter and amplitude sampling, building on ideas from MIRAMARE; (2) component-based monopole determination; (3) joint spectral parameter and monopole sampling; and (4) application of informative spatial priors for component amplitude maps. We find that the only spectral parameter with a significant signal-to-noise ratio using the current BEYONDPLANCK data set is the peak frequency of the anomalous microwave emission component, for which we find $ν$ p = 25.3 ± 0.5 GHz; all others must be constrained through external priors. Future works will be aimed at integrating many more data sets into this analysis, both map and time-ordered based, thereby gradually eliminating the currently observed degeneracies in a controlled manner with respect to both instrumental systematic effects and astrophysical degeneracies. When this happens, the simple LFI-oriented data model employed in the current work will need to be generalized to account for both a richer astrophysical model and additional instrumental effects. This work will be organized within the Open Science-based COSMOGLOBE community effort.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Two-step laser ionization schemes for in-gas laser ionization and spectroscopy of radioactive isotopes

The in-gas laser ionization and spectroscopy technique has been developed at the Leuven isotope separator on-line facility for the production and in-source laser spectroscopy studies of short-lived radioactive isotopes. In this article, results from a study to identify efficient optical schemes for the two-step resonance laser ionization of 18 elements are presented.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Thermodynamic analysis of cascade microcryocoolers with low pressure ratios

The vapor-compression cycle for refrigeration near ambient temperature achieves high efficiency because the isenthalpic expansion of the condensed liquid is a rather efficient process. However, temperatures are limited to about 200 K with a single-stage system. Temperatures down to 77 K are possible with many stages. In the case of microcryocoolers using microcompressors, pressure ratios are usually limited to about 6 or less. As a result, even more stages are required to reach 77 K. If the microcompressors can be fabricated with low-cost wafer-level techniques, then the use of many stages with separate compressors may become a viable option for achieving temperatures of 77 K with high efficiency. We analyze the ideal thermodynamic efficiency of a cascade Joule-Thomson system for various temperatures down to 77 K and with low pressure ratios. About nine stages are required for 77 K, but fewer stages are also analyzed for operation at higher temperatures. For 77 K, an ideal second-law efficiency of 83 % of Carnot is possible with perfect recuperative heat exchangers and 65 % of Carnot is possible with no recuperative heat exchangers. The results are compared with calculated efficiencies in mixed-refrigerant cryocoolers over the range of 77 K to 200 K. Refrigeration at intermediate temperatures is also available. The use of single-component fluids in each of the stages is expected to eliminate the problem of pulsating flow and temperature oscillations experienced in microcryocoolers using mixed refrigerants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Nano-optical observation of cascade switching in a parallel superconducting nanowire single photon detector

The device physics of parallel-wire superconducting nanowire single photon detectors is based on a cascade process. Using nano-optical techniques and a parallel wire device with spatially separate pixels, we explicitly demonstrate the single- and multi-photon triggering regimes. We develop a model for describing efficiency of a detector operating in the arm-trigger regime. We investigate the timing response of the detector when illuminating a single pixel and two pixels. We see a change in the active area of the detector between the two regimes and find the two-pixel trigger regime to have a faster timing response than the one-pixel regime.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Monte Carlo modeling of electron density in hypersonic rarefied gas flows

The electron density distribution around a vehicle employed in the RAM-C II flight test is calculated with the DSMC method. To resolve the mole fraction of electrons which is several orders lower than those of the primary species in the free stream, an algorithm named as trace species separation (TSS) is utilized. The TSS algorithm solves the primary and trace species separately, which is similar to the DSMC overlay techniques; however it generates new simulated molecules of trace species, such as ions and electrons in each cell, basing on the ionization and recombination rates directly, which differs from the DSMC overlay techniques based on probabilistic models. The electron density distributions computed by TSS agree well with the flight data measured in the RAM-C II test along a decent trajectory at three altitudes 81km, 76km, and 71km.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

CONSTRAINTS ON THE PHYSICAL PROPERTIES OF MAIN BELT COMET P/2013 R3 FROM ITS BREAKUP EVENT

Jewitt et al. recently reported that main belt comet P/2013 R3 experienced a breakup, probably due to rotational disruption, with its components separating on mutually hyperbolic orbits. We propose a technique for constraining physical properties of the proto-body, especially the initial spin period and cohesive strength, as a function of the body's estimated size and density. The breakup conditions are developed by combining mutual orbit dynamics of the smaller components and the failure condition of the proto-body. Given a proto-body with a bulk density ranging from 1000 kg m{sup –3} to 1500 kg m{sup –3} (a typical range of the bulk density of C-type asteroids), we obtain possible values of the cohesive strength (40-210 Pa) and the initial spin state (0.48-1.9 hr). From this result, we conclude that although the proto-body could have been a rubble pile, it was likely spinning beyond its gravitational binding limit and would have needed cohesive strength to hold itself together. Additional observations of P/2013 R3 will enable stronger constraints on this event, and the present technique will be able to give more precise estimates of its internal structure.

79 ASTRONOMY AND ASTROPHYSICS↗