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DOE OSTI2023

Supramolecular Assembly of One-Dimensional Coordination Polymers for Efficient Separation of Xenon and Krypton

Efficient separation and purification of xenon (Xe) from krypton (Kr) represent an industrially crucial but challenging process. While the adsorption-based separation of these atomic gases represents an energy-efficient process, achieving highly selective adsorbents remains a difficult task. Here, we demonstrate a supramolecular assembly of coordination polymers, termed as M(II)-dhbq (M = Mg, Mn, Co, and Zn; dhbq = 2,5-dihydroxy-1,4-benzoquinone), with high-density open metal sites (5.3 nm –3 ) and optimal pore size (5.5 Å), which are able to selectively capture Xe among other chemically inert gases including Kr, Ar, N 2 , and O 2 . Among M(II)-dhbq materials, Mn-dhbq exhibits the highest Xe uptake capacity of 3.1 mmol/g and a Xe/Kr selectivity of 11.2 at 298 K and 1.0 bar, outperforming many state-of-the-art adsorbents reported so far. Remarkably, the adsorption selectivity of Mn-dhbq for Xe/O 2 , Xe/N 2 , and Xe/Ar at ambient conditions reaches as high as 70.0, 139.3, and 64.0, respectively. Direct breakthrough experiments further confirm that all M(II)-dhbq materials can efficiently discriminate Xe atoms from other inert gases. Furthermore, it is revealed from the density functional theory calculations that the strong affinity between Xe and the coordination polymer is mainly attributed to the polarization by open metal sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

High resolution measures of polarization and color of selected lunar areas

High resolution observations of intensity, color (UBV) and polarization were obtained with scanning techniques for a number of lunar areas of special interest, including boundaries of some of the brightest and darkest lunar regions, certain Apollo landing sites and prominent craters. Two dimensional raster scans of colors were obtained for Alphonsus, Aristarchus, and Herodotus. The degree of polarization for any given phase angle appears to be roughly indicative of age. The darker younger mare surface are more highly polarized than the lighter and older mare surfaces, which appear to be more contaminated by lighter material from the highlands or by ray material thrown out from fresh craters. All mare surfaces are more highly polarized than the still older and lighter terra regions surrounding the maria. The very oldest craters are either dark-floored and show polarization characteristics similar to those of the mare surfaces, or if located in the highlands, they are less and less distinguishable from the highland background with greater age, and show the general highland polarization characteristics.

Riley, L. A.↗

NASA NTRS1991

Application of the Galerkin/least-squares formulation to the analysis of hypersonic flows. I - Flow over a two-dimensional ramp

An FEM for the compressible Navier-Stokes equations is introduced. The discretization is based on entropy variables. The methodology is developed within the framework of a Galerkin/least-squares formulation to which a discontinuity-capturing operator is added. Results for three test cases selected among those of the Workshop on Hypersonic Flows for Reentry Problems are presented.

Chalot, F.↗

DOE OSTI2014

Note: Design and construction of a multi-scale, high-resolution, tube-generated X-Ray computed-tomography system for three-dimensional (3D) imaging

The design and construction of a high resolution modular x-ray computed tomography (XCT) system is described. The approach for meeting a specified set of performance goals tailored toward experimental versatility is highlighted. The instrument is unique in its detector and x-ray source configuration, both of which enable elevated optimization of spatial and temporal resolution. The process for component selection is provided. The selected components are specified, the custom component design discussed, and the integration of both into a fully functional XCT instrument is outlined. The novelty of this design is a new lab-scale detector and imaging optimization through x-ray source and detector modularity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Investigation of Energy Selective Neutron Imaging at the PULSTAR Reactor

Neutron imaging is complementary to X-ray imaging where both are used to investigate the internal features of objects nondestructively. Historically, it only began three years after discovery of the neutron in 1932, however, neutron radiographs with reasonable quality were first made in the mid-fifties. Conventionally, the image is produced by placing the object between the neutron source and a two-dimensional position sensitive detector. The source commonly has a full energy spectrum (white beam) of thermal or cold neutrons to obtain high intensity in the sample and short exposure time. As a result, all neutron energies contribute to the obtained radiograph. Since the interaction of the neutron with matter is energy dependent, different energies produce different contrast on the radiographic image, hence, additional information about the object can be obtained. Neutron imaging that utilizes a narrow spectrum of energy instead of white beam is called energy selective neutron imaging. Many techniques have been explored to select a narrow band of neutron energy for the use in imaging such as the use velocity selectors, double crystal Monochromators, and time of flight techniques (at pulsed neutron sources). The PULSTAR reactor of North Carolina State University (1 MWth) currently has an operational neutron powder diffractometer (NPD) installed on beam tube no. 4, which was designed for neutron scattering experiments and can provide a monoenergetic beam of neutrons. The neutron energy could be selected by diffraction means using a Si bent perfect crystal as a Monochromator. In this work, an investigation of energy selective neutron imaging at the NPD is discussed in terms of the system performance and the ability of material discrimination on a test sample by observing the contrast variations of the neutron radiographs obtained using different neutron energies. Energy selective neutron imaging experiment was successfully tested at the PULSTAR reactor's NPD. Although, the uniform region is small and the exposure time is long in comparison with the NIF, both facilities exhibit similar spatial resolution which is a very important characteristic for any imaging facility. The contrast variation of neuron radiographs for the test sample obtained at different energies indicated a potential advantage for using energy selective neutron imaging over the white beam. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2011

Milky Way Tomography IV: Dissecting Dust

We use SDSS photometry of 73 million stars to simultaneously obtain best-fit main-sequence stellar energy distribution (SED) and amount of dust extinction along the line of sight towards each star. Using a subsample of 23 million stars with 2MASS photometry, whose addition enables more robust results, we show that SDSS photometry alone is sufficient to break degeneracies between intrinsic stellar color and dust amount when the shape of extinction curve is fixed. When using both SDSS and 2MASS photometry, the ratio of the total to selective absorption, R{sub V}, can be determined with an uncertainty of about 0.1 for most stars in high-extinction regions. These fits enable detailed studies of the dust properties and its spatial distribution, and of the stellar spatial distribution at low Galactic latitudes (|b| < 30{sup o}). Our results are in good agreement with the extinction normalization given by the Schlegel et al. (1998, SFD) dust maps at high northern Galactic latitudes, but indicate that the SFD extinction map appears to be consistently overestimated by about 20% in the southern sky, in agreement with recent study by Schlafly et al. (2010). The constraints on the shape of the dust extinction curve across the SDSS and 2MASS bandpasses disfavor the reddening law of O'Donnell (1994), but support the models by Fitzpatrick (1999) and Cardelli et al. (1989). For the latter, we find a ratio of the total to selective absorption to be R{sub V} = 3.0 {+-} 0.1(random) {+-} 0.1 (systematic) over most of the high-latitude sky. At low Galactic latitudes (|b| < 5{sup o}), we demonstrate that the SFD map cannot be reliably used to correct for extinction because most stars are embedded in dust, rather than behind it, as is the case at high Galactic latitudes. We analyze three-dimensional maps of the best-fit R{sub V} and find that R{sub V} = 3.1 cannot be ruled out in any of the ten SEGUE stripes at a precision level of {approx} 0.1 - 0.2. Our best estimate for the intrinsic scatter of R{sub V} in the regions probed by SEGUE stripes is {approx} 0.2. We introduce a method for efficient selection of candidate red giant stars in the disk, dubbed 'dusty parallax relation', which utilizes a correlation between distance and the extinction along the line of sight. We make these best-fit parameters, as well as all the input SDSS and 2MASS data, publicly available in a user-friendly format. These data can be used for studies of stellar number density distribution, the distribution of dust properties, for selecting sources whose SED differs from SEDs for high-latitude main sequence stars, and for estimating distances to dust clouds and, in turn, to molecular gas clouds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Robotics for HVAC applications: A critical review and future perspectives

Recent advances in artificial intelligence (AI), enhanced computational capabilities, and innovations in sensors and hardware have driven the increasing development and application of robots in heating, ventilation, and air conditioning (HVAC) systems. We selected and reviewed 101 studies published between 2005 and 2025, sourced from IEEE Xplore, Scopus, Web of Science, and the ACM Digital Library. To analyze these works, we developed a five-dimensional analytical framework (morphology, sensing, navigation, task execution, and system integration), inspired by the Springer Handbook of Robotics and tailored specifically for robotic applications in HVAC. Based on the reviewed studies, six distinct tasks spanning the entire HVAC lifecycle have been identified. Among the six tasks, inspection and maintenance dominate (59 %), followed by indoor monitoring and auditing (21 %), whereas leakage detection, comfort support, and installation/retrofit remain less explored. To address the identified gaps, this review proposes future research directions including investigating robot-aware HVAC design principles, developing multimodal HVAC sensing and data fusion techniques, enhancing robot training and hardware capabilities, and expanding robotic applications beyond Maintenance and Operations (M&O). The findings from this review inform future robotics research for HVAC applications and ultimately enhance system affordability, energy efficiency, resilience or reliability, and occupant environmental comfort. Moreover, it seeks to inspire researchers to explore the intersections of robotics, computer science, building science, and HVAC engineering fostering advancements in this multidisciplinary field.

AI↗

DOE OSTI2013

Implementing intensity modulated radiotherapy to the prostate bed: Dosimetric study and early clinical results

Salvage intensity modulated radiotherapy (IMRT) to the prostate bed has hardly been studied so far. We present here a feasibility study and early clinical results for 10 patients. These patients were selected on the basis of having either a biochemical relapse or high risk histology after prostatectomy. They were treated using “sliding-window” IMRT to 68 Gy in 34 fractions. Three-dimensional conformal radiotherapy (3D-CRT) plans were generated using the same planning computed tomography data set. Dose coverage of planning target volumes (PTVs) and of organs-at-risk (OAR, namely: rectum, bladder, and femoral heads) were compared. Acute toxicity and chronic toxicity were measured using the Common Toxicity Criteria for Adverse Events version 3.0 scale. IMRT significantly reduces the dose above the prescription dose given to the PTV1 (mean dose: IMRT 67.2 Gy vs 3D-CRT 67.7 Gy (p = 0.0137)), without altering dose coverage for PTV2 (mean dose: IMRT 68.1 Gy vs 3D-CRT 68.0 Gy (p = 0.3750)). Doses to OAR were lower with IMRT and differences were statistically significant (mean dose: IMRT 51.4 Gy vs 3D-CRT 56.6 Gy for rectum (p = 0.002), IMRT 45.1 Gy vs 3D-CRT 53.1 Gy for bladder (p = 0.002), and IMRT 26.1 Gy vs 3D-CRT 28.4 Gy for femoral heads (p = 0.0059)). There was no acute or chronic genitourinary or gastrointestinal toxicity >1 with a median follow-up of 38 months. IMRT to the prostatic fossa is feasible and reduces dose to OAR, with consequential limited toxicity.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2024

Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces

Performing reliable computer simulations of elementary processes occurring at metal–water interfaces is pivotal for novel catalyst design in sustainable energy applications. Computational catalyst design hinges on the ability to reliably and efficiently compute the potential energy surface (PES) of the system. Here, due to the large system sizes needed for studying processes at liquid water–metal interfaces, these systems can currently not be described using density functional theory (DFT). In this work, we used a hybrid quantum mechanical, molecular mechanical, and machine learning potential for studying the adsorption behavior of phenol, atomic hydrogen, 2-butanol, and 2-butanone on the (0001) facet of Ru under reducing conditions when Ru is not oxidized. Specifically, we describe the adsorbate and the surrounding metal atoms at the DFT level of theory. Here, we also considered the electrostatic field effect of the water molecules on adsorbate–metal interactions. Next, for the water–water and water–adsorbate interactions, we used established classical force fields. Finally, for the water–Ru surface interaction, for which no reliable force fields have been published, we used Behler–Parrinello high-dimensional neural network potentials (HDNNPs). Employing this setup, we used our explicit solvation for metal surface (eSMS) approach to compute the aqueous-phase effect on the low-coverage adsorption of selected molecules and atoms on the (0001) facet of Ru. In agreement with previous experimental and computational studies of oxygenated molecules over transition metal facets, we found that liquid water destabilizes the tested adsorbates on Ru(0001). Interestingly, our findings indicate that adsorbates on Ru are less affected by the presence of an aqueous phase than on other transition metals (e.g., Pt), highlighting the necessity of experimental investigations of Ru-based catalytic systems in liquid water.

Adsorption↗

DOE OSTI2012

Fully automated multifunctional ultrahigh pressure liquid chromatography system for advanced proteome analyses

A multi-functional liquid chromatography system that performs 1-dimensional, 2-dimensional (strong cation exchange/reverse phase liquid chromatography, or SCX/RPLC) separations, and online phosphopeptides enrichment using a single binary nano-flow pump has been developed. With a simple operation of a function selection valve, which is equipped with a SCX column and a TiO2 (titanium dioxide) column, a fully automated selection of three different experiment modes was achieved. Because the current system uses essentially the same solvent flow paths, the same trap column, and the same separation column for reverse-phase separation of 1D, 2D, and online phosphopeptides enrichment experiments, the elution time information obtained from these experiments is in excellent agreement, which facilitates correlating peptide information from different experiments.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2015

Electrical control of second-harmonic generation in a WSe 2 monolayer transistor

Nonlinear optical frequency conversion, in which optical fields interact with a nonlinear medium to produce new field frequencies, is ubiquitous in modern photonic systems. However, the nonlinear electric susceptibilities that give rise to such phenomena are often challenging to tune in a given material and, so far, dynamical control of optical nonlinearities remains confined to research laboratories as a spectroscopic tool. In this paper, we report a mechanism to electrically control second-order optical nonlinearities in monolayer WSe 2 , an atomically thin semiconductor. We show that the intensity of second-harmonic generation at the A-exciton resonance is tunable by over an order of magnitude at low temperature and nearly a factor of four at room temperature through electrostatic doping in a field-effect transistor. Such tunability arises from the strong exciton charging effects in monolayer semiconductors, which allow for exceptional control over the oscillator strengths at the exciton and trion resonances. The exciton-enhanced second-harmonic generation is counter-circularly polarized to the excitation laser due to the combination of the two-photon and one-photon valley selection rules, which have opposite helicity in the monolayer. Finally, our study paves the way towards a new platform for chip-scale, electrically tunable nonlinear optical devices based on two-dimensional semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Anomaly detection in Hyper Suprime-Cam galaxy images with generative adversarial networks

ABSTRACT The problem of anomaly detection in astronomical surveys is becoming increasingly important as data sets grow in size. We present the results of an unsupervised anomaly detection method using a Wasserstein generative adversarial network (WGAN) on nearly one million optical galaxy images in the Hyper Suprime-Cam (HSC) survey. The WGAN learns to generate realistic HSC-like galaxies that follow the distribution of the data set; anomalous images are defined based on a poor reconstruction by the generator and outlying features learned by the discriminator. We find that the discriminator is more attuned to potentially interesting anomalies compared to the generator, and compared to a simpler autoencoder-based anomaly detection approach, so we use the discriminator-selected images to construct a high-anomaly sample of ∼13 000 objects. We propose a new approach to further characterize these anomalous images: we use a convolutional autoencoder to reduce the dimensionality of the residual differences between the real and WGAN-reconstructed images and perform UMAP clustering on these. We report detected anomalies of interest including galaxy mergers, tidal features, and extreme star-forming galaxies. A follow-up spectroscopic analysis of one of these anomalies is detailed in the Appendix; we find that it is an unusual system most likely to be a metal-poor dwarf galaxy with an extremely blue, higher-metallicity H ii region. We have released a catalogue with the WGAN anomaly scores; the code and catalogue are available at https://github.com/kstoreyf/anomalies-GAN-HSC; and our interactive visualization tool for exploring the clustered data is at https://weirdgalaxi.es.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Weather patterns and hydro-climatological precursors of extreme floods in Switzerland since 1868

The generation of 24 extreme floods in large catchments of the central Alps is analyzed from instrumental and documentary data, newly digitized observations of precipitation (DigiHom) and 20th Century Reanalysis (20CR) data. Extreme floods are determined by the 95th percentile of differences between an annual flood and a defined contemporary flood. For a selection of six events between 1868 and 1910, we describe preconditioning elements such as precipitation, temperature, and snow cover anomalies. Specific weather patterns are assessed through a subjective analysis of three-dimensional atmospheric circulation. A focus is placed on synoptic-scale features including mid-tropospheric ascent, low-level moisture transport, propagation of cyclones, and temperature anomalies. We propose a hydro-meteorological classification of all 24 investigated events according to flood-generating weather conditions. Key elements of the upper-level synoptic-scale flow are summarized by five types: (i) pivoting cut-off lows, (ii) elongated cut-off lows, (iii) elongated troughs, (iv) waves (with a kink), and (v) approximately zonal flow over the Alpine region. We found that the most extreme floods (as above, but ≥ 98th percentile) in Switzerland since 1868 were caused by the interaction of severe hydro-climatologic conditions with a flood-inducing weather situation. The 20CR data provide plausible synoptic-scale meteorological patterns leading to heavy precipitation. The proposed catalogue of weather patterns and hydro-climatologic precursors can give direction when anticipating the possibility of severe floods in the Alpine region.

Meteorology & Atmospheric Sciences↗

DOE OSTI2012

Next Generation Solvent – Materials Compatibility with Polymer Components within Modular CausticSide Solvent Extraction Unit (Final Report)

The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent for deployment at the Savannah River Site for removal of cesium from High Level Waste. The technical effort is collaboration between Oak Ridge National Laboratory (ORNL), Savannah River National Laboratory (SRNL), and Argonne National Laboratory. The first deployment target for the technology is within the Modular Caustic-Side Solvent Extraction Unit (MCU). Deployment of a new chemical within an existing facility requires verification that the chemical components are compatible with the installed equipment. In the instance of a new organic solvent, the primary focus is on compatibility of the solvent with organic polymers used in the facility. This report provides the data from exposing these polymers to the Next Generation Solvent (NGS). The test was conducted over six months. An assessment of the dimensional stability of polymers present in MCU (i.e., PEEK, Grafoil, Tefzel and Isolast) in the modified NGS (where the concentration of LIX®79 and MaxCalix was varied systematically) showed that LIX®79 selectively affected Tefzel and its different grades (by an increase in size and lowering its density). The copolymer structure of Tefzel and possibly its porosity allows for the easier diffusion of LIX®79. Tefzel is used as the seat material in some of the valves at MCU. Long term exposure to LIX®79, may make the valves hard to operate over time due to the seat material (Tefzel) increasing in size. However, since the physical changes of Tefzel in the improved solvent are comparable to the changes in the CSSX baseline solvent, no design changes are needed with respect to the Tefzel seating material. PEEK, Grafoil and Isolast were not affected by LIX®79 and MaxCalix within six months of exposure. The initial rapid weight gain observed in every polymer is assigned to the finite and limited uptake of Isopar® L/Modifier by the polymers probably due to the polymers porosity and rough surfaces. Spectroscopic data on the organic liquid and the polymer surfaces showed no preferential adsorption of any component in the NGS to the polymers and with the exception of CPVC, no leachate was observed in the NGS from any of the polymers studied. The testing shows no major concerns for compatibility over the short duration of these tests but does indicate that longer duration exposure studies are warranted, especially for Tefzel. However, the physical changes experienced by Tefzel in the improved solvent were comparable to the physical changes obtained when Tefzel is placed in CSSX baseline solvent. Therefore, there is no effect of the improved solvent beyond those observed in CSSX baseline solvent.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

POWERFUL RADIO EMISSION FROM LOW-MASS SUPERMASSIVE BLACK HOLES FAVORS DISK-LIKE BULGES

The origin of spin of low-mass supermassive black holes (SMBHs) is still a puzzle at present. We report here a study on the host galaxies of a sample of radio-selected nearby ( z < 0.05) Seyfert 2 galaxies with a BH mass of 10{sup 6–7} M{sub ⊙}. By modeling the SDSS r -band images of these galaxies through a two-dimensional bulge+disk decomposition, we identify a new dependence of SMBH's radio power on host bulge surface brightness profiles, in which more powerful radio emission comes from an SMBH associated with a more disk-like bulge. This result means low-mass and high-mass SMBHs are spun up by two entirely different modes that correspond to two different evolutionary paths. A low-mass SMBH is spun up by a gas accretion with significant disk-like rotational dynamics of the host galaxy in the secular evolution, while a high-mass one by a BH–BH merger in the merger evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

LANDSAT image interpretation aids

In the Large Area Crop Inventory Experiment, image interpretation aids were produced to assist in selecting and/or identifying representative samples of signatures in a given LANDSAT scene. The three methods employed are based on clustering techniques, information extraction, and aggregation of like spectral information on a two dimensional spectral plot.

Abotteen, R. A.↗

NASA NTRS1986

Noise-driven sidebranching in the boundary-layer model of dendritic solidification

In the context of local models of solidification, it is suggested that the sidebranching which appears to be a characteristic feature of dendritic processes may be generated by selective amplification of noise near the tip and that, under some circumstances, thermal fluctuations may be strong enough to explain the observed effects. This proposal is discussed based on the two-dimensional boundary-layer model with kinetic crystalline anisotropy. Experimental methods to distinguish this stochastic process from a deterministic, dynamical sidebranching mechanism are suggested, including the possibility of space-based experiments.

Pieters, R.↗

NASA NTRS1996

Scheduled civil aircraft emission inventories for 1992: Database development and analysis

This report describes the development of a three-dimensional database of aircraft fuel burn and emissions (fuel burned, NOx, CO, and hydrocarbons) from scheduled commercial aircraft for each month of 1992. The seasonal variation in aircraft emissions was calculated for selected regions (global, North America, Europe, North Atlantic, and North Pacific). A series of parametric calculations were done to quantify the possible errors introduced from making approximations necessary to calculate the global emission inventory. The effects of wind, temperature, load factor, payload, and fuel tankering on fuel burn were evaluated to identify how they might affect the accuracy of aircraft emission inventories. These emissions inventories are available for use by atmospheric scientists conducting the Atmospheric Effects of Aviation Project (AEAP) modeling studies. Fuel burned and emissions of nitrogen oxides (NOx as N02), carbon monoxide, and hydrocarbons have been calculated on a 1 degree latitude x 1 degree longitude x 1 kilometer altitude grid and delivered to NASA as electronic files.

Baughcum, Steven L.↗