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DOE OSTI2024

Increase in the effective viscosity of polyethylene under extreme nanoconfinement

Understanding polymer transport in nanopores is crucial for optimizing heterogeneously catalyzed processes in polymer upcycling and fabricating high-performance nanocomposite films and membranes. Although confined polymer dynamics have been extensively studied, the behavior of polyethylene (PE)—the most widely used commodity polymer—in pores smaller than 20 nm remains largely unexplored. We investigate the effects of extreme nanoconfinement on PE transport using capillary rise infiltration in silica nanoparticle packings with average pore radii ranging from ~1 to ~9 nm. Using in situ ellipsometry and the Lucas–Washburn model, we discover a previously unknown inverse relationship between effective viscosity (η eff ) and average pore radius (R pore ). Additonally, we determine that PE transport under these extreme conditions is primarily governed by physical confinement, rather than pore surface chemistry. We refine an existing theory to provide a generalized formalism to describe the polymer transport dynamics over a wide range of pore radii (from 1 nm and larger). Our results offer valuable insights for optimizing catalyst supports in polymer upcycling and improving infiltration processes for nanocomposite fabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2025

First observations of solar halo gamma rays over a full solar cycle

We analyze 15 years of Fermi-LAT data and produce a detailed model of the Sun’s inverse-Compton scattering emission (solar halo), which is powered by interactions between ambient cosmic-ray electrons and positrons with sunlight. By developing a novel analysis method to analyze moving sources, we robustly detect the solar halo at energies between 31.6 MeV and 100 GeV, and angular extensions up to 45° from the Sun, providing new insight into spatial regions where there are no direct measurements of the Galactic cosmic-ray flux. The large statistical significance of our signal allows us to subdivide the data and provide the first 𝛾-ray probes into the time variation and azimuthal asymmetry of the solar modulation potential, finding time-dependent changes in solar modulation both parallel and perpendicular to the ecliptic plane. Our results are consistent with (but with independent uncertainties from) local cosmic-ray measurements, unlocking new probes into astrophysical processes near the solar surface.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗

DOE OSTI2023

Introduction to the Special Section on Seismoacoustics and Seismoacoustic Data Fusion

This special section of the Bulletin of the Seismological Society of America provides a broad overview on recent advances to the understanding of the seismoacoustic wavefield through 19 articles. Leveraging multiphenomenology datasets is instrumental for the continued success of future planetary missions, nuclear test ban treaty verification, and natural hazard monitoring. Progress in our theoretical understanding of mechanical coupling, advancements in coupled-media wave modeling, and developments of efficient multitechnology inversion procedures are key to fully exploiting geophysical datasets on Earth and beyond. We begin by highlighting papers describing experimental setups and instrumentation, followed by characterization of natural and anthropogenic sources of interest, and ending in new open-access datasets. Finally, we conclude with an overview of challenges that remain as well as some potential directions for future investigation within the growing multidisciplinary field of seismoacoustics.

58 GEOSCIENCES↗

DOE OSTI2023

Risk Ratio and Risk Difference Estimation in Case-cohort Studies

Background: In case-cohort studies with binary outcomes, ordinary logistic regression analyses have been widely used because of their computational simplicity. However, the resultant odds ratio estimates cannot be interpreted as relative risk measures unless the event rate is low. The risk ratio and risk difference are more favorable outcome measures that are directly interpreted as effect measures without the rare disease assumption. Methods: We provide pseudo-Poisson and pseudo-normal linear regression methods for estimating risk ratios and risk differences in analyses of case-cohort studies. These multivariate regression models are fitted by weighting the inverses of sampling probabilities. Also, the precisions of the risk ratio and risk difference estimators can be improved using auxiliary variable information, specifically by adapting the calibrated or estimated weights, which are readily measured on all samples from the whole cohort. Finally, we provide computational code in R (R Foundation for Statistical Computing, Vienna, Austria) that can easily perform these methods. Results: Through numerical analyses of artificially simulated data and the National Wilms Tumor Study data, accurate risk ratio and risk difference estimates were obtained using the pseudo-Poisson and pseudo-normal linear regression methods. Also, using the auxiliary variable information from the whole cohort, precisions of these estimators were markedly improved. Conclusion: The ordinary logistic regression analyses may provide uninterpretable effect measure estimates, and the risk ratio and risk difference estimation methods are effective alternative approaches for case-cohort studies. These methods are especially recommended under situations in which the event rate is not low.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Characterizing the γ-Ray Emission from FR0 Radio Galaxies

Abstract FR0 galaxies constitute the most abundant jet population in the local Universe. With their compact jet structure, they are broadband photon emitters and have been proposed as multimessenger sources. Recently, these sources have been detected for the first time inγrays. Using a revised FR0 catalog, we confirm that the FR0 population as a whole areγ-ray emitters, and we also identify two significant sources. For the first time, we find a correlation between the 5 GHz core radio luminosity andγ-ray luminosity in the 1–800 GeV band, having a 4.8σstatistical significance. This is clear evidence that the jet emission mechanism is similar in nature for FR0s and the well-studied canonical FR (FRI and FRII) radio galaxies. Furthermore, we perform broadband spectral energy distribution modeling for the significantly detected sources as well as the subthreshold source population using a one-zone synchrotron self-Compton model. Within the maximum jet power budget, our modeling shows that the detectedγrays from the jet can be explained as inverse Compton photons. To explain the multiwavelength observations for these galaxies, the modeling results stipulate a low bulk Lorentz factor and a jet composition far from equipartition, with the particle energy density dominating over the magnetic field energy density.

Astronomy & Astrophysics↗

DOE OSTI2025

Application of PRIM for understanding patterns in carbon dioxide model-observation differences

Reducing uncertainties in regional carbon balances requires a better understanding of CO 2 transport in synoptic weather systems. Here, we apply the Patient Rule Induction Method (PRIM), a data-mining method to identify high-density regions for a target-class within an input parameter space, to airborne observations of potential temperature, wind speed, water vapor mixing ratio, and CO 2 dry mol fraction gathered during the Atmospheric Carbon and Transport (ACT)-America Summer 2016 and Winter 2017 campaigns. ACT observations were targeted at expert-designated cases of fair weather and near-frontal warm and cold sector air at atmospheric boundary-layer, lower-, and higher free tropospheric levels (ABL, LFT, and HFT, respectively). We investigate atmospheric characteristics of these pre-defined cases and associated CO 2 model-observation-differences in the mesoscale WRF-Chem model. PRIM results separate winter- and summertime observations as well as observations from ABL, LFT, and HFT with enrichment factors of 4.0–20.5 inside the PRIM box compared to the entire dataset but cannot distinguish between near-frontal warm and cold sector observations in the higher free troposphere. Analyzing of the parameter space constrained by PRIM, we find that large magnitude model observation differences preferentially associated with times when atmospheric conditions are less typical. This association suggests that PRIM could provide a useful tool for isolating atmospheric conditions with large-magnitude and non-Gaussian CO 2 -residuals for targeted transport model evaluation and to potentially improve inversion results during synoptically active periods.

Gerken, Tobias [James Madison Univ., Harrisonburg,↗

NASA NTRS1969

Unified model for pulsars

Unified model for pulsars involving electron population inversion and laser type transition

Chiu, H.-Y.↗

NASA NTRS1971

The coupling between the ionosphere and the protonosphere and its implications on the long term variations of ionospheric electron content

The long-term variations in the daytime exchange flux are estimated with the use of model hydrogen concentrations based on the inverse relationship between the abundance of neutral hydrogen and the neutral temperature in the thermosphere. The results are found to be compatible with the observed long-term behavior of the ionospheric electron content at a midlatitude location, as revealed by Faraday observations using geostationary satellites. The basic processes occurring in the ionosphere are reviewed, with emphasis on the concepts of limiting velocity and limiting flux. An approach to the problem of numerical simulation of the ionosphere is also presented and discussed.

Waldman, H.↗

NASA NTRS1978

SAM-2 ground-truth plan: Correlative measurements for the Stratospheric Aerosol Measurement-2 (SAM 2) sensor on the Nimbus G satellite

The SAM-2 will fly aboard the Nimbus-G satellite for launch in the fall of 1978 and measure stratospheric vertical profiles of aerosol extinction in high latitude bands. The plan gives details of the location and times for the simultaneous satellite/correlative measurements for the nominal launch time, the rationale and choice of the correlative sensors, their characteristics and expected accuracies, and the conversion of their data to extinction profiles. The SAM-2 expected instrument performance and data inversion results are presented. Various atmospheric models representative of polar stratospheric aerosols are used in the SAM-2 and correlative sensor analyses.

Russell, P. B.↗

NASA NTRS1979

SAGE ground truth plan: Correlative measurements for the Stratospheric Aerosol and Gas Experiment (SAGE) on the AEM-B satellite

The ground truth plan is outlined for correlative measurements to validate the Stratospheric Aerosol and Gas Experiment (SAGE) sensor data. SAGE will fly aboard the Applications Explorer Mission-B satellite scheduled for launch in early 1979 and measure stratospheric vertical profiles of aerosol, ozone, nitrogen dioxide, and molecular extinction between 79 N and 79 S. latitude. The plan gives details of the location and times for the simultaneous satellite/correlative measurements for the nominal launch time, the rationale and choice of the correlative sensors, their characteristics and expected accuracies, and the conversion of their data to extinction profiles. In addition, an overview of the SAGE expected instrument performance and data inversion results are presented. Various atmospheric models representative of stratospheric aerosols and ozone are used in the SAGE and correlative sensor analyses.

Russell, P. B.↗

NASA NTRS1980

Approach to Sounding on the VAS Processor

The key features of the sounding software laboratory being installed on the VAS Processor at NASA/GSFC are outlined. Emphasis is on the support data and personal guidance that a meteorological researcher must provide to attune a physically modeled VAS sounding to his experiment. The fundamental aim of the sounding-support effort is to provide a system which makes use of: radiation transfer models based upon laboratory data, analytic inversion schemes, human guidance for quality control, statistically conditioned retrieval methods, and current ancillary data.

Chesters, D.↗

NASA NTRS1981

Tidal dissipation in the moon

Euler's equations of motion, modified to include elasticity and solid friction, were used to study the rotation of the moon. Two heuristic models for the anelasticity were considered: Q independent of frequency and Q inversely proportional to the frequency and Q inversely proportional to the frequency of the strain oscillation. Parameters in each model were estimated by weighted least squares from 9 years of lunar laser range observations. The root mean square of the postfit range residuals was 19 cm in each case. For a strain period of 1 month, the estimates of Q obtained with the two models were similar and surprisingly low: 23 + or - 6. The range of uncertaintly, + or - 6, represents our estimate of the true standard deviation of the estimate of Q, as affected by systematic errors; it is 3 times larger than the formal, statistical, standard error.

Cappallo, R. J.↗

NASA NTRS1985

X-ray inverse Compton emission from the radio halo of M87

M87 has been observed in the 0.2-4 KeV X-ray band using the High Resolution Imager on the Einstein Observatory, and at 1.452 GHz using the Very Large Array. The radio map showed that the halo contained prominent asymmetries to the east and southwest. The X-ray map indicated similar asymmetries, but they were imbedded in the diffuse hot gas that surrounds the core out to a radius of several arcminutes. The hot X-ray emitting gas was assumed to be spherically symmetric and could, therefore, be subtracted from the image. The resultant image was asymmetric with major lobes to the east and southwest that coincide approximately with the asymmetries in the radio halo. The data indicates that inverse Compton emission is a plausible model for the X-rays coming from the asymmetric component.

Wood, P. A. D.↗

NASA NTRS1988

Use of LANDSAT images of vegetation cover to estimate effective hydraulic properties of soils

This work focuses on the characterization of natural, spatially variable, semivegetated landscapes using a linear, stochastic, canopy-soil reflectance model. A first application of the model was the investigation of the effects of subpixel and regional variability of scenes on the shape and structure of red-infrared scattergrams. Additionally, the model was used to investigate the inverse problem, the estimation of subpixel vegetation cover, given only the scattergrams of simulated satellite scale multispectral scenes. The major aspects of that work, including recent field investigations, are summarized.

Eagleson, Peter S.↗

NASA NTRS1988

Robot geometry calibration

Autonomous robot task execution requires that the end effector of the robot be positioned accurately relative to a reference world-coordinate frame. The authors present a complete formulation to identify the actual robot geometric parameters. The method applies to any serial link manipulator with arbitrary order and combination of revolute and prismatic joints. A method is also presented to solve the inverse kinematic of the actual robot model which usually is not a so-called simple robot. Experimental results performed by utilizing a PUMA 560 with simple measurement hardware are presented. As a result of this calibration a precision move command is designed and integrated into a robot language, RCCL, and used in the NASA Telerobot Testbed.

Hayati, Samad↗

NASA NTRS1989

Neural learning of constrained nonlinear transformations

Two issues that are fundamental to developing autonomous intelligent robots, namely, rudimentary learning capability and dexterous manipulation, are examined. A powerful neural learning formalism is introduced for addressing a large class of nonlinear mapping problems, including redundant manipulator inverse kinematics, commonly encountered during the design of real-time adaptive control mechanisms. Artificial neural networks with terminal attractor dynamics are used. The rapid network convergence resulting from the infinite local stability of these attractors allows the development of fast neural learning algorithms. Approaches to manipulator inverse kinematics are reviewed, the neurodynamics model is discussed, and the neural learning algorithm is presented.

Barhen, Jacob↗

NASA NTRS1991

Analysis of normalized difference and surface temperature observations over southeastern Australia

Relations between radiative surface temperature (TR) and visible and near-IR reflectances expressed as the normalized difference (ND) from a Landsat Thematic Mapper scene are analyzed to examine the heat balance of agriculture and native evergreen forests in southeastern Australia. Factors determining the residual scatter about, and slope of, the TR/ND relationships were analyzed using a coupled two-layer soil-vegetation model of the surface heat balance. Inverse linear relationships were observed between TR and ND for agriculture, but not for forests. This was due to a wide range of ND and TR values in agricultural regions caused by wide variations in fractional vegetation cover.

Smith, R. C. G.↗