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DOE OSTI2024

Topological Signature of Stratospheric Poincaré-Gravity Waves

The rotation of Earth breaks time-reversal and reflection symmetries in an opposite sense north and south of the equator, leading to a topological origin for certain atmospheric and oceanic equatorial waves. Away from the equator, the rotating shallow-water and stably stratified primitive equations exhibit Poincaré inertia–gravity waves that have nontrivial topology as evidenced by their strict superinertial time scale and a phase singularity in frequency–wavevector space. This nontrivial topology then predicts, via the principle of bulk-interface correspondence, the existence of two equatorial waves along the equatorial interface, the Kelvin and Yanai waves. To directly test the nontrivial topology of Poincaré-gravity waves in observations, we examine ERA5 data and study cross correlations between the wind velocity and geopotential height of the midlatitude stratosphere at the 50 hPa height. We find the predicted vortex and antivortex in the relative phase of the geopotential height and velocity at the high frequencies of the waves. By contrast, lower-frequency planetary waves are found to have trivial topology also as expected from theory. These results demonstrate a new way to understand stratospheric waves and provide a new qualitative tool to investigate waves in other components of the climate system.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

SAXS analysis of the intrinsic tenase complex bound to a lipid nanodisc highlights intermolecular contacts between factors VIIIa/IXa

Abstract The intrinsic tenase (Xase) complex, formed by factors (f) VIIIa and fIXa, forms on activated platelet surfaces and catalyzes the activation of factor X to Xa, stimulating thrombin production in the blood coagulation cascade. The structural organization of the membrane-bound Xase complex remains largely unknown, hindering our understanding of the structural underpinnings that guide Xase complex assembly. Here, we aimed to characterize the Xase complex bound to a lipid nanodisc with biolayer interferometry (BLI), Michaelis–Menten kinetics, and small-angle X-ray scattering (SAXS). Using immobilized lipid nanodiscs, we measured binding rates and nanomolar affinities for fVIIIa, fIXa, and the Xase complex. Enzyme kinetic measurements demonstrated the assembly of an active enzyme complex in the presence of lipid nanodiscs. An ab initio molecular envelope of the nanodisc-bound Xase complex allowed us to computationally model fVIIIa and fIXa docked onto a flexible lipid membrane and identify protein–protein interactions. Our results highlight multiple points of contact between fVIIIa and fIXa, including a novel interaction with fIXa at the fVIIIa A1–A3 domain interface. Lastly, we identified hemophilia A/B-related mutations with varying severities at the fVIIIa/fIXa interface that may regulate Xase complex assembly. Together, our results support the use of SAXS as an emergent tool to investigate the membrane-bound Xase complex and illustrate how mutations at the fVIIIa/fIXa dimer interface may disrupt or stabilize the activated enzyme complex.

Hematology↗

DOE OSTI2020

Quantum Mechanical Evaluation of CZTS Properties for Photovoltaic Applications

As a quaternary semiconductor, CZTS (Cu 2 ZnSnS 4 ) shows promise as a thin-film solar cell material. The constituent elements in CZTS are abundant and non-toxic, and CZTS has an ideal band gap (~1.5 eV) for solar cell applications, which produces a large absorption coefficient. Unfortunately, the low efficiencies and difficulties in synthesizing the desired crystallographic phase (kesterite) and the associated formation of antisite defects limit its deployment. Using theoretical and computational tools, we investigated these current limitations, explored strategies to resolve these issues, and developed design guidelines to improve the efficiency of CZTS-based sunlight absorbers. We first sought to understand the challenges associated with synthesizing the kesterite phase and proposed ways to favor kesterite growth, thus adding to the understanding of CZTS photovoltaics. We also analyzed the major limitations at the atomic scale lowering the efficiency of CZTS: the low open-circuit voltage (V oc ) and the short carrier lifetime, thus addressing the technical effectiveness of CZTS photovoltaics. We believe the latter is due to Shockley-Read-Hall (SRH) recombination centers associated with point defects. We also studied the electronic structure of interfaces and defects introducing such recombination centers, and explored doping strategies to reduce SRH recombination. Ultimately, these efforts will benefit the public by contributing to the development of cheap and efficient solar energy conversion technologies made from abundant, non-toxic materials.

14 SOLAR ENERGY↗

DOE OSTI2021

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Validation Framework for Post-Combustion Carbon Capture CFD Simulations

First-principles based computational fluid dynamics (CFD) simulations are proposed as a fundamental tool for investigating solvent-based CO2 absorption in packed columns, due to the ability to accurately represent the underlying non-linear multiscale dynamics. In this work, we employ such models to investigate hydrodynamics of columns with structured by assessing the key hydrodynamic metrics, such as pressure drop and liquid holdup. Our models are validated with experimental data from a specifically designed column for this line of work. The test cases of gas and liquid flowrates and operating conditions were selected through a comprehensive sequential design of experiments approach offered by the CCSI2 toolset.

Panagakos, Grigorios↗

DOE OSTI2024

Physical & Cyber Security Modeling Interfacing Through Dante and ARCADE

Physical security is increasingly facing new threats from cyber attackers, for which there is little research in the way of characterizing this threat. This report discusses the efforts to combine cyber and physical security modeling tools to investigate this novel combinatorial threat space. To accomplish this, the Dante force-on-force modeling and simulation software and the Advanced Reactor Cyber Analysis and Development Environment (ARCADE) were integrated. Dante provides a 3D environment which models the physical world, while ARCADE provides the cyber and control systems world.

42 ENGINEERING↗

DOE OSTI2026

Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets (Early Career Award) (Final Report)

This is the final report for Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets, an Early Career award to Prof. Dustin Gilbert, University of Tennessee, running 09/01/2020 - 08/31/2025. This project used neutron scattering as a unique tool to investigate magnetic chiral structures. Neutron scattering is a powerful technique in which the neutron wavepacket scatters from nuclear or magnetic structures, providing insight into the structure of a material and its magnetic features. In this work, we focused on chiral magnetic structures. Most magnetic materials are colinear ferro- or antiferromagnets, where the spin moments align parallel or anti-parallel with their neighbors. In some materials, the magnetic moments instead curl and can form closed loops. These structures, with the additional feature that the core and perimeter are oriented in opposite out-of-plane directions, exhibit a property called topology; these structures are known as skyrmions. Topology is a broadly used term, but here it refers to a magnetic configuration that cannot be created or destroyed through any continuous transformation. For these looped structures, the closed loop cannot be destroyed continuously, giving rise to unique properties such as collective dynamics and particle-like behavior. This also raises fundamental questions about how such structures form and evolve.

36 MATERIALS SCIENCE↗

DOE OSTI2022

From Mouse to Human: Cellular Morphometric Subtype Learned From Mouse Mammary Tumors Provides Prognostic Value in Human Breast Cancer

Mouse models of cancer provide a powerful tool for investigating all aspects of cancer biology. In this study, we used our recently developed machine learning approach to identify the cellular morphometric biomarkers (CMB) from digital images of hematoxylin and eosin (H&E) micrographs of orthotopic Trp53-null mammary tumors (n = 154) and to discover the corresponding cellular morphometric subtypes (CMS). Of the two CMS identified, CMS-2 was significantly associated with shorter survival (p = 0.0084). We then evaluated the learned CMB and corresponding CMS model in MMTV-Erbb2 transgenic mouse mammary tumors (n = 53) in which CMS-2 was significantly correlated with the presence of metastasis (p = 0.004). We next evaluated the mouse CMB and CMS model on The Cancer Genome Atlas breast cancer (TCGA-BRCA) cohort (n = 1017). Kaplan–Meier analysis showed significantly shorter overall survival (OS) of CMS-2 patients compared to CMS-1 patients (p = 0.024) and added significant prognostic value in multi-variable analysis of clinical and molecular factors, namely, age, pathological stage, and PAM50 molecular subtype. Thus, application of CMS to digital images of routine workflow H&E preparations can provide unbiased biological stratification to inform patient care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗

DOE OSTI2021

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.

25 ENERGY STORAGE↗

DOE OSTI2023

Making and breaking terahertz waves with fluid plasmas

Vigorous research efforts during the past several decades have successfully closed the “terahertz gap” between microwaves and infrared light, offering new and increasingly efficient ways to produce, detect, and manipulate radiation fields in the terahertz (THz) frequency range. In our laboratory, THz time-domain spectroscopy (THz-TDS) and optical-pump THz-probe (OPTP) experiments have been routinely utilized as ultrafast spectroscopy tools to investigate a variety of emerging quantum materials and metamaterials. The ultrafast THz pulses are produced by femtosecond laser excitation of photoconductive antennas, semiconductor surfaces (InAs), and nonlinear crystals (ZnTe, GaSe, and LiNbO 3 ). Photoconductive antennas and nonlinear crystals also allow for the coherent detection of these pulses in the time domain, with amplitude and phase spectra obtained in the frequency domain via fast Fourier transform. Although such solid-state schemes are highly desirable in many aspects and thus also commonly utilized in many research laboratories and industrial applications, they typically suffer from limited bandwidths due to the absorption and frequency dispersion induced primarily by phonon resonances, limiting THz applications such as spectroscopy of emerging materials, imaging and detection, and biomedical characterization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Optical Linear Polarization toward the Open Star Cluster Casado Alessi 1

We present B-, V-, R-, and I-band linear polarimetric observations of 73 stars in the direction of open star cluster Casado Alessi 1 (hereafter Alessi 1). We aim to use polarimetry as a tool to investigate the properties and distribution of dust grains toward the direction of the cluster. The polarimetric observations were carried out using the ARIES IMaging POLarimeter mounted at the 104 cm telescope of ARIES, Nainital (India). Using the Gaia photometric data the age and distance of the cluster are estimated to be 0.8 ± 0.1 Gyr and 673 ± 98 pc, respectively. A total of 66 stars with a 26′ radius from the cluster are identified as members of the cluster using the astrometric approach. Out of these 66 members, 15 stars were observed polarimetrically and found to have the same value of polarization. The majority of the stars in the region follow the general law of polarization for the interstellar medium, indicating that polarization toward the cluster Alessi 1 is dominated by foreground dust grains. The average values of the maximum polarization (P {sub max}) and the wavelength corresponding to the maximum polarization (λ {sub max}) toward the cluster are found to be 0.83 ± 0.03% and 0.59 ± 0.04 μm, respectively. Also, dust grains toward the cluster appear to be aligned, possibly due to the galactic magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

CosTuuM: Polarized Thermal Dust Emission by Magnetically Oriented Spheroidal Grains

We present the new open-source C++-based Python library CosTuuM that can be used to generate infrared absorption and emission coefficients for arbitrary mixtures of spheroidal dust grains that are (partially) aligned with a magnetic field. We outline the algorithms underlying the software, demonstrate the accuracy of our results using benchmarks from literature, and use our tool to investigate some commonly used approximative recipes. We find that the linear polarization fraction for a partially aligned dust grain mixture can be accurately represented by an appropriate linear combination of perfectly aligned grains and grains that are randomly oriented, but that the commonly used picket fence alignment breaks down for short wavelengths. We also find that for a fixed dust grain size, the absorption coefficients and linear polarization fraction for a realistic mixture of grains with various shapes cannot both be accurately represented by a single representative grain with a fixed shape, but that instead an average over an appropriate shape distribution should be used. Insufficient knowledge of an appropriate shape distribution is the main obstacle in obtaining accurate optical properties. CosTuuM is available as a standalone Python library and can be used to generate optical properties to be used in radiative transfer applications.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Development of the tangent linear and adjoint models of the global online chemical transport model MPAS-CO 2 v7.3

We describe the development of the tangent linear (TL) and adjoint models of the Model for Prediction Across Scales (MPAS)-CO 2 transport model, which is a global online chemical transport model developed upon the non-hydrostatic Model for Prediction Across Scales – Atmosphere (MPAS-A). The primary goal is to make the model system a valuable research tool for investigating atmospheric carbon transport and inverse modeling. First, we develop the TL code, encompassing all CO 2 transport processes within the MPAS-CO 2 forward model. Then, we construct the adjoint model using a combined strategy involving re-calculation and storage of the essential meteorological variables needed for CO 2 transport. This strategy allows the adjoint model to undertake a long-period integration with moderate memory demands. To ensure accuracy, the TL and adjoint models undergo vigorous verifications through a series of standard tests. The adjoint model, through backward-in-time integration, calculates the sensitivity of atmospheric CO 2 observations to surface CO 2 fluxes and the initial atmospheric CO 2 mixing ratio. To demonstrate the utility of the newly developed adjoint model, we conduct simulations for two types of atmospheric CO 2 observations, namely the tower-based in situ CO 2 mixing ratio and satellite-derived column-averaged CO 2 mixing ratio (X CO 2 ). A comparison between the sensitivity to surface flux calculated by the MPAS-CO 2 adjoint model with its counterpart from CarbonTracker–Lagrange (CT-L) reveals a spatial agreement but notable magnitude differences. These differences, particularly evident for X CO 2 , might be attributed to the two model systems' differences in the simulation configuration, spatial resolution, and treatment of vertical mixing processes. Moreover, this comparison highlights the substantial loss of information in the atmospheric CO 2 observations due to CT-L's spatial domain limitation. Furthermore, the adjoint sensitivity analysis demonstrates that the sensitivities to both surface flux and initial CO 2 conditions spread out throughout the entire Northern Hemisphere within a month. MPAS-CO 2 forward, TL, and adjoint models stand out for their calculation efficiency and variable-resolution capability, making them competitive in computational cost. In conclusion, the successful development of the MPAS-CO 2 TL and adjoint models, and their integration into the MPAS-CO 2 system, establish the possibility of using MPAS's unique features in atmospheric CO 2 transport sensitivity studies and in inverse modeling with advanced methods such as variational data assimilation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1970

System automatically tunes hydrogen masers

Automatic tuning system permits frequency synchronization between two hydrogen masers. System matches spaceborne clock performance with that of ground-based clock to test red shift theory. This system, used in conjunction with radio astronomy for long-baseline interferometer experiments, serves as a tool for investigation of distant universe phenomena.

Levine, M. W.↗

NASA NTRS1973

Statistical error model for a solar electric propulsion thrust subsystem

The solar electric propulsion thrust subsystem statistical error model was developed as a tool for investigating the effects of thrust subsystem parameter uncertainties on navigation accuracy. The model is currently being used to evaluate the impact of electric engine parameter uncertainties on navigation system performance for a baseline mission to Encke's Comet in the 1980s. The data given represent the next generation in statistical error modeling for low-thrust applications. Principal improvements include the representation of thrust uncertainties and random process modeling in terms of random parametric variations in the thrust vector process for a multi-engine configuration.

Bantell, M. H.↗

NASA NTRS1972

Earth resources sensing technology - 24-channel multispectral sensor system development.

Description of the technology applied to a 24-channel multispectral scanner developed as a tool to investigate the portion of the electromagnetic spectrum between 0.34 and 13.0 microns. Energy reflected or emitted from the terrain and system calibration sources is collected by the scan mirror, reflected into the collecting optics, and brought to focus in a plane containing a square aperture. A dichroic optical element splits the energy which passes through the aperture into two wavelength bands in which wavelengths are greater than and less than 2.0 microns, respectively. These two wavelength bands are dispersed spectrally by two grating spectrometers. The energy from 24 distinct spectral intervals is transformed into electrical signals by 24 detector/preamplifier combinations. These signals then become the inputs to a video processor in an airborne electronics console.

Kessel, J. E.↗

NASA NTRS1977

The ionospheres of Saturn, Uranus, and Neptune

Models of the ionospheres of Saturn, Uranus, and Neptune are presented. It is postulated that galactic cosmic-ray ionization is an important component of these ionospheres. For example, in the case of Neptune, the level of ionization caused by cosmic rays is comparable with that due to solar extreme-ultraviolet (EUV) radiation. The existence of cosmic-ray, as well as solar EUV-produced ionization, could be a valuable diagnostic tool for investigating the atmospheric thermal structure of those planets.

Capone, L. A.↗