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DOE OSTI2025

A Computational Workflow of Elucidating Viral Impact on Mediating Microbial Response to In-situ Experimental Warming: Bridging microbial modeling to carbon and mineral modeling

Viruses are abundant in soils and shape microbial communities in ways that can potentially influence ecosystem processes, yet their contributions to carbon cycling and mineral transformations remain poorly understood. Here we present a multi-phase framework that links virus-host interactions to soil biogeochemistry by combining ecological simulations, genome- and community-scale metabolic modeling, and statistical and machine-learning analyses. We first calibrated microbial abundance profiles under explicit infection scenarios to capture how viral pressure alters community structure, then explored alternative interaction strategies, including kill-the-winner, piggyback-the-winner, and mixed lytic-lysogenic modes, through forward simulations. These ecological shifts were translated into metabolic consequences using exchange fluxes summarized into biologically meaningful categories, while integrated statistical and machine-learning screens elevated subtle but consistent signals. Application of this framework revealed that viral infections shift the balance between organic and inorganic fluxes, redirecting metabolism from diffuse organic transformations toward inorganic pools such as protons and CO 2 , directly linking viral regulation to respiration and soil carbon balance. The roll-up analysis also isolated perturbations in critical mineral ions, including magnesium, manganese, zinc, and copper, which serve as essential enzymatic cofactors. In piggyback-the-winner scenarios, uptake of these ions was strongly suppressed. Contrasting viral strategies produced distinct community structures and metabolic outcomes, from broad suppression under kill-the-winner dynamics to dramatic redistributions under high-lytic and high-gain lysogenic regimes that collapsed vulnerable microbial populations while promoting opportunists. Together, these results provide a tractable path to trace viral perturbations from host abundance shifts to metabolic flux adjustments and ecosystem-scale processes, offering a practical way to include viruses in earth system models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Quantification of Posterior Globe Flattening: Methodology Development and Validation

Microgravity exposure affects visual acuity in a subset of astronauts and mechanisms may include structural changes in the posterior globe and orbit. Particularly, posterior globe flattening has been implicated in the eyes of several astronauts. This phenomenon is known to affect some terrestrial patient populations and has been shown to be associated with intracranial hypertension. It is commonly assessed by magnetic resonance imaging (MRI), computed tomography (CT) or B-mode Ultrasound (US), without consistent objective criteria. NASA uses a semiquantitative scale of 0-3 as part of eye/orbit MRI and US analysis for occupational monitoring purposes. The goal of this study was ot initiate development of an objective quantification methodology to monitor small changes in posterior globe flattening.

Lumpkins, Sarah B.↗

NASA NTRS2018

Massively Expanded NEA Accessibility via Microwave-Sintered Aerobrakes

The availability of a wide range of natural resources among the near-Earth asteroid (NEA) population offers the opportunity to utilize these resources in the service of making access to most of the Solar System much easier than any classical approach which relies solely upon structural, heat-shield, life support and propellant materials lifted from Earth.We have concentrated our attention on the two main factors that influence the application and utility of in situ aerobrake manufacture on near-earth asteroids. The first of these is the use of microwave sintering in the fabrication of aerocapture heatshields for retrieval of asteroidal materials into Earth orbit; the second is assessment of the performance of these aerocapture devices, including making very large numbers of NEAs accessible as sources of essential materials to support space exploration and exploitation.

Lewis, John S.↗

NASA NTRS2022

A GALAH View of the Chemical Homogeneity and Ages of Stellar Strings Identified in Gaia

The advent of Gaia has led to the discovery of nearly 300 elongated stellar associations (called ‘strings’) spanning hundreds of parsecs in length and mere tens of parsecs in width. These newfound populations present an excellent laboratory for studying the assembly process of the Milky Way thin disc. In this work, we use data from GALAH DR3 to investigate the chemical distributions and ages of 18 newfound stellar populations, 10 of which are strings and 8 of which are compact in morphology. We estimate the intrinsic abundance dispersions in [X/H] of each population and compare them with those of both their local fields and the open cluster (OC) M 67. We find that all but one of these groups are more chemically homogeneous than their local fields. Furthermore, half of the strings, namely Theias 139, 169, 216, 303, and 309, have intrinsic [X/H] dispersions that range between 0.01 and 0.07 dex in most elements, equivalent to those of many OCs. These results provide important new observational constraints on star formation and the chemical homogeneity of the local interstellar medium (ISM). We investigate each population’s Li and chemical clock abundances(e.g. [Sc/Ba], [Ca/Ba], [Ti/Ba], and [Mg/Y]) and find that the ages suggested by chemistry generally support the isochronal ages in all but six structures. This work highlights the unique advantages that chemistry holds in the study of kinematically related stellar groups.

Stars: abundances↗

NASA NTRS2023

The Gamma-Ray Pulsar Phenomenology in View of 3D Kinetic Global Magnetosphere Models

We develop kinetic plasma models of pulsar magnetospheres with magnetic-field-line-dependent plasma injection that reveal the importance of various magnetosphere regions in regulating the gamma-ray emission. We set different particle injection rates for the so-called open, closed, and separatrix zones. Moderate particle injection rates in open and closed zones ensure a global field structure close to the force-free one, while the dissipation occurs mainly in and around the equatorial current sheet. The particles injected in the separatrix zone affect the particle populations that enter the equatorial current sheet region and, therefore, the corresponding accelerating electric fields, particle energies, the spectral cutoff energy, and gamma-ray efficiency. The separatrix zone models reproduce the recently discovered fundamental plane of gamma-ray pulsars consistent with curvature radiation emission, the gamma-ray light-curve shapes, and the radio-lag vs. peak-separation correlation reported in the Fermi second pulsar catalog. The model beaming factors indicate that the pulsar total gamma-ray luminosities listed in the Fermi catalogs are overestimations of the actual ones. We find that the radiation reaction limited regime starts ceasing to govern the high-energy emission for spin-down powers less than 1034 erg/s. Our results also indicate that toward high magnetic inclination angles, the "Y point" around the rotational equator migrates well inside the light cylinder sparking additional peaks in the gamma-ray pulse profiles. We find that an equivalent enhanced particle injection beyond the Y point strengthens these features making the model gamma-ray light curves inconsistent with those observed.

Neutron stars↗

NASA NTRSDate not supplied

Ab Initio Electronic Structure Calculations of CNN for CN Excitation Studies

Titan’s atmosphere is composed mostly of N 2 with a small amount of CH 4 , and so, shock layers around craft entering Titan’s atmosphere will contain a variety of molecules formed from H, C, and N atoms, including the cyanogen radical CN. Sensitivity analysis has shown that the radiative heat flux predicted by computational fluid dynamics (CFD) simulations of Titan entry has up to 14% uncertainty due to the rate coefficients for collisional (de)excitation reactions that control the population of CN in its first and second excited states. The red and violet emission bands from CN’s first and second excited states, respectively, are known to be large sources of radiative heat flux on capsules entering Titan’s atmosphere.[2, 3] So, the simulated population of CN in its first and second excited states is very important, but currently has some inherent uncertainty coming from the data for the rate coefficients for reaction 1. The goal of the present project is to provide improved rate coefficient data for these reactions from first principles quantum chemistry calculations. This work reports on preliminary electronic structure calculations generated at a large number of triatomic geometries of interest, which show multiple avoided crossings at collinear arrangements. This suggests that collisional (de)excitation of CN by N atoms is likely to proceed through these geometries.

Eric Geistfeld↗

NASA NTRS1987

Model calculations of minor ion populations in the plasmapause

Recent observations of the density of minor ions at high altitudes in the outer plasmasphere show relative enhancements of O(2+) in regions of simultaneous O(+) enhancements. These regions also exhibit high ion temperatures. Computer simulations of the temperature structure of the plasmasphere under conditions of electron heating in the equatorial region suggest that such heating produces large gradients in both the electron and ion temperature in the ionosphere. These gradients result in an increase in the pressure of the electrons, which increases the polarization field, and of the ions, which results in large plasma scale heights at low altitudes and increased ion densities at high altitudes. The subsequent enhanced flux of O(2+) from the ionosphere produced by collisional drag of O(2+) by O(+) and the increased polarization field results in a significant increase in the O(2+) density above the ionosphere. At higher altitudes the O(2+)-O(+) collisions inhibit the upward flow of O(2+) resulting in a high-altitude peak in the O(2+) density. Above this peak, where collisions with O(+) begin to become insignificant, the O(2+) pressure gradient pushes the O(2+) into the equatorial reservoir. Simulations of conditions of moderate flux tube depletion result in an increase in this effect. The N(+) is also affected by collisions with O(+), but the increase in its density at high altitudes is primarily due to the scale height effect.

Chandler, M. O.↗

NASA NTRS2012

Inner Plasma Structure of the Low-Latitude Reconnection Layer

We report a clear transition through a reconnection layer at the low-latitude magnetopause which shows a complete traversal across all reconnected field lines during northwestward interplanetary magnetic field (IMF) conditions. The associated plasma populations confirm details of the electron and ion mixing and the time history and acceleration through the current layer. This case has low magnetic shear with a strong guide field and the reconnection layer contains a single density depletion layer on the magnetosheath side which we suggest results from nearly field-aligned magnetosheath flows. Within the reconnection boundary layer, there are two plasma boundaries, close to the inferred separatrices on the magnetosphere and magnetosheath sides (Ssp and Ssh) and two boundaries associated with the Alfvén waves (or Rotational Discontinuities, RDsp and RDsh). The data are consistent with these being launched from the reconnection site and the plasma distributions are well ordered and suggestive of the time elapsed since reconnection of the field lines observed. In each sub-layer between the boundaries the plasma distribution is different and is centered around the current sheet, responsible for magnetosheath acceleration. We show evidence for a velocity dispersion effect in the electron anisotropy that is consistent with the time elapsed since reconnection. In addition, new evidence is presented for the occurrence of partial reflection of magnetosheath electrons at the magnetopause current layer.

magnetosheath↗

DOE OSTI2021

Geographic patterns of genomic diversity and structure in the C4 grass Panicum hallii across its natural distribution

Abstract Geographic patterns of within-species genomic diversity are shaped by evolutionary processes, life history and historical and contemporary factors. New genomic approaches can be used to infer the influence of such factors on the current distribution of infraspecific lineages. In this study, we evaluated the genomic and morphological diversity as well as the genetic structure of the C4 grass Panicum hallii across its complex natural distribution in North America. We sampled extensively across the natural range of P. hallii in Mexico and the USA to generate double-digestion restriction-associated DNA (ddRAD) sequence data for 423 individuals from 118 localities. We used these individuals to study the divergence between the two varieties of P. hallii, P. hallii var. filipes and P. hallii var. hallii as well as the genetic diversity and structure within these groups. We also examined the possibility of admixture in the geographically sympatric zone shared by both varieties, and assessed distribution shifts related with past climatic fluctuations. There is strong genetic and morphological divergence between the varieties and consistent genetic structure defining seven genetic clusters that follow major ecoregions across the range. South Texas constitutes a hotspot of genetic diversity with the co-occurrence of all genetic clusters and admixture between the two varieties. It is likely a recolonization and convergence point of populations that previously diverged in isolation during fragmentation events following glaciation periods.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Global Stratigraphy of Venus: Analysis of a Random Sample of Thirty-Six Test Areas

The age relations between 36 impact craters with dark paraboloids and other geologic units and structures at these localities have been studied through photogeologic analysis of Magellan SAR images of the surface of Venus. Geologic settings in all 36 sites, about 1000 x 1000 km each, could be characterized using only 10 different terrain units and six types of structures. These units and structures form a major stratigraphic and geologic sequence (from oldest to youngest): (1) tessera terrain; (2) densely fractured terrains associated with coronae and in the form of remnants among plains; (3) fractured and ridged plains and ridge belts; (4) plains with wrinkle ridges; (5) ridges associated with coronae annulae and ridges of arachnoid annulae which are contemporary with wrinkle ridges of the ridged plains; (6) smooth and lobate plains; (7) fractures of coronae annulae, and fractures not related to coronae annulae, which disrupt ridged and smooth plains; (8) rift-associated fractures; and (9) craters with associated dark paraboloids, which represent the youngest 1O% of the Venus impact crater population (Campbell et al.), and are on top of all volcanic and tectonic units except the youngest episodes of rift-associated fracturing and volcanism; surficial streaks and patches are approximately contemporary with dark-paraboloid craters. Mapping of such units and structures in 36 randomly distributed large regions (each approximately 10(exp 6) sq km) shows evidence for a distinctive regional and global stratigraphic and geologic sequence. On the basis of this sequence we have developed a model that illustrates several major themes in the history of Venus. Most of the history of Venus (that of its first 80% or so) is not preserved in the surface geomorphological record. The major deformation associated with tessera formation in the period sometime between 0.5-1.0 b.y. ago (Ivanov and Basilevsky) is the earliest event detected. In the terminal stages of tessera fon-nation, extensive parallel linear graben swarms representing a change in the style of deformation from shortening to extension were formed on the tessera and on some volcanic plains that were emplaced just after, and perhaps also during the latter stages of the major compressional phase of tessera emplacement. Our stratigraphic analyses suggest that following tessera formation, extensive volcanic flooding resurfaced at least 85% of the planet in the form of the presently-ridged and fractured plains. Several lines of evidence favor a high flux in the post-tessera period but we have no independent evidence for the absolute duration of ridged plains emplacement. During this time, the net state of stress in the lithosphere apparently changed from extensional to compressional, first in the form of extensive ridge belt development, followed by the formation of extensive wrinkle ridges on the flow units. Subsequently, there occurred local emplacement of smooth and lobate plains units which are presently essentially undefortned. The major events in the latest 10% of the presently preserved history of Venus (less than 50 m.y. ago) are continued rifting and some associated volcanism, and the redistribution of eolian material largely derived from impact crater deposits.

Basilevsky, Alexander T.↗

DOE OSTI2023

More is definitely different: the zebrafish as witness: Comment on ”Structure and function in artificial, zebrafish and human neural networks” by Peng Ji et al.

We report half a century ago, in his foundation paper More is different, Anderson stated the relevance of including multiple scales of interaction, instead of trying to reduce everything to fundamental principles. By doing so, one may witness phenomena that were not expected by looking at each individual components separately. This idea finds indeed numerous realizations such as the synchronization phenomenon, where a multitude of dynamical systems suddenly start to behave coherently together, or the spreading of diseases over entire populations, to name only two examples. But if one would have to give a single example of a system where the multiplicity of interaction scales is of utmost importance, it would probably be the brain. In their review, Ji et al. give a comprehensive overview of the multiple scales of science required in the investigation of structural and functional brain networks, as well as their interplay.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2017

Semi-Supervised Learning of Lift Optimization of Multi-Element Three-Segment Variable Camber Airfoil

This chapter describes a new intelligent platform for learning optimal designs of morphing wings based on Variable Camber Continuous Trailing Edge Flaps (VCCTEF) in conjunction with a leading edge flap called the Variable Camber Krueger (VCK). The new platform consists of a Computational Fluid Dynamics (CFD) methodology coupled with a semi-supervised learning methodology. The CFD component of the intelligent platform comprises of a full Navier-Stokes solution capability (NASA OVERFLOW solver with Spalart-Allmaras turbulence model) that computes flow over a tri-element inboard NASA Generic Transport Model (GTM) wing section. Various VCCTEF/VCK settings and configurations were considered to explore optimal design for high-lift flight during take-off and landing. To determine globally optimal design of such a system, an extremely large set of CFD simulations is needed. This is not feasible to achieve in practice. To alleviate this problem, a recourse was taken to a semi-supervised learning (SSL) methodology, which is based on manifold regularization techniques. A reasonable space of CFD solutions was populated and then the SSL methodology was used to fit this manifold in its entirety, including the gaps in the manifold where there were no CFD solutions available. The SSL methodology in conjunction with an elastodynamic solver (FiDDLE) was demonstrated in an earlier study involving structural health monitoring. These CFD-SSL methodologies define the new intelligent platform that forms the basis for our search for optimal design of wings. Although the present platform can be used in various other design and operational problems in engineering, this chapter focuses on the high-lift study of the VCK-VCCTEF system. Top few candidate design configurations were identified by solving the CFD problem in a small subset of the design space. The SSL component was trained on the design space, and was then used in a predictive mode to populate a selected set of test points outside of the given design space. The new design test space thus populated was evaluated by using the CFD component by determining the error between the SSL predictions and the true (CFD) solutions, which was found to be small. This demonstrates the proposed CFD-SSL methodologies for isolating the best design of the VCK-VCCTEF system, and it holds promise for quantitatively identifying best designs of flight systems, in general.

Intelligent Systems↗

DOE OSTI2024

Cross-shell excited configurations in the structure of 34 Si

The cross-shell excited states of 34 Si have been investigated via β decays of the 4 − ground state and the 1 + isomeric state of 34 Al. Since the valence protons and valence neutrons occupy different major shells in the ground state as well as the intruder 1 + isomeric state of 34 Al, intruder levels of 34 Si are populated via allowed β decays. Spin assignments to such intruder levels of 34 Si were established through γ-γ angular correlation analysis for the negative-parity states. The configurations of such intruder states play crucial roles in our understanding of the N = 20 shell gap evolution. A configuration interaction model derived from the FSU Hamiltonian was utilized in order to interpret the intruder states in 34 Si. Furthermore, shell model interaction derived from a more fundamental theory with the valence space in medium similarity renormalization group method was also employed to interpret the structure of 34 Si.

20 ≤ A ≤ 38↗

DOE OSTI2026

Native Architecture of Wheat Straw Cell Walls: A Unified Model from X-ray Scattering and Solid-State NMR

Plant secondary cell walls constitute the dominant reservoir of renewable biomass, comprising tightly packed cellulose, hemicellulose, and lignin at the nanoscale. Recent advances in solid-state NMR spectroscopy and the availability of small-angle X-ray scattering for biomass characterization have led to an accumulation of experimental data on cell wall organization, yet no explicit structure model has simultaneously satisfied both Xray and NMR observations. Using wheat straw as a model system, we propose a structural framework consistent with current knowledge of cellulose biosynthesis, X-ray scattering data, and one- and two-dimensional 13 C solid-state NMR spectra. In this model, 18-chain elementary fibrils align in parallel and populate the cross-section at random. Arabinose-substituted xylan shows no conformational dependence for cellulose-binding in wheat, and only a minor fraction of 2-fold xylan appears in close proximity to cellulose, unlike in Arabidopsis, where xylan is more tightly attached to the cellulose surface. While NMR data cannot unambiguously resolve the internal arrangement of the 18 glucan chains, X-ray scattering profiles uniquely constrain the fibril size and exclude the possibility of tight bundling in the intact walls. The specific interaction between the matrix polymers and the cellulose elementary fibrils must be reconsidered in light of the small interfibril spaces, which bring the matrix components into spatial proximity with cellulose even in the absence of attractive interactions. These findings provide fundamental molecular-level insight into cellulose fibril architecture and matrix−polymer interactions, resolving longstanding discrepancies between spectroscopic and scattering data and advancing our understanding of biopolymer assembly into structurally and functionally versatile lignocellulosic biomaterials.

Carbohydrates↗

DOE OSTI2022

Control of light, spin and charge with chiral metal halide semiconductors

We report the relationship between the structural asymmetry and optoelectronic properties of functional materials is an active area of research. The movement of charges through an oriented chiral medium depends on the spin configuration of the charges, and such systems can be used to control spin populations without magnetic components - termed the chiral-induced spin selectivity (CISS) effect. CISS has mainly been studied in chiral organic molecules and their assemblies. Semiconductors are non-magnetic extended systems that allow for the control of charge transport, as well as the absorption and emission of light. Therefore, introducing chirality into semiconductors would enable control over charge, spin and light without magnetic components. Chiral metal halide semiconductors (MHSs) are hybrid organic-inorganic materials that combine the properties of small chiral organic molecules with those of extended inorganic semiconductors. Reports of CISS in chiral MHSs have resulted in breakthroughs in our understanding of CISS and in the realization of spin-dependent optoelectronic properties. This Review examines the fundamentals and applications of CISS in chiral MHSs. The structural diversity and key structure-property relationships, such as chiral transfer from the organic to the inorganic components, are summarized. With a focus on the underlying chemistry and physics, the control of spin, light and charge in these semiconductors is explored.

14 SOLAR ENERGY↗

DOE OSTI2024

The Polarity of Co-solvents Regulates the Charge Storage Mechanisms in Supercapacitors with Concentrated Electrolytes

Developing better energy storage devices depends on comprehending the underlying mechanisms involved in charge storage. With the continuous conception of new electrolytes, this task becomes progressively more urgent and complex. An example is the utilization of co-solvated concentrated solutions. While these show promising electrochemical responses, their dynamic properties (especially under confinement) and their relationships with performance are not fully understood. Here, we combined modified step potential electrochemical spectroscopy and quasielastic neutron scattering to investigate systems composed of activated mesoporous carbon (AMC) and concentrated solutions of lithium bis(trifluoromethanesulfonyl)imide in acetonitrile co-solvated with either toluene or acetone. Further, we report that acetone does not impair surface-controlled mechanisms, contrary to the case with toluene, which competes with charged species to populate the AMC’s pores without contributing to charge storage. In turn, toluene promotes a greater overall capacitance owing to Faradaic processes, which may be related to changes in the solvation structures under confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Abstract The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive materials. Disentangling these dynamics remains a critical goal for understanding photoactive materials. Here we investigate the photoinduced dynamics of the [Fe(bmip) 2 ] 2+ photosensitizer, where bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, with simultaneous femtosecond-resolution Fe Kα and Kβ X-ray emission spectroscopy (XES) and X-ray solution scattering (XSS). This measurement shows temporal oscillations in the XES and XSS difference signals with the same 278 fs period oscillation. These oscillations originate from an Fe-ligand stretching vibrational wavepacket on a triplet metal-centered ( 3 MC) excited state surface. This 3 MC state is populated with a 110 fs time constant by 40% of the excited molecules while the rest relax to a 3 MLCT excited state. The sensitivity of the Kα XES to molecular structure results from a 0.7% average Fe-ligand bond length shift between the 1 s and 2p core-ionized states surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effects of oxidation and impurities in lithium surfaces on the emitting wall plasma sheath

The use of lithium as a surface coating in fusion devices improves the plasma performance, but the change in the wall properties affects the secondary electron emission properties of the material. Lithium oxidizes easily, which drives the emission yield well above unity. We present here simulations demonstrating the change in the sheath structure from monotonic to the nonmonotonic space-charge limited sheath using an energy-dependent data-driven emission model, which self-consistently captures both secondary emission and backscattering populations. Increased secondary electron emission from the material has ramifications for the degradation and erosion of the wall. The results show that the oxidation leads to an increased electron energy flux into the wall and a reduced ion energy flux. The net transfer of energy to the surface is significantly greater for the oxidized case than for the pure lithium case. High backscattering rates of low-energy particles lead to a high re-emission rate at the wall.

Fusion reactors↗