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NASA NTRS2021

Identifying molecules as biosignatures with assembly theory and mass spectrometry

The search for alien life is hard because we do not know what signatures are unique to life. We show why complex molecules found in high abundance are universal biosignatures and demonstrate the first intrinsic experimentally tractable measure of molecular complexity, called the molecular assembly index (MA). To do this we calculate the complexity of several million molecules and validate that their complexity can be experimentally determined by mass spectrometry. This approach allows us to identify molecular biosignatures from a set of diverse samples from around the world, outer space, and the laboratory, demonstrating it is possible to build a life detection experiment based on MA that could be deployed to extraterrestrial locations, and used as a complexity scale to quantify constraints needed to direct prebiotically plausible processes in the laboratory. Such an approach is vital for finding life elsewhere in the universe or creating de-novo life in the lab.

Stuart M. Marshall↗

NASA NTRS2021

A Dusty Veil Shading Betelgeuse During Its Great Dimming

Red supergiants are the most common final evolutionary stage of stars that have initial masses between 8 and 35 times that of the Sun. During this stage, which lasts roughly 100,000 years, red supergiants experience substantial mass loss. However, the mechanism for this mass loss is unknown. Mass loss may affect the evolutionary path, collapse and future supernova light curve of a red supergiant, and its ultimate fate as either a neutron star or a black hole. From November 2019 to March 2020, Betelgeuse—the second-closest red supergiant to Earth (roughly 220 parsecs, or 724 light years, away)—experienced a historic dimming of its visible brightness. Usually having an apparent magnitude between 0.1 and 1.0, its visual brightness decreased to 1.614 ± 0.008 magnitudes around 7–13 February 2020—an event referred to as Betelgeuse’s Great Dimming. Here we report high-angular-resolution observations showing that the southern hemisphere of Betelgeuse was ten times darker than usual in the visible spectrum during its Great Dimming. Observations and modelling support a scenario in which a dust clump formed recently in the vicinity of the star, owing to a local temperature decrease in a cool patch that appeared on the photosphere. The directly imaged brightness variations of Betelgeuse evolved on a timescale of weeks. Our findings suggest that a component of mass loss from red supergiants is inhomogeneous, linked to a very contrasted and rapidly changing photosphere.

Time-domain astronomy↗

NASA NTRS2022

Hydrocarbon Burn Facility SWMU 007 Interim Groundwater Monitoring Report Kennedy Space Center, Florida

This Interim Groundwater Monitoring (IGWM) Report presents the findings of IGWM activities completed in November 2021 along with an October 2021 direct push technology (DPT) investigation to confirm plume stability for the Volatile Organic Compound (VOC) Area of the Hydrocarbon Burn Facility (HBF) at Kennedy Space Center (KSC), Florida. HBF has been designated as Solid Waste Management Unit 007 under the KSC Resource Conservation and Recovery Act Corrective Action Program.

Jennifer Buel↗

DOE OSTI2023

Implementing Clean Energy Transitions for Small Communities: NREL Supports Sierra Club Florida in Efforts to Help Florida Communities Achieve 100% Renewable Energy

Sierra Club Florida's "Clean Energy for All" campaign helps communities in Florida transition to 100% clean energy. The organization sought the help of National Renewable Energy Laboratory (NREL) analysts to achieve to achieve two goals: (1) create a Clean Energy Toolkit to help communities in Florida and across the country find data and and analysis to achieve clean energy goals, and (2) provide direct analysis of local clean energy potential for two Florida communities, the cities of Tallahassee and Sarasota.

clean energy toolkit↗

DOE OSTI2024

Quantum for Energy Systems and Technologies

Quantum information science (QIS) is creating a transformative opportunity to improve processes for energy production, distribution, and consumption. In this presentation, we will show the works that are currently pursued into two major directions, (i) quantum sensing and (ii) quantum computing is undergoing in order to find applications in the areas of carbon captures, critical minerals and gas sensing applications.

Paudel, Hari P.↗

DOE OSTI2019

A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces

Using density functional theory we explore the adsorption of pyridine (NC 5 H 5 ) on Cu, Ag, and Au(111) surfaces. To study the effect of coverage we run calculations on a 3 × 4 (12 atom), 4 × 4 (16 atom), 5 × 4 (20 atom), and 4 × 6 (24 atom) surface. To examine the role of the van der Waals interaction we use the following vdW inclusive functionals: optB86-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, rPW86-vdW2, SCAN+rVV10 along with the PBE functional. Regardless of functional, metal, and coverage we find the most energetically stable adsorption site to be a vertical site with the pyridine's N atom directly above a metal atom, which contradicts the available experimental literature. Introducing the vdW interaction lowers the energy gap between the most energetically favorable flat and vertical adsorption configurations. Moving to a higher coverage increases the overall interaction of the pyridine molecule with the surface. We also find that the SCAN+rVV10 functional performs similarly to the optB86b-vdW and optB88-vdW functional. Along with the geometric properties of the substrate/adsorbate system, here we report several electronic properties of the substrate/adsorbate system such as charge transfer from the surface to the molecule, change in the surface's work function, and change in d-band of the atoms in the first layer of the substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

The Dzyaloshinskii-Moriya interaction (DMI) is an antisymmetric exchange interaction that stabilizes chiral spin textures. It is induced by inversion symmetry breaking in noncentrosymmetric lattices or at interfaces. Recently, interfacial DMI has been found in magnetic layers adjacent to transition metals due to the spin-orbit coupling and at interfaces with graphene due to the Rashba effect. We report direct observation of strong DMI induced by chemisorption of oxygen on a ferromagnetic layer at room temperature. The sign of this DMI and its unexpectedly large magnitude—despite the low atomic number of oxygen—are derived by examining the oxygen coverage–dependent evolution of magnetic chirality. We find that DMI at the oxygen/ferromagnet interface is comparable to those at ferromagnet/transition metal interfaces; it has enabled direct tailoring of skyrmion’s winding number at room temperature via oxygen chemisorption. This result extends the understanding of the DMI, opening up opportunities for the chemisorption-related design of spin-orbitronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Examining the Trends in Financial Support Given to Science Teams for Data Analysis in Mission Proposals

Introduction: The goal of this summer internship research project was to analyze trends in financial support proposed for the science teams of planetary missions. The analysis focuses on the funding for Co-Investigators (Co-Is) to conduct research and/or data analysis needed to achieve the science objectives of the mission. The operational portion of the missions after launch (i.e., Phase E, including cruise and prime operations at the final destination) were examined since that is when the bulk of research is funded and conducted. The objectives of the project were to determine the average level of support for Co-Investigators, identify variation between mission competitions and over time, and determine the relationship between mission type and the amount of support requested. Methodology: This project was conducted using data from 90 proposals submitted to six mission competitions in the Discovery and New Frontiers programs. The level of support for Co-Is was determined by examining Work Breakdown Structure (WBS) 4 (Science Analysis) for Phase E, which was further subdivided into cruise and prime operations. This data represents a proxy rather than the actual funding Co-Is receive to perform research and data analysis because not every dollar in WBS 4 is spent on this activity. Therefore, the proxy obtained in this research represents an overestimate of the funds allocated to Co-Is for research and data analysis. Findings: Analysis shows that on average a Co-I receives approximately four full years of support spread across the entirety of Phase E for science analysis. The variation among proposed missions is less than expected given the variety of factors that are expected to drive this metric (length of mission, mission type, etc.). Additionally, the level of requested support for Co-Is has been remarkably consistent across every variable considered (by competition, over time, by mission type) over the six competitions and nearly 20 years spanned by this project. This remains true for cruise, primary operations, and all of Phase E. Conclusions: A remarkable amount of science is accomplished by the science teams of planetary missions. However, a surprisingly small amount of funding is requested to support the science analysis driving this productivity, both in terms of absolute magnitude of funding and as a portion of total mission cost. This suggests improvements are needed to refine the estimates of Co-I support and/or that Co-Is rely on other funding sources to conduct their research. Better estimates can be determined by engaging directly with Co-Is and NASA centers to obtain data as well as finding other data sources. Additionally, NASA could consider mandating improved reporting of requested funding levels in mission competitions.

E Murray↗

DOE OSTI2024

Transposition of HOPPLA in siRNA-deficient plants suggests a limited effect of the environment on retrotransposon mobility in Brachypodium distachyon

Long terminal repeat retrotransposons (LTR-RTs) are powerful mutagens regarded as a major source of genetic novelty and important drivers of evolution. Yet, the uncontrolled and potentially selfish proliferation of LTR-RTs can lead to deleterious mutations and genome instability, with large fitness costs for their host. While population genomics data suggest that an ongoing LTR-RT mobility is common in many species, the understanding of their dual role in evolution is limited. Here, we harness the genetic diversity of 320 sequenced natural accessions of the Mediterranean grass Brachypodium distachyon to characterize how genetic and environmental factors influence plant LTR-RT dynamics in the wild. When combining a coverage-based approach to estimate global LTR-RT copy number variations with mobilome-sequencing of nine accessions exposed to eight different stresses, we find little evidence for a major role of environmental factors in LTR-RT accumulations in B. distachyon natural accessions. Instead, we show that loss of RNA polymerase IV (Pol IV), which mediates RNA-directed DNA methylation in plants, results in high transcriptional and transpositional activities of RLC_BdisC024 (HOPPLA) LTR-RT family elements, and that these effects are not stress-specific. This work supports findings indicating an ongoing mobility in B. distachyon and reveals that host RNA-directed DNA methylation rather than environmental factors controls their mobility in this wild grass model.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Measuring and unbiasing the BAO shift in the Ly α forest with AbacusSummit

ABSTRACT The Dark Energy Spectroscopic Instrument (DESI) places sub- per cent constraints on measurements of the Baryon Acoustic Oscillation (BAO) scaling parameters from the Ly $\alpha$ forest. However, no systematic error budget stemming from non-linearities in the three-dimensional clustering of the Ly $\alpha$ forest is included in the DESI-Ly $\alpha$ analysis. In this work, we measure the size of the shift of the BAO peak using large Ly $\alpha$ forest mocks produced on the N-body simulation suite AbacusSummit, which adopt the Fluctuating–Gunn–Peterson Approximation (FGPA). Specifically, we measure the Ly $\alpha$ autocorrelation and the Ly $\alpha$-quasar cross-correlation functions. To mitigate the noise, we adopt a linear control variates technique, reducing the error bars by a factor of up to $\sim \sqrt{50}$ on large scales. From the autocorrelation, we detect a small positive shift in radial direction of $\Delta \alpha _{\parallel }= 0.35~{{\ \rm per\ cent}}$ at the 3$\sigma$ level and virtually no shift in the transverse direction, $\alpha _\perp$. From the cross-correlation, we see a similar shift to $\Delta \alpha _\parallel$, albeit with larger error bars, and a small negative shift, $\Delta \alpha _{\perp }=\sim$0.25 per cent, at the 2$\sigma$ level. We also make a connection with the Ly $\alpha$ forest effective field theory (EFT) framework and find that the one-loop EFT power spectrum yields unbiased measurements of the BAO shift parameters in radial and transverse direction for Ly $\alpha$ auto- and the Ly $\alpha$-quasar cross-correlation measurements. When using the one-loop EFT framework, we find that we can recover the BAO parameters without a shift, which has important implications for future Ly $\alpha$ forest analyses based on EFT. This work paves the way for novel full-shape analyses of the currently observing DESI and future surveys such as the PFS, WEAVE-QSO, and 4MOST.

Hadzhiyska, Boryana↗

DOE OSTI2020

Programmable chiral states in flocks of active magnetic rollers

Inspired by nature, active matter exemplified by self-organization of motile units into macroscopic structures holds great promise for advanced tunable materials capable of flocking, shape-shifting, and self-healing. Active particles driven by external fields have repeatedly demonstrated potential for complex self-organization and collective behavior, yet how to guide the direction of their collective motion largely remains unexplored. Here, we report a system of microscopic ferromagnetic rollers driven by an alternating magnetic field that demonstrates programmable control of the direction of a self-organized coherent vortical motion (i.e., chirality). Facilitated by a droplet confinement, the rollers get synchronized and display either right- or left-handed spontaneous vortical motion, such that their moving direction determines the vortex chirality. Here, we reveal that one can remotely command a flock of magnetic rollers to switch or maintain its chiral state by modulating a phase shift of the sinusoidal magnetic field powering the active rollers. Building on our findings, we realize a self-assembled remotely controlled micro-pump architecture capable of switching the fluid transport direction on demand. Our studies may stimulate new design strategies for directed transport and flocking robotics at the microscale based on active colloids.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Collective dynamics and defect generation for Wigner crystal ratchets

Here we consider a two-dimensional Wigner crystal coupled to a quasi-one-dimensional asymmetric potential under ac or dc driving. As a function of electron density, substrate strength, and ac amplitude, we find that the system exhibits ordered and disordered pinned and dynamical states. Ratchet effects can appear under an applied ac drive and can be associated with pronounced structural changes from a disordered state to a one-dimensional smecticlike state. We observe a pinned phase, a diodelike ratchet where motion only occurs along the easy direction of the substrate asymmetry, a plastic ratchet where motion occurs in both directions but there is only a net drift in the easy direction, and an elastic ratchet where the system forms a crystal without plastic deformation that can still undergo ratcheting. At high filling, we find that there can be a ratchet reversal in which the net drift is along the hard direction of the substrate asymmetry. For weak disorder, there is an Aubry transition to a floating phase where the ratchet effects are lost. We map out the different dynamical phases as a function of substrate strength, filling, ac amplitude, and ac frequency. The ratchet effect on strong substrates is enhanced by thermal fluctuations, but is destroyed when the fluctuations become too large. Based on our results, we suggest other ways to detect Wigner crystals as well as methods for creating different types of devices to control disordered charge flow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Filamentary velocity scaling validation and spin dynamics in the DIII-D tokamak

Measured filament velocities in the DIII-D tokamak are compared against theoretical scalings, finding that the latter often represents an upper limit on experimental velocity distributions with most filaments possessing lower velocity. Filament spin from internal E × B drift is experimentally demonstrated to alter filament radial velocity. A critical spin velocity, where filament radial velocity peaks, is observed and corresponds to approximately 5 km/s. This transition is corroborated using a less direct measure of filament spin in the form of a temperature ratio. These techniques are combined to find that the critical spin velocity closely aligns with transport times along and across filaments becoming comparable. The normalized filament size distribution is consistent with the most stable size as dictated by Kelvin–Helmholtz and curvature-driven instabilities. Overall, the findings suggest filament stability and spin alter filamentary transport that may threaten the integrity of first walls in fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1991

Deriving Earth science products from SSM/I

There are 3 components to this project. The first is the production of a quality controlled Level-1 data product for the Special Sensor Microwave Imager (SSM/I). Second is the generation of research quality ocean products. The 3rd component is studying the feasibility of obtaining both wind speed and wind direction from satellite microwave radiometers. The status of the three studies are discussed briefly. Time series of the SSM/I physical temperatures, receiver gains, and noise figures were studied in order to access the stability and integrity of the sensor data. A physically based retrieval algorithm was used to compute ocean products from the SSM/I Level-1 data. It simultaneously finds the near surface wind speed, the columnar water vapor, and the columnar liquid water. A wind direction signal was found in the SSM/I brightness temperature.

Wentz, Frank J.↗

DOE OSTI2022

First-principles study of bilayer polymeric manganese phthalocyanine

Here we study bilayer manganese phthalocyanine (MnPc) molecules and MnPc polymeric sheets using first-principles simulations with a focus on the magnetic interactions between Mn atoms. We find that the most stable position of the upper layer with respect to the lower layer is shifted about 1/8 of a lattice vector from the center of the bottom layer along the direction toward a nearest-neighbor N atom. The magnetic ground state is the Néel antiferromagnetic (AFM) configuration within a layer and ferromagnetic (FM) between Mn atoms in adjacent layers. In this state, the system becomes a semiconductor with an indirect band gap of 11meV. The strongest interaction is the interlayer coupling between the closest Mn atoms. A maximally localized Wannier analysis suggests that the dominant coupling pathway is Mn-(N,C)-Mn rather than a direct Mn-Mn coupling. The maximum calculated magnetic anisotropy energy is found to be 1.0meV per Mn atom. We also find that the bilayer molecule shows a significant stacking angle change from FM to AFM configurations accompanied by a change of orbital filling ordering.

2-dimensional systems↗

DOE OSTI2019

Fast-pairwise Collective Neutrino Oscillations Associated with Asymmetric Neutrino Emissions in Core-collapse Supernovae

We present a linear stability analysis of the fast-pairwise neutrino flavor conversion based on a result of our latest axisymmetric core-collapse supernova (CCSN) simulation with full Boltzmann neutrino transport. In the CCSN simulation, coherent asymmetric neutrino emissions of electron-type neutrinos (νe) and their antiparticles ($\bar{v}$e), in which the asymmetries of νe and $\bar{v}$e are anticorrelated with each other, occur at almost the same time as the onset of aspherical shock expansion. We find that the asymmetric neutrino emissions play a crucial role on occurrences of fast flavor conversions. The linear analysis shows that unstable modes appear in both pre- and post-shock flows; for the latter, they appear only in the hemisphere of higher $\bar{v}$e emissions (the same hemisphere with stronger shock expansion). We analyze the characteristics of electron–lepton number (ELN) crossing in depth by closely inspecting the angular distributions of neutrinos in momentum space. The ELN crossing happens in various ways, and the property depends on the radius: in the vicinity of neutron star, $\bar{v}$e (νe) dominates over ve ($\bar{n}$e) in the forward (backward) direction; at the larger radius, the ELN crossing occurs in the opposite way. We also find that the non-radial ELN crossing occurs at the boundary between no ELN crossing and the radial one, which is an effect of genuine multi-dimensional transport. Our findings indicate that the collective neutrino oscillation may occur more commonly in CCSNe and suggest that the CCSN community needs to accommodate these oscillations self-consistently in the modeling of CCSNe

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Observation of a linked-loop quantum state in a topological magnet

Quantum phases can be classified by topological invariants, which take on discrete values capturing global information about the quantum state. Over the past decades, these invariants have come to play a central role in describing matter, providing the foundation for understanding superfluids, magnets, the quantum Hall effect, topological insulators, Weyl semimetals and other phenomena. Here we report an unusual linking-number (knot theory) invariant associated with loops of electronic band crossings in a mirror-symmetric ferromagnet. Using state-of-the-art spectroscopic methods, we directly observe three intertwined degeneracy loops in the material's three-torus, T 3 , bulk Brillouin zone. We find that each loop links each other loop twice. Through systematic spectroscopic investigation of this linked-loop quantum state, we explicitly draw its link diagram and conclude, in analogy with knot theory, that it exhibits the linking number (2, 2, 2), providing a direct determination of the invariant structure from the experimental data. Here we further predict and observe, on the surface of our samples, Seifert boundary states protected by the bulk linked loops, suggestive of a remarkable Seifert bulk-boundary correspondence. Our observation of a quantum loop link motivates the application of knot theory to the exploration of magnetic and superconducting quantum matter.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Evolution and hot electron generation of laser–plasma instabilities in direct-drive inertial confinement fusion

A series of 2D in-plane plane wave particle-in-cell simulations find distinctive paths of laser-plasma instability evolution in OMEGA-scale implosions, depending on the initial electron temperature. At low temperatures, two-plasmon decay (TPD) dominates in both initial growth and the steady state. At high temperatures, the initial dominant modes switch to stimulated Raman scattering, but TPD still dominates a steady state characterized by cavitation and Langmuir turbulence. A hot electron scaling is also obtained from the simulations that, when combined with laser/plasma conditions from hydro simulations, can predict hot electron generation in implosions that do not employ smoothing-by-spectral-dispersion (SSD). It also shows that under the same laser/plasma conditions, SSD can reduce hot electron generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗