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NASA NTRS1990

Radiative flux measurements in the stratosphere

The objective is to determine how the stratospheric tropospheric exchange of water vapor is affected by the interaction of solar (visible) and planetary (infrared) radiation with tropical cumulonimbus anvils. This research involves field measurements from the ER-2 aircraft as well as radiative transfer modelling to determine heating and cooling rates and profiles that directly affect the exchange between the troposphere and the stratosphere.

Valero, Francisco P. J.↗

DOE OSTI2023

Spin-crossover complexes: Self-interaction correction vs density correction

Complexes containing a transition metal atom with a 3d 4 –3d 7 electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi–Löwdin self-interaction correction. Considering that Hartree–Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree–Fock method and the Perdew–Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. Here, we find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Application of Core Dynamics Modeling to Core-Mantle Interactions

Observations have demonstrated that length of day (LOD) variation on decadal time scales results from exchange of axial angular momentum between the solid mantle and the core. There are in general four core-mantle interaction mechanisms that couple the core and the mantle. Of which, three have been suggested likely the dominant coupling mechanism for the decadal core-mantle angular momentum exchange, namely, gravitational core-mantle coupling arising from density anomalies in the mantle and in the core (including the inner core), the electromagnetic coupling arising from Lorentz force in the electrically conducting lower mantle (e.g. D-layer), and the topographic coupling arising from non-hydrostatic pressure acting on the core-mantle boundary (CMB) topography. In the past decades, most effort has been on estimating the coupling torques from surface geomagnetic observations (kinematic approach), which has provided insights on the core dynamical processes. In the meantime, it also creates questions and concerns on approximations in the studies that may invalidate the corresponding conclusions. The most serious problem is perhaps the approximations that are inconsistent with dynamical processes in the core, such as inconsistencies between the core surface flow beneath the CMB and the CMB topography, and that between the D-layer electric conductivity and the approximations on toroidal field at the CMB. These inconsistencies can only be addressed with numerical core dynamics modeling. In the past few years, we applied our MoSST (Modular, Scalable, Self-consistent and Three-dimensional) core dynamics model to study core-mantle interactions together with geodynamo simulation, aiming at assessing the effect of the dynamical inconsistencies in the kinematic studies on core-mantle coupling torques. We focus on topographic and electromagnetic core-mantle couplings and find that, for the topographic coupling, the consistency between the core flow and the CMB topography is critical for correct evaluation of the coupling torque.

Kuang, Weijia↗

DOE OSTI2026

Soil Organic Matter Stabilization by Polyvalent Cations in a Buried Alkaline Soil

Buried paleosols can store large quantities of organic carbon (C), much of which persists for millennia due to isolation from surface processes that promote decomposition. Subsoil organic matter (SOM) persistence is often enhanced by mineral associations and ionic conditions—particularly high clay content and polyvalent cations—that limit microbial degradation and leaching. However, the vulnerability of these deep C stocks under erosion or environmental change remains poorly understood. This study investigates controls on SOM stabilization in the Brady paleosol and overlying modern soils across contrasting geomorphic settings in the Great Plains of Nebraska where Late Quaternary loess deposition and erosion created a sequence of buried and exposed paleosols. We sampled soils along burial and erosional toposequences and analyzed their physicochemical properties and radiocarbon‐based persistence of occluded particulate organic matter (oPOM) and mineral fractions (MF). Brady paleosol showed greater persistence (lower Fm) of oPOM and MF than modern soils, particularly under burial. This was linked to higher silt and clay content, elevated electrical conductivity, and increased exchangeable calcium and magnesium content, supporting roles for organo‐mineral interactions, flocculation, and carbonate cementation. In modern soils, SOM persistence and C content were more strongly tied to pH and cation exchange capacity. Erosional exposure reduced SOM stability and promoted geochemical convergence toward modern surface soils. These findings show that burial enhances SOM persistence via multiple stabilization mechanisms, while erosion increases subsoil C vulnerability. Our results underscore the importance of geomorphic and geochemical context in predicting soil C stability under environmental change.

Environmental sciences↗

DOE OSTI2023

Quantifying uncertainties due to irreducible three-body forces in deuteron-nucleus reactions

Deuteron-induced nuclear reactions are an essential tool for probing the structure of nuclei as well as astrophysical information such as (n, γ) cross sections. The deuteron-nucleus system is typically described within a Faddeev three-body model consisting of a neutron (n), a proton (p), and the target nucleus (A) interacting through pairwise phenomenological potentials. While Faddeev techniques enable the exact description of the three-body dynamics, their predictive power is limited in part by the omission of irreducible neutron-proton-nucleus three-body force (n–p–A 3BF). Here, our goal is to quantify systematic uncertainties stemming from the reduction of deuteron-nucleus (d + A) dynamics to a picture of three pointlike nuclear clusters interacting via pairwise nucleon-nucleus forces, using as testing grounds d + α scattering and the 6 Li ground state. We particularly focus on quantifying uncertainties arising from the full antisymmetrization of the (A + 2)-body system with the target nucleus fixed in its ground state. We adopt the ab initio no-core shell model coupled with the resonating group method (NCSM/RGM) to compute microscopic n–α and p–α interactions, and use them in a three-body description of the d + α system by means of momentum-space Faddeev-type equations. Simultaneously, we also carry out ab initio calculations of d + α scattering and 6 Li ground state by means of six-body NCSM/RGM calculations to serve as a benchmark for the three-body model predictions given by the Faddeev calculations. By comparing the Faddeev and NCSM/RGM results, we show that the irreducible n–p–α 3BF has a non-negligible effect on bound state and scattering observables alike. Specifically, the Faddeev approach yields a 6 Li ground state that is approximately 600 keV shallower than the one obtained with the NCSM/RGM. Additionally, the Faddeev calculations for d + α scattering yield a 3 + resonance that is located approximately 400 keV higher in energy compared to the NCSM/RGM result. The shape of the d + α angular distributions computed using the two approaches also differ, owing to the discrepancy in the predictions of the 3 + resonance energy. The Faddeev three-body model predictions for d + α scattering and 6 Li using microscopic n–α and p–α potentials differ from those computed microscopically with the NCSM/RGM. These discrepancies are due to the n–p–α 3BF, which arises from two-nucleon exchange terms in the microscopic d–α interaction and are not accounted for in the three-body model Faddeev calculations. This study lays the foundation for future parametrizations of the 3BF due to Pauli exclusion principle effects in improved three-body calculations of deuteron-induced reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1995

Deuterium Exchange in the Systems of H2O+/H2O and H3O+/H2O

Using tandem mass spectrometry various water ion interactions were observed. These reactions consisted of a series of charge transfer, proton transfer, and isotopic exchange steps. The experimental data sets consist of variations of ion abundances over a neutral pressure range. An expected sequence of isotopic exchange reactions is given along with differential equation solutions & reaction rate data.

Spectroscopy Deuterium Proton Ion Atmospheric Scie↗

DOE OSTI2023

Pressure-Dependent Magnetic Properties of Quasi-2D Cr 2 Si 2 Te 6 and Mn 3 Si 2 Te 6

Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipulation of the superexchange mechanism, which can give rise to novel magnetic behavior. Here, using hydrostatic pressure as a disorderless means to manipulate the interlayer coupling, we applied pressure on two quasi-2D sister compounds, namely, Cr 2 Si 2 Te 6 (CST) and Mn 3 Si 2 Te 6 (MST), up to ~1 GPa. Magnetic property measurements with the application of pressure revealed that the ferromagnetic transition temperature decreases in CST, while the opposite occurs for the ferrimagnetic MST. In MST, magnetization decreases with the increase in pressure, and such a trend is not clearly observed within the pressure range studied for CST. The overall pressure effect on magnetic characteristics such as exchange couplings and magnetic anisotropy energies is also examined theoretically using density functional theory. Exchange coupling in MST is strongly frustrated, and the first nearest neighbor interaction is the most dominant of the components with the strongest pressure dependence. In CST, the exchange coupling parameters exhibit very little dependence on pressure. This combined experimental and theoretical work has the potential to expand to other relevant quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Self-Security for Grid-Interactive Smart Inverters Using Steady-State Reference Model

Smart inverters exchange information with other devices through a shared communication link, making the inverters more prone to receive harmful commands from external parties. This erroneous data can be received due to an anomaly in the system, such as a device fault, unintentional utility operator action, or a cyber-attack. In this paper, a device-level self-security strategy is implemented using reference models for a grid-interactive inverter to examine the incoming power setpoints, detect the anomalies, and protect the system accordingly. The PQ setpoints received from the utility supervisory controller are autonomously examined using the inverter’s normal and stable operating regions before engaging the setpoints to the inverter’s local controller. Grid parameters are estimated in real-time during the examination process. The efficacy of the self-security algorithm is tested using a three-phase 3-kVA SiC-MOSFET inverter and a 12-kW NHR 9410 regenerative grid emulator. The results verify that the proposed method can detect harmful PQ setpoints that can cause abnormal or unstable inverter operation.

Gursoy, Mehmetcan↗

DOE OSTI2021

Comparative study of He 6 β -decay based on different similarity-renormalization-group evolved chiral interactions

We report on a study of the Gamow-Teller matrix element contributing to ${}^6$He $\beta$-decay with similarity renormalization group (SRG) versions of momentum- and configuration-space two-nucleon interactions. These interactions are derived from two different formulations of chiral effective field theory ($\chi$EFT) -- without and with the explicit inclusion of $\Delta$-isobars. We consider evolution parameters $\Lambda_{\rm SRG}$ in the range between 1.2 and 2.0 fm$^{-1}$ and, for the $\Delta$-less case, also the unevolved (bare) interaction. The axial current contains one- and two-body terms, consistently derived at tree level (no loops) in the two distinct $\chi$EFT formulations we have adopted here. The ${}^6$He and ${}^6$Li ground-state wave functions are obtained from hyperspherical-harmonics (HH) solutions of the nuclear many-body problem. In $A\,$=$\,6$ systems, the HH method is limited at present to treat only two-body interactions and non-SRG evolved currents. Our results exhibit a significant dependence on $\Lambda_{\text{SRG}}$ of the contributions associated with two-body currents, suggesting that a consistent SRG-evolution of these is needed in order to obtain reliable estimates. We also show that the contributions from one-pion-exchange currents depend strongly on the model (chiral) interactions and on the momentum- or configuration-space cutoffs used to regularize them. These results might prove helpful in clarifying the origin of the sign difference recently found in No-Core-Shell-Model and Quantum Monte Carlo calculations of the ${}^6$He Gamow-Teller matrix element.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Chiral Spin Textures in Amorphous Iron–Germanium Thick Films

Topological solitary fields, such as magnetic and polar skyrmions, are envisioned to revolutionize microelectronics. These configurations have been stabilized in solid-state materials with a global inversion symmetry breaking, which translates in magnetic materials into a vector spin exchange known as the Dzyaloshinskii-Moriya interaction (DMI), as well as spin chirality selection and isotropic solitons. This work reports experimental evidence of 3D chiral spin textures, such as helical spins and skyrmions with different chirality and topological charge, stabilized in amorphous Fe-Ge thick films. Overall, these results demonstrate that structurally and chemically disordered materials with a random DMI can resemble inversion symmetry broken systems with similar magnetic properties, moments, and states. Disordered systems are distinguished from systems with global inversion symmetry breaking by their degenerate spin chirality that allows for forming isotropic and anisotropic topological spin textures at remanence, while offering greater flexibility in materials synthesis, voltage, and strain manipulation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗

DOE OSTI2024

Probing bottom-associated production of a TeV scale scalar decaying to a top quark and dark matter at the LHC

Abstract A minimal non-thermal dark matter model that can explain both the existence of dark matter and the baryon asymmetry in the universe is studied. It requires two color-triplet, iso-singlet scalars with$$ \mathcal{O}\left(\textrm{TeV}\right) $$ O TeV masses and a singlet Majorana fermion with a mass of$$ \mathcal{O}\left(\textrm{GeV}\right) $$ O GeV . The fermion becomes stable and can play the role of the dark matter candidate. We consider the fermion to interact with a top quark via the exchange of QCD-charged scalar fields coupled dominantly to third generation fermions. The signature of a single top quark production associated with a bottom quark and large missing transverse momentum opens up the possibility to search for this type of model at the LHC in a way complementary to existing monotop searches.

Physics↗

DOE OSTI2023

Understanding the hydrological response of a headwater-dominated catchment by analysis of distributed surface–subsurface interactions

Abstract We computationally explore the relationship between surface–subsurface exchange and hydrological response in a headwater-dominated high elevation, mountainous catchment in East River Watershed, Colorado, USA. In order to isolate the effect of surface–subsurface exchange on the hydrological response, we compare three model variations that differ only in soil permeability. Traditional methods of hydrograph analysis that have been developed for headwater catchments may fail to properly characterize catchments, where catchment response is tightly coupled to headwater inflow. Analyzing the spatially distributed hydrological response of such catchments gives additional information on the catchment functioning. Thus, we compute hydrographs, hydrological indices, and spatio-temporal distributions of hydrological variables. The indices and distributions are then linked to the hydrograph at the outlet of the catchment. Our results show that changes in the surface–subsurface exchange fluxes trigger different flow regimes, connectivity dynamics, and runoff generation mechanisms inside the catchment, and hence, affect the distributed hydrological response. Further, changes in surface–subsurface exchange rates lead to a nonlinear change in the degree of connectivity—quantified through the number of disconnected clusters of ponding water—in the catchment. Although the runoff formation in the catchment changes significantly, these changes do not significantly alter the aggregated streamflow hydrograph. This hints at a crucial gap in our ability to infer catchment function from aggregated signatures. We show that while these changes in distributed hydrological response may not always be observable through aggregated hydrological signatures, they can be quantified through the use of indices of connectivity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Quantum chemical topology and natural bond orbital analysis of M–O covalency in M(OC 6 H 5 ) 4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

Covalency is complex yet central to our understanding of chemical bonding, particularly in the actinide series. In this work, we assess covalency in a series of isostructural d and f transition element compounds M(OC 6 H 5 ) 4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np) using scalar relativistic hybrid density functional theory in conjunction with the Natural Bond Orbital (NBO), quantum theory of atoms in molecules (QTAIM) and interacting quantum atoms (IQA) approaches. The IQA exchange–correlation covalency metric is evaluated for the first time for actinides other than uranium, in order to assess its applicability in the 5f series. It is found to have excellent correlation with NBO and QTAIM covalency metrics, making it a promising addition to the computational toolkit for analysing metal–ligand bonding. Our range of metrics agree that the actinide-oxygen bonds are the most covalent of the elements studied, with those of the heavier group 4 elements the least. Within the early actinide series, Th stands apart from the other three elements considered, being consistently the least covalent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Pressure and temperature dependences of the canting angle and increase in the magnetic ordering temperature, T c ( P ), for the weak ferromagnet Li + [TCNE]˙ – (TCNE = tetracyanoethylene)

The hydrostatic pressure dependence of the magnetic ordering temperature, T c (P), for the interpenetrating, diamondoid lattice-structured, weak ferromagnet (= canted antiferromagnet) Li + [TCNE]˙ – (TCNE = tetracyanoethylene) reversibly increases from 20.9 to 23.4 K at 9.73 kbar, an increase of 12% with a rate of increase, dT c /dP, of 0.27 K kbar –1 . The 5 T magnetization increased by 672% from 186 emu Oe mol –1 at ambient pressure to an average of 1440 emuOe mol –1 upon application of pressure. The remanent magnetization initially increases 30% from 10.8 to 14.0 emuOe mol –1 from ambient to 0.06 kbar, and increases further by 6% to a maximum of 14.8 emuOe mol –1 at 0.56 kbar before declining by 22% to 11.5 emuOe mol –1 at 9.73 kbar. The pressure-dependent coercive field, H cr (P), initially decreases by 42% from 31.1 Oe at ambient pressure to 18 Oe at 0.06 kbar, then increases to 52 Oe at 9.73 kbar. The canting angle, α, increases by 28% from 0.52° to 0.66° at 0.06 kbar, then decreases by 23% to 0.51° at 9.73 kbar, as well as increases by 2% from 0.536° to 0.548° from 1.8 to 2.5 K, before decreasing by 79% to 0.117° at 19 K. The interlattice interactions are attributed to be the primary exchange mechanism. Furthermore, α(T) and α(P) have similar dependencies that are attributed to a competition between an increase and a decrease in the intra- and interlayer C … N interlattice separations as the temperature and pressure increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Taming the fixed-node error in diffusion Monte Carlo via range separation

By combining density-functional theory (DFT) and wave function theory via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact multi-determinant trial wave functions. In particular, we combine here short-range exchange-correlation functionals with a flavor of selected configuration interaction known as configuration interaction using a perturbative selection made iteratively (CIPSI), a scheme that we label RS-DFT-CIPSI. One of the take-home messages of the present study is that RS-DFT-CIPSI trial wave functions yield lower fixed-node energies with more compact multi-determinant expansions than CIPSI, especially for small basis sets. Indeed, as the CIPSI component of RS-DFT-CIPSI is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points, the number of determinants in the trial wave function required to reach a given accuracy is significantly reduced as compared to a conventional CIPSI calculation. Importantly, by performing various numerical experiments, we evidence that the RS-DFT scheme essentially plays the role of a simple Jastrow factor by mimicking short-range correlation effects, hence avoiding the burden of performing a stochastic optimization. Considering the 55 atomization energies of the Gaussian-1 benchmark set of molecules, we show that using a fixed value of mu = 0.5 bohr(-1) provides effective error cancellations as well as compact trial wave functions, making the present method a good candidate for the accurate description of large chemical systems.

Scemama, Anthony↗

DOE OSTI2021

The inflationary wavefunction from analyticity and factorization

Here, we study the analytic properties of tree-level wavefunction coefficients in quasi-de Sitter space. We focus on theories which spontaneously break dS boost symmetries and can produce significant non-Gaussianities. The corresponding inflationary correlators are (approximately) scale invariant, but are not invariant under the full conformal group. We derive cutting rules and dispersion formulas for the late-time wavefunction coefficients by using factorization and analyticity properties of the dS bulk-to-bulk propagator. This gives a unitarity method which is valid at tree-level for general n-point functions and for fields of arbitrary mass. Using the cutting rules and dispersion formulas, we are able to compute n-point functions by gluing together lower-point functions. As an application, we study general four-point, scalar exchange diagrams in the EFT of inflation. We show that exchange diagrams constructed from boost-breaking interactions can be written as a finite sum over residues. Finally, we explain how the dS identities used in this work are related by analytic continuation to analogous identities in Anti-de Sitter space.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Skyrmion-Based Programmable Logic Device with Complete Boolean Logic Functions

A skyrmionic programmable logic device (SkrPLD) with complete Boolean logic functions is proposed and analyzed by micromagnetic simulations. The SkrPLD is based on an antiferromagnet/ferromagnet bilayer structure, in which the antiferromagnetic layer supports the interfacial Dzyaloshinskii–Moriya interaction and the out-of-plane exchange bias field for stabilizing a zero-field skyrmion. By varying the local exchange bias field, artificial pinning sites are introduced for trapping the skyrmions. Depending on the input currents and the initial position of skyrmions at different pinning sites, different logic functions can be realized. Micromagnetic simulations show that the proposed SkrPLD has robust performance even under thermal fluctuations and inhomogeneity effects. Our work can provide insights for the design of programmable spin logic devices.

74 ATOMIC AND MOLECULAR PHYSICS↗