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Results for “Exchange correlation functionals”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

The Masses of Mars/Seasonal Polar Icecaps

Radio tracking of the Mars Global Surveyor spacecraft has revealed temporal changes in the long-wavelength gravity field of Mars that correlate, to first order, with the pattern expected for the seasonal redistribution of carbon dioxide between the atmosphere and surface. Detecting these gravity field changes requires isolating very small perturbations in the velocity of the spacecraft and estimating the very low degree zonal coefficients of the field. A comparison of these coefficients determined every 5 days for a period over 2 Mars years shows annual and semi-annual variations that are similar to those predicted by a General Circulation Model simulation. These changes result from the redistribution of the mass of the planet by the exchange of carbon dioxide between the surface and the atmosphere through deposition and sublimation of CO2 in the polar regions. A simple time-dependent model for the icecaps enables an estimate to be made of the mass of carbon dioxide at each pole as a function of the seasonal parameter, Ls.

Smith, David E.↗
DOE OSTI2025

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Leaf gas exchange of Andropogon gerardii Vitman, Panicum virgatum L., and Sorghastrum nutans (L.) Nash in a tallgrass prairie

Net CO2 assimilation as a function of internal CO2 and stomatal conductance to water vapor were measured on blades of the C4 grasses Andropogon gerardii Vitman, Panicum virgatrum L., and Sorghastrum nutans (L.) Nash in northeast Kansas over two growing seasons to determine the comparative physiological responses of these dominant grasses of the tallgrass prairie to environmental variables. The response of dark respiration to temperature and of net assimilation to CO2 concentration and absorbed quantum flux differed little among species. A. gerardii had lower potential photosynthetic rates at internal CO2 concentrations below saturation than P. virgatum and S. nutans, but net assimilation under ambient conditions was similar in the three species. Net assimilation and both the initial slope of assimilation versus internal CO2 curves and the maximum potential assimilation rate decreased as leaf water potential declined in blades of A. gerardii and S. nutans. Changes in assimilation capacity were paralleled by changes in stomatal conductance that were similar in all three species. The strong correlations among processes regulating leaf CO2 assimilation and transpiration in A. gerardii, P. virgatum, and S. nutans suggest that the processes are tightly and similarly coupled in these grasses over a wide range of environmental conditions encountered in the tallgrass prairie.

Polley, H. W.↗
DOE OSTI2025

Changing Interactions Between Trace Gas Fluxes, Belowground Chemistry, and Plant Traits Across an Arctic Thermokarst Landscape

Arctic permafrost soils are increasingly subject to thermokarst that is, abrupt ground subsidence caused by thaw. Wetlands can form within these depressions, leading to changes in organic matter decomposition and gas fluxes (CO 2 , CH 4 , N 2 O, NH 3 ). Thermokarst wetlands tend to be dominated by graminoids, while surrounding upland tussock tundra tends to be dominated by mixed communities of shrubs and graminoids. Here, to investigate how thermokarst alters the land-atmosphere exchange of C and N gases in Arctic tundra, we analyzed soil, porewater, above- and belowground biomass, and measured gas fluxes across dominant plant functional types (PFTs) within a lowland thermokarst wetland and adjacent upland tussock tundra. Both locations were overall sinks of CO 2 , sources of CH 4 , and sources of both N 2 O and NH 3 . We found that thermokarst wetlands emitted enough CH 4 to generate a positive radiative forcing in CO 2 equivalents (+1.2 μmol m −2 s −1 CO 2 -eq), counteracting the high CO 2 uptake. In contrast, the upland tussock tundra had a net negative radiative forcing (−1.2 μmol m −2 s −1 CO 2 -eq). Differences in gas flux and soil chemistry between upland and lowland are primarily driven by flooded conditions present in thermokarst wetland. Additionally, root biomass from graminoids across both lowlands and uplands significantly correlated with CH 4 fluxes, supporting previous observations of plant-mediated transport of CH 4 . Graminoid cover was correlated with increases in low molecular weight dissolved organic carbon, possibly associated with root exudates that fuel methanogenesis. Forb cover in the upland tussock tundra was significantly correlated with nine soil chemical variables, indicating that forbs may influence local soil chemistry or conversely, that soil chemistry controls where forbs grow. Overall, our findings indicate the variability in gas fluxes in the upland tussock tundra is partially controlled by PFT cover, while thermokarst wetlands emit enough CH 4 to counteract CO 2 uptake, with implications for carbon budget changes in Arctic systems.

Land-atmosphere feedback↗
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Spin bipolaron in the framework of emery model for high-T(sub c) copper oxide superconductors

The high-T(sub c) oxide compounds discovered recently exhibit a number of interesting physical properties. Two-dimensional antiferromagnetic spin order has been observed in these materials at the oxygen deficiency. This fact can be explained by strong correlation of the spins, situated on Cu sites in the conducting planes of the oxide superconductors. The doping or the oxygen deficiency lead to the occurrence of holes, occupying the oxygen p-orbitals according to the Emery model. At the small hole concentration they can move along the antiferromagnetic lattice of spins, localized on Cu sites. Researchers consider the two holes situation and describe in what way their behavior depends on the antiferromagnetic exchange interation J. It is known that in the framework of Hubbard model with strong on-site Coulomb repulsion, a single hole can form a spin polaron of the large radius. It is reasonable to admit that two holes with parallel spins (triplet) form the spin bipolaron complex owing to the hole excitations' capability to polarize Cu spin surroundings. Such an excitation was considered in the phenomenological way. Here the problem is discussed on the basis of the microscopic approach in the framework of the variational principle. A special kind of wave function is used for such a purpose. The wave function is constructed by generalizing the trial functions proposed in over two holes excitation situation (triplet) and then the region of spin bipolaron existance in the framework of Emery model is studied. In this model the Hamiltonian can be easily rewritten by forming the oxygen states transforming as the irreducible representations of the group D(sub 4).

Golub, A. A.↗
DOE OSTI2024

Spin-Charge-Lattice Coupling across the Charge Density Wave Transition in a Kagome Lattice Antiferromagnet

Understanding spin and lattice excitations in a metallic magnetic ordered system forms the basis to unveil the magnetic and lattice exchange couplings and their interactions with itinerant electrons. Kagome lattice antiferromagnet FeGe is interesting because it displays a rare charge density wave (CDW) deep inside the antiferromagnetic ordered phase that interacts with the magnetic order. Here, we use neutron scattering to study the evolution of spin and lattice excitations across the CDW transition 𝑇 CDW in FeGe. While spin excitations below ∼100 meV can be well described by spin waves of a spin-1 Heisenberg Hamiltonian, spin excitations at higher energies are centered around the Brillouin zone boundary and extend up to ∼180 meV consistent with quasiparticle excitations across spin-polarized electron-hole Fermi surfaces. Furthermore, 𝑐-axis spin wave dispersion and Fe-Ge optical phonon modes show a clear hardening below 𝑇 CDW due to spin-charge-lattice coupling but with no evidence of a phonon Kohn anomaly. By comparing our experimental results with density functional theory calculations in absolute units, we conclude that FeGe is a Hund’s metal in the intermediate correlated regime where magnetism has contributions from both itinerant and localized electrons arising from spin polarized electronic bands near the Fermi level.

charge density waves↗
DOE OSTI2025

Spatial Signatures of Electron Correlation in Least-Squares Tensor Hypercontraction

Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunc- tion based methods in quantum chemistry. However, previous work has demonstrated that the LS-THC factorization performs disproportionately worse in the description of wavefunction components (e.g. cluster amplitudes T 2 ) than Hamiltonian compo- nents (e.g. electron repulsion integrals (pq|rs)). This work develops novel theoretical methods to study the source of these errors in the context of the real-space T 2 kernel, and reports, for the first time, the existence of a “correlation feature” in the errors of the LS-THC representation of the “exchange-like” correlation energy EX and T 2 that is remarkably consistent across ten molecular species, three correlated wavefunctions, and four basis sets. This correlation feature portends the existence of a “pair-point kernel” missing in the usual LS-THC representation of the wavefunction, which critically depends upon pairs of grid points situated close to atoms and with inter-pair distances between one and two Bohr radii. These findings point the way for future LS-THC developments to address these shortcomings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Antiferromagnetic V 2 ⁢O 3 based exchange coupling

Vanadium sesquioxide (V 2 ⁢O 3 ) is a strongly correlated electronic material that famously undergoes a triple coupled first-order transition where it transitions from a paramagnetic metal with a rhombohedral structure at high temperature to an antiferromagnetic insulator with a monoclinic structure. While several studies have used one of both electronic and structural transitions to control the properties of a heterostructure, evidence of magnetic coupling has notoriously yet to be found. In this paper, we report on a robust magnetic coupling between the antiferromagnetic (AFM) V 2 ⁢O 3 and ferromagnetic (FM) Permalloy (Py) layers that results in a significant exchange bias and strain-induced coercivity enhancement. We provide a temperature and angle-dependent study of magnetic properties, which clearly indicates exchange bias at the AFM/FM interface that appears at the onset of the metal-insulator transition. The magnitude of the exchange bias is strongest when the field is applied along the [001] V 2 ⁢O 3 crystallographic orientation which corresponds to an AFM spin configuration on the [110] surface. Here, this opens the door to designing and implementing novel functionalities in transition metal oxide-based computing using the connection between magnetism and the metal-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

Continental Spatio-Temporal Data Analysis with Linear Spectral Mixture Model Using FOSS

This work demonstrates the development and implementation of a Fully Constrained Least Squares (FCLS) unmixing model developed in C++ programming language with OpenCV package and boost C++ libraries in the NASA Earth Exchange (NEX). Visualization of the results is supported by GRASS GIS and statistical analysis is carried in R in a Linux system environment. FCLS was first tested on computer simulated data with Gaussian noise of various signal-to-noise ratio, and Landsat data of an agricultural scenario and an urban environment using a set of global end members of substrate (soils, sediments, rocks, and non-photosynthetic vegetation), vegetation that includes green photosynthetic plants and dark objects which encompasses absorptive substrate materials, clear water, deep shadows, etc. For the agricultural scenario, a spectrally diverse collection of 11 scenes of Level 1 terrain corrected, cloud free Landsat-5 TM data of Fresno, California, USA were unmixed and the results were validated with the corresponding ground data. To study an urbanized landscape, a clear sky Landsat-5 TM data were unmixed and validated with coincident World View-2 abundance maps (of 2 m spatial resolution) for an area of San Francisco, California, USA. The results were evaluated using descriptive statistics, correlation coefficient, RMSE, probability of success, boxplot and bivariate distribution function. Finally, FCLS was used for sub-pixel land cover analysis of the monthly WELD (Wen-enabled Landsat data) repository from 2008 to 2011 of North America. The abundance maps in conjunction with DMSP-OLS nighttime lights data were used to extract the urban land cover features and analyze their spatial-temporal growth.

Landsat Satellites↗
NASA NTRS2012

Arctic Tundra Vegetation Functional Types Based on Photosynthetic Physiology and Optical Properties

Climate change in tundra regions may alter vegetation species composition and ecosystem carbon balance. Remote sensing provides critical tools for monitoring these changes as optical signals provide a way to scale from plot measurements to regional patterns. Gas exchange measurements of pure patches of key vegetation functional types (lichens, mosses, and vascular plants) in sedge tundra at Barrow AK, show three significantly different values of light use efficiency (LUE) with values of 0.013+/-0.001, 0.0018+/-0.0002, and 0.0012 0.0001 mol C/mol absorbed quanta for vascular plants, mosses and lichens, respectively. Further, discriminant analysis of patch reflectance identifies five spectral bands that can separate each vegetation functional type as well as nongreen material (bare soil, standing water, and dead leaves). These results were tested along a 100 m transect where midsummer spectral reflectance and vegetation coverage were measured at one meter intervals. Area-averaged canopy LUE estimated from coverage fractions of the three functional types varied widely, even over short distances. Patch-level statistical discriminant functions applied to in situ hyperspectral reflectance successfully unmixed cover fractions of the vegetation functional types. These functions, developed from the tram data, were applied to 30 m spatial resolution Earth Observing-1 Hyperion imaging spectrometer data to examine regional variability in distribution of the vegetation functional types and from those distributions, the variability of LUE. Across the landscape, there was a fivefold variation in tundra LUE that was correlated to a spectral vegetation index developed to detect vegetation chlorophyll content.

Huemmrich, Karl F.↗
NASA NTRS2010

Using Leaf Chlorophyll to Parameterize Light-Use-Efficiency Within a Thermal-Based Carbon, Water and Energy Exchange Model

Chlorophylls absorb photosynthetically active radiation and thus function as vital pigments for photosynthesis, which makes leaf chlorophyll content (C(sub ab) useful for monitoring vegetation productivity and an important indicator of the overall plant physiological condition. This study investigates the utility of integrating remotely sensed estimates of C(sub ab) into a thermal-based Two-Source Energy Balance (TSEB) model that estimates land-surface CO2 and energy fluxes using an analytical, light-use-efficiency (LUE) based model of canopy resistance. The LUE model component computes canopy-scale carbon assimilation and transpiration fluxes and incorporates LUE modifications from a nominal (species-dependent) value (LUE(sub n)) in response to short term variations in environmental conditions, However LUE(sub n) may need adjustment on a daily timescale to accommodate changes in plant phenology, physiological condition and nutrient status. Day to day variations in LUE(sub n) were assessed for a heterogeneous corn crop field in Maryland, U,S.A. through model calibration with eddy covariance CO2 flux tower observations. The optimized daily LUE(sub n) values were then compared to estimates of C(sub ab) integrated from gridded maps of chlorophyll content weighted over the tower flux source area. The time continuous maps of daily C(sub ab) over the study field were generated by focusing in-situ measurements with retrievals generated with an integrated radiative transfer modeling tool (accurate to within +/-10%) using at-sensor radiances in green, red and near-infrared wavelengths acquired with an aircraft imaging system. The resultant daily changes in C(sub ab) within the tower flux source area generally correlated well with corresponding changes in daily calibrated LUE(sub n) derived from the tower flux data, and hourly water, energy and carbon flux estimation accuracies from TSEB were significantly improved when using C(sub ab) for delineating spatio-temporal variations in LUE(sub n). The results demonstrate the synergy between thermal infrared and shortwave reflective wavebands in producing valuable remote sensing data for operational monitoring of carbon and water fluxes.

Houlborg, Rasmus↗
DOE OSTI2025

Joint Factorization of QCD and QED Radiation in Lepton-Hadron Scattering

The factorization theorem plays an important role in the analysis of high energy quantum chromodynamic (QCD) processes, separating the nonperturbative hadronic interaction into the universal parton distribution functions (PDFs) and fragmentation functions (FFs) and the process-dependent interactions into short distance perturbative calculations, with any interference power suppressed. With a virtual photon exchange, lepton-hadron deep inelastic scattering (DIS) provides an electromagnetic hard probe for the partonic structure of colliding hadrons and has played an important role in the development of QCD factorization. However, the collision induced QED radiation can change the momentum of the exchanged but unobserved virtual photon, making the photon-hadron frame, where the factorization formalism for DIS and semi-inclusive DIS (SIDIS) was derived, ill defined. A new analogous factorization approach has been introduced to separate the leading power process-independent QED radiative contributions to the single photon exchange by introducing lepton distribution functions (LDFs) and lepton fragmentation functions (LFFs), while process-dependent effects are perturbatively calculated with large logarithms removed [J. High Energ. Phys. 2021, 157 (2021)]. These LDFs and LFFs are considered global, as they appear in many different interactions, such as e+e-, DIS and SIDIS, so data from experiments can be used to fit and describe these functions across a wide range of lepton scattering. In this work, I will apply this new hybrid factorization approach to lepton-hadron DIS and SIDIS. For DIS, I derive the NLO short distance perturbative contribution to the cross section and demonstrate the effects the QED radiation has on the cross section using this approach using the CTEQ parameterization for the QCD functions. As part of the SIDIS analysis, I study the cross-section in two different kinematic regions: (1) the scattered lepton and observed hadron are not near back-to-back, and (2) they are close to back-to-back, where collinear QCD factorization works for (1) and TMD QCD factorization for (2) while collinear QED factorization works for both. As part of this work, I show the effects on the SIDIS cross section using fixed order calculations for the unpolarized structure function by first showing the effect of the radiative corrections on the main kinematic variables, especially how the internal transverse momentum is significantly correlated to the external angular dependence, and then the unpolarized structure function (or cross section) with matching between the descriptions for low and high transverse momentum. This work will impact the calculations for predictions for data from COMPASS and various Jefferson Lab experiments.

Cammarota, Justin [Univ. of Kentucky, Lexington, K↗
NASA NTRS2001

Respiratory modulation of human autonomic rhythms

We studied the influence of three types of breathing [spontaneous, frequency controlled (0.25 Hz), and hyperventilation with 100% oxygen] and apnea on R-R interval, photoplethysmographic arterial pressure, and muscle sympathetic rhythms in nine healthy young adults. We integrated fast Fourier transform power spectra over low (0.05-0.15 Hz) and respiratory (0.15-0.3 Hz) frequencies; estimated vagal baroreceptor-cardiac reflex gain at low frequencies with cross-spectral techniques; and used partial coherence analysis to remove the influence of breathing from the R-R interval, systolic pressure, and muscle sympathetic nerve spectra. Coherence among signals varied as functions of both frequency and time. Partialization abolished the coherence among these signals at respiratory but not at low frequencies. The mode of breathing did not influence low-frequency oscillations, and they persisted during apnea. Our study documents the independence of low-frequency rhythms from respiratory activity and suggests that the close correlations that may exist among arterial pressures, R-R intervals, and muscle sympathetic nerve activity at respiratory frequencies result from the influence of respiration on these measures rather than from arterial baroreflex physiology. Most importantly, our results indicate that correlations among autonomic and hemodynamic rhythms vary over time and frequency, and, thus, are facultative rather than fixed.

Non-NASA Center↗
NASA NTRS2013

Arctic Tundra Vegetation Functional Types Based on Photosynthetic Physiology and Optical Properties

Non-vascular plants (lichens and mosses) are significant components of tundra landscapes and may respond to climate change differently from vascular plants affecting ecosystem carbon balance. Remote sensing provides critical tools for monitoring plant cover types, as optical signals provide a way to scale from plot measurements to regional estimates of biophysical properties, for which spatial-temporal patterns may be analyzed. Gas exchange measurements were collected for pure patches of key vegetation functional types (lichens, mosses, and vascular plants) in sedge tundra at Barrow, AK. These functional types were found to have three significantly different values of light use efficiency (LUE) with values of 0.013 plus or minus 0.0002, 0.0018 plus or minus 0.0002, and 0.0012 plus or minus 0.0001 mol C mol (exp -1) absorbed quanta for vascular plants, mosses and lichens, respectively. Discriminant analysis of the spectra reflectance of these patches identified five spectral bands that separated each of these vegetation functional types as well as nongreen material (bare soil, standing water, and dead leaves). These results were tested along a 100 m transect where midsummer spectral reflectance and vegetation coverage were measured at one meter intervals. Along the transect, area-averaged canopy LUE estimated from coverage fractions of the three functional types varied widely, even over short distances. The patch-level statistical discriminant functions applied to in situ hyperspectral reflectance data collected along the transect successfully unmixed cover fractions of the vegetation functional types. The unmixing functions, developed from the transect data, were applied to 30 m spatial resolution Earth Observing-1 Hyperion imaging spectrometer data to examine variability in distribution of the vegetation functional types for an area near Barrow, AK. Spatial variability of LUE was derived from the observed functional type distributions. Across this landscape, a fivefold variation in tundra LUE was observed. LUE calculated from the functional type cover fractions was also correlated to a spectral vegetation index developed to detect vegetation chlorophyll content. The concurrence of these alternate methods suggest that hyperspectral remote sensing can distinguish functionally distinct vegetation types and can be used to develop regional estimates of photosynthetic LUE in tundra landscapes.

VEGETATION↗
DOE OSTI2026

$\mathscr{PT}$ symmetry enforced twin exchange as the origin of chirality-induced spin selectivity

Chiral molecules, ubiquitous in chemistry and biology, can differentiate electrons by their spin, a phenomenon known as chirality-induced spin selectivity (CISS). Despite its robustness and technological relevance, CISS has resisted conventional explanation: Spin-orbit coupling (SOC) models cannot fully account for the observed magnitude, room-temperature persistence, or equilibrium signatures. Here, we argue that structural chirality enforces a twin-pair exchange mechanism via the indistinguishability principle, which intrinsically couples spin and spatial degrees of freedom such that wave functions cannot be factorized into spin and spatial components. We derive an effective Hamiltonian that describes both transport and equilibrium CISS phenomena and is non-Hermitian. However, the inherent pseudo-Hermiticity, with $\mathscr{PT}$ symmetry as a special case, ensures real eigenvalues and thermodynamic consistency. We demonstrate that our framework is a step toward resolving long-standing anomalies of CISS. It situates CISS alongside equilibrium symmetry-breaking phenomena such as ferromagnetism and superconductivity, with implications for spintronics, catalysis, and the origins of biological homochirality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Very high CO2 reduces photosynthesis, dark respiration and yield in wheat

Although terrestrial CO2 concentrations, [CO2] are not expected to reach 1000 micromoles mol-1 for many decades, CO2 levels in closed systems such as growth chambers and glasshouses, can easily exceed this concentration. CO2 levels in life support systems in space can exceed 10000 micromoles mol-1 (1%). Here we studied the effect of six CO2 concentrations, from ambient up to 10000 micromoles mol-1, on seed yield, growth and gas exchange of two wheat cultivars (USU-Apogee and Veery-l0). Elevating [CO2] from 350 to 1000 micromoles mol-1 increased seed yield (by 33%), vegetative biomass (by 25%) and number of heads m-2 (by 34%) of wheat plants. Elevation of [CO2] from 1000 to 10000 micromoles mol-1 decreased seed yield (by 37%), harvest index (by 14%), mass per seed (by 9%) and number of seeds per head (by 29%). This very high [CO2] had a negligible, non-significant effect on vegetative biomass, number of heads m-2 and seed mass per head. A sharp decrease in seed yield, harvest index and seeds per head occurred by elevating [CO2] from 1000 to 2600 micromoles mol-1. Further elevation of [CO2] from 2600 to 10000 micromoles mol-1 caused a further but smaller decrease. The effect of CO2 on both wheat cultivars was similar for all growth parameters. Similarly there were no differences in the response to high [CO2] between wheat grown hydroponically in growth chambers under fluorescent lights and those grown in soilless media in a glasshouse under sunlight and high pressure sodium lamps. There was no correlation between high [CO2] and ethylene production by flag leaves or by wheat heads. Therefore, the reduction in seed set in wheat plants is not mediated by ethylene. The photosynthetic rate of whole wheat plants was 8% lower and dark respiration of the wheat heads 25% lower when exposed to 2600 micromoles mol-1 CO2 compared to ambient [CO2]. It is concluded that the reduction in the seed set can be mainly explained by the reduction in the dark respiration in wheat heads, when most of the respiration is functional and is needed for seed development.

NASA Discipline Life Support Systems↗