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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structure and Magnetic Properties of Homoleptic Trivalent Tris(alkyl)lanthanides

Six new solvent-free, homoleptic paramagnetic tris(alkyl)lanthanides Ln{C(SiHMe 2 ) 3 } 3 (1Ln) and Ln{C(SiHMe 2 ) 2 Ph} 3 (2Ln) (Ln = Gd, Dy, and Er) were synthesized to investigate the magnetic properties of 4f organometallic compounds stabilized by secondary Ln←H–Si and benzylic interactions. The unit cell of 1Gd contains one independent molecule (Z = 2), while 1Dy and 1Er crystallize with four independent isostructural molecules per unit cell (Z = 16). In all molecules, as in other 1Ln compounds, the three tris(dimethylsilyl)methyl ligands form a trigonal planar LnC 3 core, and six secondary interactions involving Ln←H–Si bonding in Ln{C(SiHMe 2 ) 3 } 3 form above and below the equatorial plane. Two and five crystallographically independent molecules of each 2Ln (2Gd, Z = 8; 2Dy, Z = 20) form with three π-coordinated phenyl groups in addition to either one or two secondary Ln←H–Si interactions per molecule. The packing of these midseries organolanthanide compounds contrasts the single crystallographically unique molecules in previously reported La{C(SiHMe 2 ) 3 } 3 (1La, Z = 2, Z' = 1) and La{C(SiHMe 2 ) 2 Ph} 3 (2La, Z = 2, Z' = 1/3). 2La doped with 2Dy can adopt the crystallographic structure of 2La, which promotes magnetic properties, namely a higher χ m T value at low temperatures as well as stronger magnetic anisotropy. The ac susceptibility data for 10% 2Dy doped into 2La suggests slow relaxation at low temperatures with a relaxation barrier of ~45 K. The computed saturated magnetization of 1Er (M ≈ 4.5 μ B ) and 1Dy (M ≈ 6 μ B ) matches the experimental values, while the computed value for 2Dy better matches the value measured for 2Dy diluted in 2La (M ≈ 5 μ B ). Gas-phase calculations predict that the ground-state and first excited-state multiplet separations are larger for 1Er than 2Er, while the ordering for dysprosium is 1Dy > 2Dy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Rotational Relaxation Analysis of Nitrogen in Low-Density Freejet Expansions

The phenomena of rotational relaxation of nitrogen has been examined by numerous investigators over many years. One of the experiments which has been performed examines nonequilibrium flow in low-density free jet expansions. Data have been taken in such flows using a variety of techniques, including time-of-flight methods and electron beam fluorescence spectroscopy. The direct flow properties measured in these different investigations, such as density and translational, rotational and vibrational temperatures generally show reasonable agreement. However, this kind of correlation from experiment to experiment tends to be lost when these data are analyzed to obtain rotational relaxation time or collision number. The goal of such data analyses is to generate a succinct model for rotational relaxation in nitrogen which is essential for the computation of nonequilibrium rarefied flows. The objective of the present work is to process a large body of experimental data in a consistent manner to yield relaxation model parameters of the greatest utility for flow computations.

Gochberg, Lawrence A.↗
NASA NTRS1989

The rate parameters for coupled rotation-vibration-dissociation phenomenon in H2

The effects of molecular rotation on coupled vibration-dissociation phenomena in H2 undergoing a nonequilibrium relaxation in a heating and cooling environment were studied theoretically. The rate coefficients for the collisional bound-bound and bound-free transitions, calculated by a quasi-classical trajectory method, were fed into the master equation, which was numerically solved to determine the rotational and vibrational population densities and bulk thermodynamic properties. Results indicate that the vibrational transition rates of H2 increase monotonically with the vibrational levels, faster than in the Landau-Teller (1936) model, and that the rotation of the molecules helps relax the low vibrational levels, serves as a temporary storage of vibrational energy during the relaxation, and thereby delays the dissociation process. The average energy loss due to the dissociation was determined to be about 80-90 percent of the total dissociation energy.

Sharma, Surendra P.↗
DOE OSTI2024

Towards dynamical low-rank approximation for neutrino kinetic equations. Part I: Analysis of an idealized relaxation model

Dynamical low-rank approximation (DLRA) is an emerging tool for reducing computational costs and provides memory savings when solving high-dimensional problems. Here, in this work, we propose and analyze a semi-implicit dynamical low-rank discontinuous Galerkin (DLR-DG) method for the space homogeneous kinetic equation with a relaxation operator, modeling the emission and absorption of particles by a background medium. Both DLRA and the discontinuous Galerkin (DG) scheme can be formulated as Galerkin equations. To ensure their consistency, a weighted DLRA is introduced so that the resulting DLR-DG solution is a solution to the fully discrete DG scheme in a subspace of the standard DG solution space. Similar to the standard DG method, we show that the proposed DLR-DG method is well-posed. We also identify conditions such that the DLR-DG solution converges to the equilibrium. Numerical results are presented to demonstrate the theoretical findings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The synergistic effects of central core size and end group engineering on performance of narrow bandgap nonfullerene acceptors

Understanding the relationship between the molecular structure and photoelectric properties of fused-ring non-fullerene acceptors (NFAs) is of far-reaching significance to the development of organic solar cells (OSCs). Herein, six NFAs based on multiple thiophenes (4 T, 6 T and 8 T) are employed to systematically probe the synergistic effects of extending central core size and terminal fluorination. The absorption results manifest that the molecular absorption is comprehensively affected by molecular crystallinity, planarity, conjugation length and intramolecular electron push–pull effect, simultaneously. The intensity of electron push–pull effect is not only related to the electron-donating ability of central core and the electron-withdrawing ability of end group, but also may be related to the distance between the positive and negative centers. The extension of central core leads to the more planar backbone and stronger crystallinity of NFAs, and less energy loss (E loss ) in its based OSC. Compared with the extension of central core, terminal fluorination has a greater impact on molecular photoelectric properties. The terminal fluorination significantly enhances the push–pull effect, lowers the energy levels, and slightly increases the vibrational relaxation. As a result, the strongest crystallinity and coplanarity of 8TIC-4F lead to a low vibrational relaxation of 0.18 eV, which makes PTB7-Th:8TIC-4F device exhibit a small E loss of 0.51 eV and a high efficiency of 10.4%. In addition, the fluorinated 6TIC-4F with suitable core size exhibits suitable energy level, absorption, crystallization, and phase separation morphology, making its as-cast device up to 11.61% efficiency. Finally, to the best of the authors’ knowledge, the PCE of 11.61% for PTB7-Th:6TIC-4F based device without any treatment is one of the highest values reported for the NAFs with over 1000 nm absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Relaxation processes in a low-order three-dimensional magnetohydrodynamics model

The time asymptotic behavior of a Galerkin model of 3D magnetohydrodynamics (MHD) has been interpreted using the selective decay and dynamic alignment relaxation theories. A large number of simulations has been performed that scan a parameter space defined by the rugged ideal invariants, including energy, cross helicity, and magnetic helicity. It is concluded that time asymptotic state can be interpreted as a relaxation to minimum energy. A simple decay model, based on absolute equilibrium theory, is found to predict a mapping of initial onto time asymptotic states, and to accurately describe the long time behavior of the runs when magnetic helicity is present. Attention is also given to two processes, operating on time scales shorter than selective decay and dynamic alignment, in which the ratio of kinetic to magnetic energy relaxes to values 0(1). The faster of the two processes takes states initially dominant in magnetic energy to a state of near-equipartition between kinetic and magnetic energy through power law growth of kinetic energy. The other process takes states initially dominant in kinetic energy to the near-equipartitioned state through exponential growth of magnetic energy.

Stribling, Troy↗
DOE OSTI2020

Towards understanding the development and characteristics of under-expanded flash boiling jets

Here in this research, the n-hexane jets discharged from a straight channel were studied numerically to reveal the development and characteristics of under-expanded flashing jets. Firstly, the development of flash boiling jets was investigated and compared to that of two-phase jets without phase transition. It was shown that the two-phase jets without phase transition can be under-expanded only if the flow is choked. In contrast, flash boiling jets can be under-expanded whether or not the choked conditions are verified. Secondly, the factors affecting the flashing jet behaviors were discussed. The relaxation time in phase transition, the expansion ratio, and the injection pressure have been identified as three key factors determining the jet characteristics. With high enough expansion ratio and low enough relaxation time, the expansion was so strong that the flow became transonic and shock structures similar to those of under-expanded gaseous jets appeared near the orifice exit. Finally, two types of choking have been identified for flash boiling jets, i.e., vaporization-induced choking and expansion-induced choking. The former one is mainly ascribed to the vapor formation in the orifice which reduces the local speed of sound, while the latter one is due to the expansion of under-expanded two-phase flow and the resultant flow acceleration.

42 ENGINEERING↗
DOE OSTI2023

The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits

Improving the performance of molecular qubits is a fundamental milestone towards unleashing the power of molecular magnetism in the second quantum revolution. Taming spin relaxation and decoherence due to vibrations is crucial to reach this milestone, but this is hindered by our lack of understanding on the nature of vibrations and their coupling to spins. Here we propose a synergistic approach to study a prototypical molecular qubit. It combines inelastic X-ray scattering to measure phonon dispersions along the main symmetry directions of the crystal and spin dynamics simulations based on DFT. We show that the canonical Debye picture of lattice dynamics breaks down and that intra-molecular vibrations with very-low energies of 1-2 meV are largely responsible for spin relaxation up to ambient temperature. We identify the origin of these modes, thus providing a rationale for improving spin coherence. The power and flexibility of our approach open new avenues for the investigation of magnetic molecules with the potential of removing roadblocks toward their use in quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Relaxation oscillations in a bipolarised Nd : YAG laser with a Fabry – Perot cavity

Based on the model of a bipolarised laser, which takes into account real orientations of absorbing and emitting dipoles of active centres in the unit cell of an Nd : YAG single crystal, we have shown that the appearance of low-frequency relaxation oscillations requires the participation of both competing pump channels through linearly and circularly polarised dipole transitions. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Soft interface instability and gas flow channeling in low-permeability deformable media

Understanding gas percolation through a clay layer or a shale formation is of great importance for the development of a geologic repository for nuclear waste disposal, a subsurface system for gas storage, and an engineering approach for hydrocarbon extraction from unconventional reservoirs. Gas injection experiments have revealed complex dynamic behaviours of gas percolation through water saturated compacted bentonite, characterized by a high breakthrough pressure, rapid breakthrough, a pressure/stress decay after the breakthrough, a relatively high migration rate, high-frequency periodic/nonperiodic variations in flow rate, stepwise rate reductions during relaxation, and low gas saturation over the whole process, all indicating channelling nature of the processes. Using linear stability analyses, we show that this channelling can autonomously emerge from the instability of the deformable interface between the injected gas and the compacted bentonite matrix driven by local stress concentration, pore dilation, and hydrologic gradient. Channel patterns formed would possess a fractal geometry. We further show that, once a percolating channel is established, the gas injected would percolate through the channel in a chain of gas bubbles, also due to the interface instability, resulting in periodic/chaotic variations in gas flow rate. Our work provides a unified explanation for key features observed for gas percolation in low-permeability deformable media. The work also suggests a possibility of designing an engineered barrier system for a nuclear waste repository that can have controllable gas release while limit water transport.

Bentonite↗
DOE OSTI2023

Current-induced switching of thin film α - Fe 2 O 3 devices imaged using a scanning single-spin microscope

Electrical switching of Néel order in an antiferromagnetic insulator is desirable as a basis for memory applications. Unlike electrically driven switching of ferromagnetic order via spin-orbit torques, electrical switching of antiferromagnetic order remains poorly understood. Here we investigate the low-field magnetic properties of 30-nm-thick, c-axis-oriented α-Fe 2 ⁢O 3 Hall devices using a diamond nitrogen-vacancy center scanning microscope. Using the canted moment of α-Fe 2⁢ O 3 as a magnetic handle on its Néel vector, we apply a saturating in-plane magnetic field to create a known initial state before letting the state relax in low field for magnetic imaging. Here, we repeat this procedure for different in-plane orientations of the initialization field. We find that the magnetic field images are characterized by stronger magnetic textures for fields along [$\overline{11}$20] and 11$\overline{2}$0, suggesting that despite the expected 3-fold magnetocrystalline anisotropy, our α-Fe 2 ⁢O 3 thin films have an overall in-plane uniaxial anisotropy. We also study current-induced switching of the magnetic order in α-Fe 2 ⁢O 3 . We find that the fraction of the device that switches depends on the current pulse duration, amplitude, and direction relative to the initialization field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stochastic Inflation at NNLO

Stochastic Inflation is an important framework for understanding the physics of de Sitter space and the phenomenology of inflation. In the leading approximation, this approach results in a Fokker-Planck equation that calculates the probability distribution for a light scalar field as a function of time. Despite its successes, the quantum field theoretic origins and the range of validity for this equation have remained elusive, and establishing a formalism to systematically incorporate higher order effects has been an area of active study. In this paper, we calculate the next-to-next-to-leading order (NNLO) corrections to Stochastic Inflation using Soft de Sitter Effective Theory (SdSET). In this effective description, Stochastic Inflation manifests as the renormalization group evolution of composite operators. The leading impact of non-Gaussian quantum fluctuations appears at NNLO, which is presented here for the first time; we derive the coefficient of this term from a two-loop anomalous dimension calculation within SdSET. We solve the resulting equation to determine the NNLO equilibrium distribution and the low-lying relaxation eigenvalues. In the process, we must match the UV theory onto SdSET at one-loop order, which provides a non-trivial confirmation that the separation into Wilson-coefficient corrections and contributions to initial conditions persists beyond tree level. Furthermore, these results illustrate how the naive factorization of time and momentum integrals in SdSET no longer holds in the presence of logarithmic divergences. It is these effects that ultimately give rise to the renormalization group flow that yields Stochastic Inflation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Slow magnetic relaxation in a europium(II) complex

Single-ion anisotropy is vital for the observation of Single-Molecule Magnet (SMM) properties (i.e., a slow dynamics of the magnetization) in lanthanide-based systems. In the case of europium, the occurrence of this phenomenon has been inhibited by the spin and orbital quantum numbers that give way to J = 0 in the trivalent state and the half-filled population of the 4f orbitals in the divalent state. Herein, by optimizing the local crystal field of a quasi-linear bis(silylamido) Eu II complex, the [Eu II (N{SiMePh 2 } 2 ) 2 ] SMM is described, providing an example of a europium complex exhibiting slow relaxation of its magnetization. This behavior is dominated by a thermally activated (Orbach-like) mechanism, with an effective energy barrier of approximately 8 K, determined by bulk magnetometry and electron paramagnetic resonance. Ab initio calculations confirm second-order spin-orbit coupling effects lead to non-negligible axial magnetic anisotropy, splitting the ground state multiplet into four Kramers doublets, thereby allowing for the observation of an Orbach-like relaxation at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Genetic control of photoprotection and photosystem II operating efficiency in plants

Summary Photoprotection against excess light via nonphotochemical quenching (NPQ) is indispensable for plant survival. However, slow NPQ relaxation under low light conditions can decrease yield of field‐grown crops up to 40%. Using semi‐high‐throughput assay, we quantified the kinetics of NPQ and photosystem II operating efficiency (ΦPSII) in a replicated field trial of more than 700 maize ( Zea mays ) genotypes across 2 yr. Parametrized kinetics data were used to conduct genome‐wide association studies. For six candidate genes involved in NPQ and ΦPSII kinetics in maize the loss of function alleles of orthologous genes in Arabidopsis ( Arabidopsis thaliana ) were characterized: two thioredoxin genes, and genes encoding a transporter in the chloroplast envelope, an initiator of chloroplast movement, a putative regulator of cell elongation and stomatal patterning, and a protein involved in plant energy homeostasis. Since maize and Arabidopsis are distantly related, we propose that genes involved in photoprotection and PSII function are conserved across vascular plants. The genes and naturally occurring functional alleles identified here considerably expand the toolbox to achieving a sustainable increase in crop productivity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Nonphotochemical quenching kinetics GWAS in sorghum identifies genes that may play conserved roles in maize and Arabidopsis thaliana photoprotection

SUMMARY Photosynthetic organisms must cope with rapid fluctuations in light intensity. Nonphotochemical quenching (NPQ) enables the dissipation of excess light energy as heat under high light conditions, whereas its relaxation under low light maximizes photosynthetic productivity. We quantified variation in NPQ kinetics across a large sorghum ( Sorghum bicolor ) association panel in four environments, uncovering significant genetic control for NPQ. A genome‐wide association study (GWAS) confidently identified three unique regions in the sorghum genome associated with NPQ and suggestive associations in an additional 61 regions. We detected strong signals from the sorghum ortholog of Arabidopsis thaliana Suppressor Of Variegation 3 ( SVR3 ) involved in plastid–nucleus signaling. By integrating GWAS results for NPQ across maize ( Zea mays ) and sorghum‐association panels, we identified a second gene, Non‐yellowing 1 ( NYE1 ), originally studied by Gregor Mendel in pea ( Pisum sativum ) and involved in the degradation of photosynthetic pigments in light‐harvesting complexes. Analysis of nye1 insertion alleles in A. thaliana confirmed the effect of this gene on NPQ kinetics in eudicots. We extended our comparative genomics GWAS framework across the entire maize and sorghum genomes, identifying four additional loci involved in NPQ kinetics. These results provide a baseline for increasing the accuracy and speed of candidate gene identification for GWAS in species with high linkage disequilibrium.

Plant Sciences↗
NASA NTRS1975

Lamination residual stresses in fiber composites

An experimental investigation was conducted to determine the magnitude of lamination residual stresses in angle-ply composites and to evaluate their effects on composite structural integrity. The materials investigated were boron/epoxy, boron/polyimide, graphite/low modulus epoxy, graphite/high modulus epoxy, graphite/polyimide and s-glass/epoxy. These materials were fully characterized. Static properties of laminates were also determined. Experimental techniques using embedded strain gages were developed and used to measure residual strains during curing. The extent of relaxation of lamination residual stresses was investigated. It was concluded that the degree of such relaxation is low. The behavior of angle-ply laminates subjected to thermal cycling, tensile load cycling, and combined thermal cycling with tensile load was investigated. In most cases these cycling programs did not have any measurable influence on residual strength and stiffness of the laminates. In the tensile load cycling tests, the graphite/polyimide shows the highest endurance with 10 million cycle runouts at loads up to 90 percent of the static strength.

Daniel, I. M.↗
NASA NTRS1990

Relaxation processes in a turbulent compressible magnetofluid

The compressible extensions of time asymptotic relaxation states of incompressible two-dimensional magnetohydrodynamic turbulence are studied. A polytropic equation of state is used with viscous and resistive dissipation. The incompressible case is known to allow three distinct time asymptotic types of behavior: magnetic energy dominated relaxation, kinetic energy dominated relaxation, and cross helicity dominated relaxation. At low Mach numbers the incompressible scenario is reproducible from the compressible simulations, and compressibility plays only a secondary role. At moderate, but still subsonic, Mach numbers the distinct incompressible processes are still recognizable, but strong compressibility features dominate the high-wave-number regime of several simulations. In particular, the magnetic and kinetic energy dominated simulations display regions of strong acoustic turbulence near the dissipation scale.

Ghosh, S.↗