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At least 145 records · Page 8

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DOE OSTI2025

Symmetry-protected electronic metastability in an optically driven cuprate ladder

Optically excited quantum materials exhibit non-equilibrium states with remarkable emergent properties, but these phenomena are usually transient, decaying on picosecond timescales and limiting practical applications. Advancing the design and control of non-equilibrium phases requires the development of targeted strategies to achieve long-lived, metastable phases. Here, in this study, we report the discovery of symmetry-protected electronic metastability in the model cuprate ladder Sr 14 Cu 24 O 41 . Using femtosecond resonant X-ray scattering and spectroscopy, we show that this metastability is driven by a transfer of holes from chain-like charge reservoirs into the ladders. This ultrafast charge redistribution arises from the optical dressing and activation of a hopping pathway that is forbidden by symmetry at equilibrium. Relaxation back to the ground state is, hence, suppressed after the pump coherence dissipates. Our findings highlight how dressing materials with electromagnetic fields can dynamically activate terms in the electronic Hamiltonian, and provide a rational design strategy for non-equilibrium phases of matter.

36 MATERIALS SCIENCE↗

NASA NTRS1999

In Vivo Noninvasive Analysis of Human Forearm Muscle Function and Fatigue: Applications to EVA Operations and Training Maneuvers

Forearm muscle fatigue is one of the major limiting factors affecting endurance during performance of deep-space extravehicular activity (EVA) by crew members. Magnetic resonance (MR) provides in vivo noninvasive analysis of tissue level metabolism and fluid exchange dynamics in exercised forearm muscles through the monitoring of proton magnetic resonance imaging (MRI) and phosphorus magnetic resonance spectroscopy (P-31-MRS) parameter variations. Using a space glove box and EVA simulation protocols, we conducted a preliminary MRS/MRI study in a small group of human test subjects during submaximal exercise and recovery and following exhaustive exercise. In assessing simulated EVA-related muscle fatigue and function, this pilot study revealed substantial changes in the MR image longitudinal relaxation times (T2) as an indicator of specific muscle activation and proton flux as well as changes in spectral phosphocreatine-to-phosphate (PCr/Pi) levels as a function of tissue bioenergetic potential.

Fotedar, L. K.↗

DOE OSTI2024

A static quantum embedding scheme based on coupled cluster theory

Here, we develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Chromium enhances the mechanical performance of 3d transition metal high entropy alloys

A comprehensive examination of the compositional effects on the deformation behavior of high entropy alloys (HEAs) was conducted through nanoindentation, indentation creep, and stress relaxation experiments at ambient temperature. The alloys investigated included NiCoFe, NiCoCr, NiCoCrFe, and NiCoCrFeMn, all of which underwent identical thermomechanical processing. From the experimental results, NiCoCr exhibited the highest maximum shear stress for dislocation nucleation (13 GPa) and nanoindentation hardness (3.8 GPa) among the alloys tested. It also showed the lowest stress sensitivity (0.02) and activation volume (3–4 b 3 ) under creep and stress relaxation conditions, indicative of its superior plastic flow properties. Density functional theory (DFT) calculations further revealed an uneven charge density and larger bonding-length variation in NiCoCr due to the presence of Cr, which increased lattice distortion, impeding dislocation movement. Furthermore, in this study, post-deformation microscopy using transmission electron microscopy (TEM) revealed a high density of stacking faults and twins in NiCoCr that effectively enhanced its creep strength. The results highlight the significance of specific elemental effects, particularly from Cr in this study, over configurational entropy effect (i.e., compositional complexity) in governing the deformation microstructure and mechanical properties of HEAs. Finally, these insights will be instrumental for the design and optimization of advanced alloys for load-bearing applications.

36 - MATERIALS SCIENCE↗

NASA NTRS1979

Systems implications of active controls

Control configured vehicle design and system considerations are outlined and representative applications of active control for fighter and transport aircraft are summarized. Specific examples include relaxed static stability and angle of attack limiting on the F-16, envelope limiting and ride smoothing on the F-8, maneuver load and control and relaxed static stability on the L-1011, load alleviation for the C-5, and B-1 ride control. Principal features, problem areas, and mechanization trends for these and projected future active control applications are outlined.

Kurzhals, P. R.↗

DOE OSTI2023

Optical Control of Dopamine D2-like Receptors with Cell-Specific Fast-Relaxing Photoswitches

Dopamine D2-like receptors (D2R, D3R, and D4R) control diverse physiological and behavioral functions and are important targets for the treatment of a variety of neuropsychiatric disorders. Their complex distribution and activation kinetics in the brain make it difficult to target specific receptor populations with sufficient precision. We describe a new toolkit of light-activatable, fast-relaxing, covalently taggable chemical photoswitches that fully activate, partially activate, or block D2-like receptors. This technology combines the spatiotemporal precision of a photoswitchable ligand (P) with cell type and spatial specificity of a genetically encoded membrane anchoring protein (M) to which the P tethers. These tools set the stage for targeting endogenous D2-like receptor signaling with molecular, cellular, and spatiotemporal precision using only one wavelength of light.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

In-situ observation of pre-, co- and post-seismic shear slip at 1.5 km depth

Understanding the initiation and arrest of earthquakes is one of the long-standing challenges of seismology. Here we report on direct observations of borehole displacement by a meter-sized shear rupture induced by pressurization of metamorphic rock at 1.5 km depth. We observed the acceleration of sliding, followed by fast co-seismic slip and transient afterslip. Total displacements were about 7, 5.5 and 9.5 micrometers, respectively for the observed pre-slip, co-seismic slip and afterslip. The observed pre-slip lasted about 0.4 seconds. Co-seismic slip was recorded by the 1 kHz displacement recording and a 12-component array of 3-C accelerometers sampled at 100 kHz. The observed afterslip is consistent with analytical models of arrest in a velocity-strengthening region and subsequent stress relaxation. < p >The observed slip vector agrees with the activation of a bedding plane within the phyllite, which is corroborated by relocated seismic events that were observed during the later stages of the injection experiment.

Schoenball, Martin↗

DOE OSTI2022

Tunable angle-dependent electrochemistry at twisted bilayer graphene with moiré flat bands

Tailoring electron transfer dynamics across solid–liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a small azimuthal misorientation to produce moiré superlattices enables the controlled engineering of electronic band structures and the formation of extremely flat electronic bands. Here, we report a strong twist-angle dependence of heterogeneous charge transfer kinetics at twisted bilayer graphene electrodes with the greatest enhancement observed near the ‘magic angle’ (~1.1°). Furthermore, this effect is driven by the angle-dependent tuning of moiré-derived flat bands that modulate electron transfer processes with the solution-phase redox couple. Combined experimental and computational analysis reveals that the variation in electrochemical activity with moiré angle is controlled by a structural relaxation of the moiré superlattice at twist angles of <2°, and ‘topological defect’ AA stacking regions, where flat bands are localized, produce a large anomalous local electrochemical enhancement that cannot be accounted for by the elevated local density of states alone.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Big bang nucleosynthesis constraints on sterile neutrino and lepton asymmetry of the Universe

We consider the cosmological effects of sterile neutrinos with the masses of 150–450 MeV. The decay of sterile neutrinos changes the thermal history of the Universe and affects the energy density of radiation at the recombination and the big bang nucleosynthesis (BBN) results. We derive severe constraints on the parameters of sterile neutrinos from the primordial abundances of helium-4 and deuterium. We also find that in a particular model the constraints can be considerably relaxed by assuming a large lepton asymmetry in the active neutrinos. In this case, the consistent parameters result in N eff ≃ 3.2–3.4 and can alleviate the Hubble tension.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1979

The dielectric properties of soil-water mixtures at microwave frequencies

Recent measurements on the dielectric constants of soil-water mixtures show the existence of two frequency regions in which the dielectric behavior of these mixtures was quite different. At the frequencies of 1.4 GHz to 5 GHz, there were strong evidences that the variations of the dielectric (epsilon) with water content (W) depended on soil type. While the real part of epsilon for sandy soils rose rapidly with the increase in W, epsilon for the high-clay content soils rose only slowly with W. As a consequence, epsilon was generally higher for the sandy soils than for the high-clay content soils at a given W. On the other hand, most of the measurements at frequencies 1 GHz indicated the increase of epsilon with W independent of soil types. At a given W, epsilon' (sandy soil) approximately equals epsilon (high-clay content soil) within the precision of the measurements. These observational features can be satisfactorily interpreted in terms of a simple dielectric relaxation model, with an appropriate choice of the mean relaxation frequency f(m) and the range of the activation energy (beta). It was found that smaller f(m) and larger beta were required for the high-clay content soils than the sandy soils in order to be consistent with the measured data.

Wang, J. R.↗

NASA NTRS1984

Demonstration of relaxed static stability on a commercial transport

Increasing jet aircraft fuel costs from 25 percent to nearly 60 percent of the aircraft direct operating costs have led to a heavy emphasis on the development of transport aircraft with significantly improved aerodynamic performance. The application of the concept of relaxed static stability (RSS) and the utilization of an active control stability augmentation system make it possible to design an aircraft with reduced aerodynamic trim drag due to a farther-aft cg balance. Reduced aerodynamic parasite drag and lower structural weight due to a smaller horizontal tail surface can also be obtained. The application of RSS has been studied under a NASA-sponsored program to determine ways of improving the energy efficiency in current and future transport aircraft. Attention is given to a near-term pitch active control system, an advanced pitch active control system, and an operational overview.

Rising, J. J.↗

NASA NTRS1977

Recent advances in aerodynamic energy concept for flutter suppression and gust alleviation using active controls

Control laws are derived, by using realizable transfer functions, which permit relaxation of the stability requirements of the aerodynamic energy concept. The resulting aerodynamic eigenvalues indicate that both the trailing edge and the leading edge-trailing edge control systems can be made more effective. These control laws permit the introduction of aerodynamic damping and stiffness terms in accordance with the requirements of any specific system. Flutter suppression and gust alleviation problems can now be treated by either a trailing edge control system or by a leading edge-trailing edge control system by using the aerodynamic energy concept. Results are applicable to a wide class of aircraft operating at subsonic Mach numbers.

Nissim, E.↗

DOE OSTI2021

Relaxed Multibang Regularization for the Combinatorial Integral Approximation

Multibang regularization and combinatorial integral approximation decompositions are two actively researched techniques for integer optimal control. In this work, we consider a class of polyhedral functions that arise particularly as convex lower envelopes of multibang regularizers and show that they have beneficial properties with respect to regularization of relaxations of integer optimal control problems. We extend the algorithmic framework of the combinatorial integral approximation such that a subsequence of the computed discrete-valued controls converges to the infimum of the regularized integer control problem.

97 MATHEMATICS AND COMPUTING↗

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 OSTI2022

Thermal and concentration effects on 1 H NMR relaxation of Gd 3+ -aqua using MD simulations and measurements

We report gadolinium-based contrast agents are key in clinical MRI for enhancing the longitudinal NMR relativity (r 1 ) of hydrogen nuclei ( 1 H) in water and improving the contrast among different tissues. The importance of MRI in clinical practice cannot be gainsaid, yet the interpretation of MRI relies on models with severe assumptions, reflecting a poor understanding of the molecular-scale relaxation processes. In a step towards building a clearer understanding of the relaxation processes, here we investigate thermal and concentration effects on r 1 of the Gd 3+ -aqua complex using both semi-classical molecular dynamics (MD) simulations and measurements. We follow the MD simulation approach recently introduced by [Singer et al., Phys. Chem. Chem. Phys., 2021, 23, 20974], in which no NMR relaxation model or free-parameter is assumed to predict r 1 , thereby bringing new insights into the physics of r 1 on a molecular scale. We expand the autocorrelation function G(t) in terms of molecular modes and determine the thermal activation energies of the two largest modes, both of which are consistent with the range of literature values for rotational diffusion. We also determine the activation energies for translational diffusion and low-field electron-spin relaxation, both of which are consistent with the literature. Furthermore, we validate the MD simulations at human body temperature and concentrations of the paramagnetic ion used in clinical MRI, and we quantify the uncertainties in both simulations and measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions

We theoretically study thermally activated “in cage” elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. The analysis is based on a microscopic theory formulated at the particle trajectory level built on the dynamic free energy concept and an explicit treatment of how attractive forces control the formation and lifetime of physical bonds. Mean time scales for bond breaking, the early stage of cage escape, and non-Fickian displacement by a fixed amount are analyzed in the repulsive glass, bonded repulsive (attractive) glass, fluid, and dense gel regimes. The theory predicts a strong length-scale-dependent growth of these time scales with attractive force strength at fixed packing fraction, a much weaker slowing down with density at fixed attraction strength, and a strong decoupling of the shorter bond breaking time with the other two time scales that are controlled mainly by perturbed steric caging. All results are in good accord with simulations, and additional testable predictions are made. In conclusion, the classic statistical mechanical projection approximation of replacing all bare attractive and repulsive forces with a single effective force determined by pair structure incurs major errors for describing processes associated with thermally activated escape from transiently localized states.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Coronae of Mnemosyne Regio - Morphology and origin

The Mnemosine Regio area of Venus contains seven of the circular-to-elliptical structures, characterized by an annulus of concentric ridges, that are known as 'coronae'. Several corona-origin models are presently considered, and it is found that the processes associated with diapirism or hot-spots, and the gravitational relaxation of high topography, are most consistent with the topography and morphology of these coronae. The sequence of the formation and evolution of the coronae proceeds from regional volcanic and tectonic activity, through localized uplift and volcanism, to annulus and trough formation related to gravitational relaxation, and finally local volcanic flooding of the corona, annulus, and trough.

Stofan, Ellen R.↗

DOE OSTI2022

Impact of modifier-rich coatings on the ionic transport of glasses [Poster]

Ionic conduction in silicate glasses is mainly influenced by the nature, concentration, and mobility of the network-modifying (NWM) cations. The electrical conduction in SLS is dominated by the ionic migration of sodium moving from the anode to the cathode. An activation energy for this conduction process was calculated to be 0.82eV and in good agreement with values previously reported. The conduction process associated to the leakage current and relaxation peak in TSDC for HPFS is attributed to conduction between nonbridging oxygen hole centers (NBOHC). It is suggested that ≡Si-OH = ≡Si-O - + H 0 under thermo-electric poling, promoting hole or proton injection from the anode and responsible for the 1.5eV relaxation peak. No previous TSDC data have been found to corroborate this mechanism. The higher activation energy and lower current intensity for the coated HPFS might be attributed to a lower concentration of NBOHC after heat treatment (Si-OH + OH-Si = SiO-Si + H 2 O). This could explain the TSDC signal around room temperature for the coated HPFS. Another possible explanation could be a redox reaction at the anode region dominating the current response.

36 MATERIALS SCIENCE↗