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DOE OSTI2025

Exciton thermalization dynamics in monolayer MoS2: A first-principles Boltzmann equation study

Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such processes experimentally, especially on systems such as monolayer transition metal dichalcogenides, where various low-energy excitations pathways can compete for exciton thermalization. Here, we study exciton dynamics due to exciton-phonon scattering in monolayer MoS2 from a first-principles, interacting Green's function approach, to obtain the relaxation and thermalization of low-energy excitons following different initial excitations at different temperatures. We find that the thermalization occurs on a picosecond time scale at 300 K but can increase by an order of magnitude at 100 K. The long total thermalization time, owing to the nature of its excitonic band structure, is dominated by slow spin-flip scattering processes in monolayer MoS2. In contrast, thermalization of excitons in individual spin-aligned and spin-anti-aligned channels can be achieved within a few hundred fs when exciting higher-energy excitons. We further simulate the intensity spectrum of time-resolved angle-resolved photoemission spectroscopy experiments and anticipate that such calculations may serve as a map to correlate spectroscopic signatures with microscopic exciton dynamics.

Chan, Yang-hao↗

DOE OSTI2022

High-Gradient Wien Spin Rotators at Jefferson Lab

Nuclear physics experiments performed in the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Laboratory (JLab) require spin manipulation of electron beams. Two Wien spin rotators in the injector keV region are essential at CEBAF to establish longitudinal polarization at the end station target, and to flip the polarization direction by ? rad to rule out false asymmetries. In a Wien filter, the homogeneous and independent electric and magnetic fields, along with the velocity vectors of the electrons that traverse it, form a mutually orthogonal system. The magnitude of the electrostatic field, established by biasing two highly-polished electrodes, defines the desired spin angle at the target yet deviates the beam trajectory due to the Lorentz force. The beam trajectory in the Wien is then re-established by adjusting the magnetic field, induced by an electromagnet encasing the device vacuum chamber. This contribution describes the evolution design and high voltage testing of Wien filters for spin manipulation at increased beam energies in the keV injector region, required by high precision parity violation experiments like MOLLER.

Palacios Serrano, G. G.↗

DOE OSTI2022

High-Gradient Wien Spin Rotators at Jefferson Lab

Palacios Serrano, G. G.↗

NASA NTRS1991

On the 'flip-flop' instability of Bondi-Hoyle accretion flows

A simple physical interpretation is advanced by means of an analysis of the shock cone in the accretion flows past a compact object and with an examination of the accretion-line stability analyses. The stability of the conical shock is examined against small angular deflections with attention given to several simplifying assumptions. A line instability is identified in the Bondi-Hoyle accretion flows that leads to the formation of a large opening-angle shock. When the opening angle becomes large the instability becomes irregular oscillation. The analytical methodology is compared to previous numerical configurations that demonstrate different shock morphologies. The Bondi-Hoyle accretion onto a compact object is concluded to generate a range of nonlinear instabilities in both homogeneous and inhomogeneous cases with a quasiperiodic oscillation in the linear regime.

Livio, Mario↗

NASA NTRS1985

Thermal-capillary model for Czochralski growth of semiconductor materials

The success of efficiently calculating the temperature field, crystal radius, melt mensicus, and melt/solid interface in the Czochralski crystal growth system by full finite-element solution of the government thermal-capillary model is demonstrated. The model predicts realistic response to changes in pull rate, melt volume, and the thermal field. The experimentally observed phenomena of interface flipping, bumping, and the difficulty maintaining steady-state growth as the melt depth decreases are explained by model results. These calculations will form the basis for the first quantitative picture of Cz crystal growth. The accurate depiction of the melt meniscus is important in calculating the crystal radius and solidification interface. The sensitivity of the results to the equilibrium growth angle place doubt on less sophisticated attempts to model the process without inclusion of the meniscus. Quantitative comparison with experiments should be possible once more representation of the radiation and view factors in the thermal system and the crucible are included. Extensions of the model in these directions are underway.

Derby, J. J.↗

NASA NTRS1980

Crash tests of four identical high-wing single-engine airplanes

Four identical four place, high wing, single engine airplane specimens with nominal masses of 1043 kg were crash tested at the Langley Impact Dynamics Research Facility under controlled free flight conditions. These tests were conducted with nominal velocities of 25 m/sec along the flight path angles, ground contact pitch angles, and roll angles. Three of the airplane specimens were crashed on a concrete surface; one was crashed on soil. Crash tests revealed that on a hard landing, the main landing gear absorbed about twice the energy for which the gear was designed but sprang back, tending to tip the airplane up to its nose. On concrete surfaces, the airplane impacted and remained in the impact attitude. On soil, the airplane flipped over on its back. The crash impact on the nose of the airplane, whether on soil or concrete, caused massive structural crushing of the forward fuselage. The liveable volume was maintained in both the hard landing and the nose down specimens but was not maintained in the roll impact and nose down on soil specimens.

Vaughan, V. L., Jr.↗

DOE OSTI2022

Spin-orbit coupling induced demagnetization in Ni: Ab initio nonadiabatic molecular dynamics perspective

Spin-orbit coupling (SOC), which can induce spin flip during the relaxation of photoexcited charge carrier, plays a crucial role in spin dynamics. Here in this work, we have used time-domain ab initio nonadiabatic molecular dynamics (NAMD) method to study the SOC induced ultrafast demagnetization in Ni at 300K. The spin-diabatic representation using spin-polarized Kohn-Sham (KS) basis sets and spin-adiabatic representation using spinor basis sets have been applied, and both of them achieve demagnetization in Ni with a timescale around 100fs. The spin-diabatic representation suggests a picture that the electron-phonon coupling (EPC) provides direct energy relaxation channel among the same-spin states, while the SOC can induce spin flip. After photoexcitation, it is found the spin-minority electrons relax to the same-spin states rather than the opposite-spin states, since EPC is larger than SOC by one order of magnitude. By contrast, for the spin-majority electrons, spin flip occurs since there are no empty same-spin states as electron acceptor above the Fermi level. The different relaxation pathways for spin-majority and spin-minority electrons induce the demagnetization. The spin-adiabatic representation provides an Elliott-Yafet spin-phonon scattering picture. The SOC induced reduction of magnetic moment in Ni may induce magnon to drive further demagnetization. The ab initio NAMD simulation provides a critical angle to understand how the SOC and EPC affect demagnetization process in Ni.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Adjusting a Full Body Model to Mitigate Inverse Kinematics Artifacts in Opensim

BACKGROUND: In support of Vibration Isolation and Stabilization (VIS) system development for Human Health Countermeasures (HHC) exercise systems in space, such as the European Enhanced Exploration Exercise Device (E4D) [1], dynamic quantities required to model the response of a proposed VIS while considering the effect of VIS motion on the forces between the human and VIS platform were obtained using motion capture data [2]. On occasion, large-amplitude oscillatory spikes were found in the subject’s linear and angular momentum derivatives, affecting analyses that depend on forces and moments derived from motion capture. The purpose of this investigation was to identify causes of these artifacts and techniques for their resolution. METHODS AND RESULTS: To obtain the required human dynamic quantities to drive the VIS simulation, motion capture data was collected containing recorded trajectories of passive retroreflective markers on body landmarks of an exercising subject. Since the full body Rajagopal model [3] was originally used to enhance gait analysis, upper body joints did not require large Ranges of Motion (ROM). We thus modified the Rajagopal model [4, 5] to allow it to be used for upper body intensive exercises like those common to the E4D. OpenSim Inverse Kinematics (IK) [6] was performed using these scaled subject models to generate the joint angles throughout the exercise while minimizing marker error. At times, the arms were observed to ‘snap’ from one configuration to another, causing spike artifacts. Following IK, a custom OpenSim plugin [7] was used to determine the required dynamic quantities including the rates of change of the linear and angular momenta of the human. Since motion capture is recorded at a larger time step than required by the VIS simulation, the human center of mass location was fit with splines and a second derivative taken to obtain the momentum derivative, allowing the VIS simulation to maintain conservation of momentum when appropriate. In a few cases during this stage, artifacts much larger than the expected noise of the second derivatives were introduced. Investigation of cases containing artifacts revealed several modifications that could be made to the OpenSim model to improve IK results. Since OpenSim models use Euler angles and rotation sequences, ‘gimbal lock’ would be encountered in the arms when raised 90 degrees to the side (e.g., T-pose, some hang clean exercise, etc.). This was resolved by reorienting the horizontal axes at the shoulder joint by 45 degrees, placing ‘gimbal lock’ outside common arm ROM, with the arm ROMs adjusted following this change. Elbow and wrist ROMs could also be adjusted to allow realistic motion while at the same time limiting the likelihood of unrealistic orientations. On occasion, the arms flipped backwards when raised above the head. This was prevented by using medial elbow markers in scaling and IK. When medial markers were not available, the acromial joint location in the unscaled model was shifted before model scaling to better align the arm with available markers. Lastly, artifacts which became apparent after taking the second derivatives of spline-fit data were found to occur in cases when the pelvis rotation limit prevented the full range of motion of an exercise. These issues were resolved by unclamping the pelvis rotation limit. Through this investigation, an understanding of conditions leading to IK artifacts was acquired allowing the automation of artifact detection. These artifact detection and mitigation techniques can be applied toward modeling of upper body motions in aerospace and other fields for improved IK results.

C A Bell↗

DOE OSTI2024

Ligand‐induced CaMKIIα hub Trp403 flip, hub domain stacking, and modulation of kinase activity

Abstract γ‐Hydroxybutyric acid (GHB) analogs are small molecules that bind competitively to a specific cavity in the oligomeric CaMKIIα hub domain. Binding affects conformation and stability of the hub domain, which may explain the neuroprotective action of some of these compounds. Here, we describe molecular details of interaction of the larger‐type GHB analog 2‐(6‐(4‐chlorophenyl)imidazo[1,2‐b]pyridazine‐2‐yl)acetic acid (PIPA). Like smaller‐type analogs, PIPA binding to the CaMKIIα hub domain promoted thermal stability. PIPA additionally modulated CaMKIIα activity under sub‐maximal CaM concentrations and ultimately led to reduced substrate phosphorylation. A high‐resolution X‐ray crystal structure of a stabilized CaMKIIα (6x mutant) hub construct revealed details of the binding mode of PIPA, which involved outward placement of tryptophan 403 (Trp403), a central residue in a flexible loop close to the upper hub cavity. Small‐angle X‐ray scattering (SAXS) solution structures and mass photometry of the CaMKIIα wild‐type hub domain in the presence of PIPA revealed a high degree of ordered self‐association (stacks of CaMKIIα hub domains). This stacking neither occurred with the smaller compound 3‐hydroxycyclopent‐1‐enecarboxylic acid (HOCPCA), nor when Trp403 was replaced with leucine (W403L). Additionally, CaMKIIα W403L hub was stabilized to a larger extent by PIPA compared to CaMKIIα hub wild type, indicating that loop flexibility is important for holoenzyme stability. Thus, we propose that ligand‐induced outward placement of Trp403 by PIPA, which promotes an unforeseen mechanism of hub domain stacking, may be involved in the observed reduction in CaMKIIα kinase activity. Altogether, this sheds new light on allosteric regulation of CaMKIIα activity via the hub domain.

Biochemistry & Molecular Biology↗

NASA NTRS2003

Structural Basis for "Flip-Flop" Action of Human Pyruvate Dehydrogenase

The derivative of vitamin B1, thiamin pyrophosphate is a cofactor of pyruvate dehydrogenase, a component enzyme of the mitochondrial pyruvate dehydrogenase multienzyme complex that plays a major role in directing energy metabolism in the cell. This cofactor is used to cleave the C(sup alpha)-C(=O) bond of pyruvate followed by reductive acetyl transfer to lipoyl-dihydrolipoamide acetyltransferase. In alpha(sub 2)beta(sub 2)-tetrameric human pyruvate dehydrogenase, there are two cofactor binding sites, each of them being a center of independently conducted, although highly coordinated enzymatic reactions. The dynamic nonequivalence of two, otherwise chemically equivalent, catalytic sites can now be understood based on the recently determined crystal structure of the holo-form of human pyruvate dehydrogenase at 1.95A resolution. The structure of pyruvate dehydrogenase was determined using a combination of MAD phasing and molecular replacement followed by rounds of torsion-angles molecular-dynamics simulated-annealing refinement. The final pyruvate dehydrogenase structure included coordinates for all protein amino acids two cofactor molecules, two magnesium and two potassium ions, and 742 water molecules. The structure was refined to R = 0.202 and R(sub free) = 0.244. Our structural analysis of the enzyme folding and domain assembly identified a simple mechanism of this protein motion required for the conduct of catalytic action.

Ciszak, Ewa↗

NASA NTRS1999

K-Band Phased Array Developed for Low- Earth-Orbit Satellite Communications

Future rapid deployment of low- and medium-Earth-orbit satellite constellations that will offer various narrow- to wide-band wireless communications services will require phased-array antennas that feature wide-angle and superagile electronic steering of one or more antenna beams. Antennas, which employ monolithic microwave integrated circuits (MMIC), are perfectly suited for this application. Under a cooperative agreement, an MMIC-based, K-band phased-array antenna is being developed with 50/50 cost sharing by the NASA Lewis Research Center and Raytheon Systems Company. The transmitting array, which will operate at 19 gigahertz (GHz), is a state-of-the-art design that features dual, independent, electronically steerable beam operation ( 42 ), a stand-alone thermal management, and a high-density tile architecture. This array can transmit 622 megabits per second (Mbps) in each beam from Earth orbit to small Earth terminals. The weight of the total array package is expected to be less than 8 lb. The tile integration technology (flip chip MMIC tile) chosen for this project represents a major advancement in phased-array engineering and holds much promise for reducing manufacturing costs.

Anzic, Godfrey↗

DOE OSTI2025

Tuning the electronic properties of MgB 2 by substitution with Mn and C

We use high-resolution angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic band structure of the superconductors Mg 0.995 Mn 0.005 B 2 and Mg(B 0.98 C 0.02 ) 2 , in comparison with pristine MgB 2 . Our experimental findings reveal modest changes in the size of the Fermi surface sheets following manganese or carbon substitution, with the most pronounced effect observed in the outermost σ band. Additionally, the dispersion kink, indicative of strong renormalization due to the interaction between conduction electrons and phonon modes near −0.065 eV, remains unaffected by chemical substitution. Given that the superconducting transition temperature decreases significantly more rapidly in Mn-substituted MgB 2 than in C-substituted MgB 2 , our ARPES results strongly suggest that the primary mechanism behind the pronounced T C suppression in Mn–MgB 2 is the disruption of Cooper pairs via Abrikosov–Gorkov spin-flip scattering caused by the local magnetic moments of Mn.

ARPES↗

DOE OSTI2026

Hybridized kagome bands and induced Ti magnetism in RTi3Bi4 (R = Nd, Sm, Gd) kagome metals studied using angle-resolved photoemission spectroscopy and x-ray magnetic circular dichroism

Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of RTi3Bi4 (R = Nd, Sm, Gd). ARPES and DFT demonstrate that the bulk electronic band structure is dominated by the hybridization of the Ti bands, and the weak electron-like pocket at Γ is identified as a surface state. The isotropic XAS profile of the M 4,5-edge of the rare earth is consistent with the presence of R 3+ oxidation state. Using the XMCD sum rules, backed by the atomic multiplet theory calculations, we obtain the spin and orbital magnetic moments. The Ti L2,3-edge XMCD reveals the presence of a small magnetic moment in GdTi3Bi4, presumably driven by the proximity of the Ti kagome layers to the zigzag chains of Gd, while the total magnetic moment of Gd is shared by the f and d electrons. Our combined XMCD, ARPES and DFT study brings an important piece of information to understand the spin flip transitions and anomalous Hall effect observed in the RTi3Bi4 kagome metals.

Lim, C.↗