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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Coherent helicity-dependent spin-phonon oscillations in the ferromagnetic van der Waals crystal CrI3

Abstract The discovery of two-dimensional systems hosting intrinsic magnetic order represents a seminal addition to the rich landscape of van der Waals materials. CrI 3 is an archetypal example, where the interdependence of structure and magnetism, along with strong light-matter interactions, provides a new platform to explore the optical control of magnetic and vibrational degrees of freedom at the nanoscale. However, the nature of magneto-structural coupling on its intrinsic ultrafast timescale remains a crucial open question. Here, we probe magnetic and vibrational dynamics in bulk CrI 3 using ultrafast optical spectroscopy, revealing spin-flip scattering-driven demagnetization and strong transient exchange-mediated interactions between lattice vibrations and spin oscillations. The latter yields a coherent spin-coupled phonon mode that is highly sensitive to the driving pulse’s helicity in the magnetically ordered phase. Our results elucidate the nature of ultrafast spin-lattice coupling in CrI 3 and highlight its potential for applications requiring high-speed control of magnetism at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lifetimes of excited states in $^{16}$C as a benchmark for ab initio developments

Lifetimes of higher-lying states ($2_2^+$ and $4_1^+$) in 16 C have been measured, employing the Gammasphere and Microball detector arrays, as key observables to test and refine ab initio calculations based on interactions developed within chiral Effective Field Theory. The presented experimental constraints to these lifetimes of $\tau ({2_2^+}) = [244, 446]\,~\textrm{fs}$ and $\tau ({4_1^+}) = [1.8, 4]\,~\textrm{ps}$, combined with previous results on the lifetime of the $2_1^+$ state of 16 C, provide a rather complete set of key observables to benchmark the theoretical developments. We present No-Core Shell-Model calculations using state-of-the-art chiral 2- (NN) and 3-nucleon (3N) interactions at next-to-next-to-next-to-leading order for both the NN and the 3N contributions and a generalized natural-orbital basis (instead of the conventional harmonic-oscillator single-particle basis) which reproduce, for the first time, the experimental findings remarkably well. The level of agreement of the new calculations as compared to the CD-Bonn meson-exchange NN interaction is notable and presents a critical benchmark for theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Neutron scattering study of magnetic anisotropy in the tetragonal antiferromagnet Bi 2 CuO 4

In this work, we present a comprehensive study of magnon excitations in the tetragonal easy-plane antiferromagnet Bi 2 CuO 4 using inelastic neutron scattering and spin-wave analyses. The nature of low-energy magnons, and hence the anisotropy in this material, has been controversial. We show unambiguously that the low-energy magnon spectrum consists of a gapped and a gapless mode, which we attribute to out-of-plane and in-plane spin fluctuations, respectively. We modeled the observed magnon spectrum using linear spin-wave analysis of a minimal anisotropic spin model motivated by the lattice symmetry. By studying the magnetic field dependence of the (1,0,0) Bragg peak intensity and the in-plane magnon intensity, we observed a spin-flop transition in the ab plane at ~0.4 T, which directly indicates the existence of a small in-plane anisotropy that is classically forbidden. It is only by taking into account magnon zero-point fluctuations beyond the linear spin-wave approximation that we could explain this in-plane anisotropy and its magnitude, the latter of which is deduced from the critical field of the spin-flop transition. The microscopic origins of the observed anisotropic interactions are also discussed. We found that our data are inconsistent with a large Dzyaloshinskii-Moriya interaction, which suggests a potential departure of Bi 2 CuO 4 from the conventional theories of magnetic anisotropy for other cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Cluster Frustration in the Breathing Pyrochlore Magnet LiGaCr 4 S 8

We present a comprehensive neutron scattering study of the breathing pyrochlore magnet LiGaCr 4 S 8 . We observe an unconventional magnetic excitation spectrum with a separation of high and low-energy spin dynamics in the correlated paramagnetic regime above a spin-freezing transition at 12(2) K. By fitting to magnetic diffuse-scattering data, we parameterize the spin Hamiltonian. We find that interactions are ferromagnetic within the large and small tetrahedra of the breathing pyrochlore lattice, but antiferromagnetic further-neighbor interactions are also essential to explain our data, in qualitative agreement with density-functional theory predictions [Ghosh et al., npj Quantum Mater. 4, 63 (2019)]. We explain the origin of geometrical frustration in LiGaCr 4 S 8 in terms of net antiferromagnetic coupling between emergent tetrahedral spin clusters that occupy a face-centered lattice. Furthermore, our results provide insight into the emergence of frustration in the presence of strong further-neighbor couplings, and a blueprint for the determination of magnetic interactions in classical spin liquids.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Probing antiferromagnetic coupling in magnetic insulator/metal heterostructures

Using depth- and element-resolved characterization, we report insights into antiferromagnetic coupling in Y 3 ⁢Fe 5 ⁢O 12 /permalloy (YIG/Py) and Y 3 ⁢Fe 5 ⁢O 12 /Co (YIG/Co) thin-film heterostructures grown on Si/SiO 2 and Gd 3⁢ Ga 5⁢ O 12 substrates. We build on recent work demonstrating antiferromagnetic coupling in polycrystalline YIG/metallic-ferromagnetic systems by characterizing differences in the structural and magnetic properties which depend on the choice of ferromagnet (Py vs Co), seed layer (with and without Pt), and substrate (Si/SiO 2 vs Gd 3 ⁢Ga 5 ⁢O 12 ). These differences in the sample structure manifest as notable changes in interface coupling sign, magnetic reversal mechanisms, magnetic depth profiles, and domain structure. Through a combination of magnetometry, polarized neutron reflectometry, and x-ray photoemission electron microscopy, a comprehensive picture of the magnetic interactions is realized, with lateral- and depth resolution at submicrometer and nanometer scales, respectively. These results confirm that both Co and Py share a preference to align antiparallel to polycrystalline YIG grown on some substrates (Si/SiO 2 and Si/SiO 2 /Pt), while coupling ferromagnetically with highly oriented YIG on (111) Gd 3⁢ Ga 5 ⁢O 12 and (110) Gd 3 ⁢Ga 5⁢ O 12 /Pt substrates. The complex interplay among magnetic interactions at the YIG/ferromagnetic interface has important implications for spintronic and magnonic devices based on this platform.

Exchange interaction↗
DOE OSTI2022

Wavelength conversion for single-photon polarization qubits through continuous-variable quantum teleportation

A quantum internet connects remote quantum processors that need to interact and exchange quantum signals over a long distance through photonic channels. However, these quantum nodes operate at the wavelength ranges unsuitable for long-distance transmission. Therefore, quantum wavelength conversion to telecom bands is crucial for long-distance quantum networks based on optical fiber. Here, we propose wavelength conversion devices for single-photon polarization qubits using continuous-variable quantum teleportation that can efficiently convert qubits between near-infrared (780–795 nm suitable for interacting with atomic quantum nodes) and telecom wavelength (1300–1500 nm suitable for long-distance transmission). The teleportation uses entangled photon fields (i.e., nondegenerate two-mode squeezed state) that can be generated by four-wave mixing in a rubidium atomic gas using a diamond configuration of atomic transitions. The entangled fields can be emitted in two orthogonal polarizations with locked relative phase, making them especially suitable for interfacing with single- photon polarization qubits. Furthermore, our work may pave the way for the realization of long-distance quantum networks.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

METABOLIC: high-throughput profiling of microbial genomes for functional traits, metabolism, biogeochemistry, and community-scale functional networks

Background Advances in microbiome science are being driven in large part due to our ability to study and infer microbial ecology from genomes reconstructed from mixed microbial communities using metagenomics and single-cell genomics. Such omics-based techniques allow us to read genomic blueprints of microorganisms, decipher their functional capacities and activities, and reconstruct their roles in biogeochemical processes. Currently available tools for analyses of genomic data can annotate and depict metabolic functions to some extent; however, no standardized approaches are currently available for the comprehensive characterization of metabolic predictions, metabolite exchanges, microbial interactions, and microbial contributions to biogeochemical cycling. Results We present METABOLIC (METabolic And BiogeOchemistry anaLyses In miCrobes), a scalable software to advance microbial ecology and biogeochemistry studies using genomes at the resolution of individual organisms and/or microbial communities. The genome-scale workflow includes annotation of microbial genomes, motif validation of biochemically validated conserved protein residues, metabolic pathway analyses, and calculation of contributions to individual biogeochemical transformations and cycles. The community-scale workflow supplements genome-scale analyses with determination of genome abundance in the microbiome, potential microbial metabolic handoffs and metabolite exchange, reconstruction of functional networks, and determination of microbial contributions to biogeochemical cycles. METABOLIC can take input genomes from isolates, metagenome-assembled genomes, or single-cell genomes. Results are presented in the form of tables for metabolism and a variety of visualizations including biogeochemical cycling potential, representation of sequential metabolic transformations, community-scale microbial functional networks using a newly defined metric “MW-score” (metabolic weight score), and metabolic Sankey diagrams. METABOLIC takes ~ 3 h with 40 CPU threads to process ~ 100 genomes and corresponding metagenomic reads within which the most compute-demanding part of hmmsearch takes ~ 45 min, while it takes ~ 5 h to complete hmmsearch for ~ 3600 genomes. Tests of accuracy, robustness, and consistency suggest METABOLIC provides better performance compared to other software and online servers. To highlight the utility and versatility of METABOLIC, we demonstrate its capabilities on diverse metagenomic datasets from the marine subsurface, terrestrial subsurface, meadow soil, deep sea, freshwater lakes, wastewater, and the human gut. Conclusion METABOLIC enables the consistent and reproducible study of microbial community ecology and biogeochemistry using a foundation of genome-informed microbial metabolism, and will advance the integration of uncultivated organisms into metabolic and biogeochemical models. METABOLIC is written in Perl and R and is freely available under GPLv3 at https://github.com/AnantharamanLab/METABOLIC.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Embracing disorder in quantum materials design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Exchange-driven intravalley mixing of excitons in monolayer transition metal dichalcogenides

Monolayer transition metal dichalcogenides (TMDCs) are promising two-dimensional (2D) semiconductors for application in optoelectronics. Their optical properties are dominated by two series of photo-excited exciton states—A (XA) and B (XB) 1,2 —that are derived from direct interband transitions near the band extrema. These exciton states have large binding energies and strong optical absorption 3–6 , and form an ideal system to investigate many-body effects in low dimensions. Because spin–orbit coupling causes a large splitting between bands of opposite spins, XA and XB are usually treated as spin-polarized Ising excitons, each arising from interactions within a specific set of states induced by interband transitions between pairs of either spin-up or spin-down bands (TA or TB). Here, by using monolayer MoS 2 as a prototypical system and solving the first-principles Bethe–Salpeter equations, we demonstrate a strong intravalley exchange interaction between TA and TB, indicating that XA and XB are mixed states instead of pure Ising excitons. Using 2D electronic spectroscopy, we observe that an optical excitation of the lower-energy TA induces a population of the higher-energy TB, manifesting the intravalley exchange interaction. This work elucidates the dynamics of exciton formation in monolayer TMDCs, and sheds light on many-body effects in 2D materials.

Guo, Liang↗
DOE OSTI2022

Anomalous Hall conductivity control in Mn 3⁢ NiN antiperovskite by epitaxial strain along the kagome plane

Antiferromagnetic manganese-based nitride antiperovskites, such as Mn 3 ⁢NiN, hold a triangular frustrated magnetic ordering, thanks to their kagome lattice formed by the Mn atoms along the (111) plane. As such, the magnetic frustration imposes a nontrivial interplay between the symmetric and asymmetric magnetic interactions, which can only reach equilibrium in a noncollinear magnetic configuration. Consequently, the associated electronic interactions and their possible tuning by external constraints, such as applied epitaxial strain, play a crucial role in defining the microscopic and macroscopic properties of such topological condensed matter systems. Here, in this paper, we explored and explained the effect of the epitaxial strain imposed within the (111) plane, in which the magnetic and crystallographic symmetry operations are kept fixed, and only the magnitude of the ionic and electronic interactions are tuned. We found a tangible enhancement in the anomalous Hall conductivity along the (111) plane ($σ^{AHE}_{111}$) for compression values, whereas, for tension, the AHC is dramatically reduced. As such, the $σ^{AHE}_{111}$ component fetches a maximum increase of 26%, with respect to the unstrained structure, for a compression value close to –1.5%. Our findings indicate a distinct correlation between the anomalous Hall conductivity and the Berry curvature along the (111) plane as a function of the strain. Finally, the nondivergent Berry curvature acts as the source and the strain as the control mechanism of this anomalous transport phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2025

Magnetic dynamics in NiTiO 3 honeycomb antiferromagnet using neutron scattering

The ilmenite NiTiO 3 consists of a buckled honeycomb lattice, with the Ni spins aligned ferromagnetically in-plane and antiferromagnetically out-of-plane. Using neutron spectroscopy, the magnetic structure and the dynamics were investigated as a function of temperature. Dispersive acoustic bands and nearly dispersionless optical bands at ≈ 3.7 meV are described by a highly anisotropy Heisenberg model with stronger antiferromagnetic (AFM) out-of-plane, weaker ferromagnetic (FM) in-plane interactions and an anisotropy gap of 0.95 meV. Furthermore, the order parameter yields a critical exponent between the Heisenberg and two-dimensional Ising models, consistent with highly anisotropic Heisenberg systems. The frustration parameter ≈ 2 supports a weakly frustrated system.

Antiferromagnets↗
DOE OSTI2024

Evidence for Rashba magnetism in ultrathin ferromagnet–heavy metal bilayers

Here, we show that ultrathin transition ferromagnet–heavy metal bilayers exhibit anomalous temperature- and electric bias-dependent behaviors near the Curie temperature, inconsistent with the usual Weiss magnetism. Characterization by several complementary techniques and analysis of the dependence on composition reveal that these effects originate from the interplay between interfacial spin-orbit interaction and magnetism, resulting in the emergence of a state with distinct magnetic and magnetoelectronic properties that can be described in the framework of the Rashba model as Rashba magnetism. Our findings open a route for the characterization and control of interfacial spin-orbit phenomena for efficient spin-orbitronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K 3 ⁢Fe 2 ⁢Se 4

One-dimensional (1D) structures provide a unique platform to study the correlated quantum interactions and phase transitions such as unconventional magnetism and superconducting states. Here, we report that iron chalcogenide K 3 ⁢Fe 2 ⁢Se 4 exhibits an unusual block-type canted antiferromagnetic (AFM) order with a clear single chain quasi-1D structure, which is structurally different from the two-leg ladder BaFe 2 ⁢Se 3 , through both experimental measurements and density matrix renormalization group (DMRG) calculations. The narrow bandgap semiconductor K 3 ⁢Fe 2 ⁢Se 4 has a quasi-1D edge-shared FeSe4 tetrahedra chain structure and orders antiferromagnetically below 110 K. The magnetic moments couple antiferromagnetically along the quasi-1D chain direction of the 𝑏 axis and form an up-down-down-up (↑−↓−↓−↑)–like spin structure with a commensurate propagation vector 𝒌=⁢(0,0,0), where block-type spin ↑−↑ or ↓−↓ coupling are between the longer Fe-Fe bonds of the quasi-1D chain. DMRG results show that block antiferromagnetic state is stable in K 3 ⁢Fe 2 ⁢Se 4 and reveal that the block-ordered arrangement of Fe 2.5+ ions spins arise from the competition between ferromagnetic and AFM interaction in the presence of strong electronic correlation. Our research results not only report the discovery of a clear block-type canted antiferromagnetic structure in a real quasi-1D chain material but also provide a theoretical approach to understand the block-type antiferromagnetism in quasi-1D iron chalcogenides.

antiferromagnetism↗
DOE OSTI2020

Ninth International Workshop on Chiral Dynamics, 2018

The Ninth International Workshop on Chiral Dynamics (CD18) was hosted by the Triangle Universities Nuclear Laboratory (TUNL) and held on the campus of Duke University in Durham, NC. The workshop was from September 17 th to 21 st , 2018. This series of workshops, which started at MIT in 1994, brings together theorists and experimentalists every three years to discuss the status and challenges in the physics of low-energy quantum chromodynamics (QCD), Goldstone Boson dynamics, meson-baryon interactions, few-body physics, lattice QCD and Chiral Perturbation Theory. The last workshop was jointly hosted by the Department of Physics of the University of Pisa and the Pisa branch of the Istituto Nazionale di Fisica Nucleare in July 2015. Previous hosts of the workshop include MIT in 1994, the University of Mainz in 1997, Jefferson Lab in 2000 and 2012, the University of Bonn in 2003, TUNL and Duke University in 2006, and the University of Bern in 2009. Hosting this workshop is an important and substantial service to the international low-energy QCD physics community. Nearly 120 participants attended the workshop, which delivered twenty plenary talks, and over ninety parallel presentations. Proceedings of the workshop are published in Proceedings of Science at https://pos.sissa.it/317/. These proceedings present topics convened in this 9 th workshop and provide a comprehensive review of the field, highlighting recent accomplishments and discussing challenges that will motivate research in the coming years.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Accounting for multi-dimensional dependencies among decision-makers within a generalized model framework: An application to understanding shared mobility service usage levels

Activity-travel choices of individuals are influenced by spatial dependency effects. As individuals interact and exchange information with, or observe the behaviors of, those in close proximity of themselves, they are likely to shape their behavioral choices accordingly. For this reason, econometric choice models that account for spatial dependency effects have been developed and applied in a number of fields, including transportation. However, spatial dependence models to date have largely defined the strength of association across behavioral units based on spatial or geographic proximity. In the current context of social media platforms and ubiquitous internet and mobile connectivity, the strength of associations among individuals is no longer solely dependent on spatial proximity. Rather, the strength of associations among individuals may be based on shared attitudes and preferences as well. In other words, behavioral choice models may benefit from defining dependency effects based on attitudinal constructs in addition to geographical constructs. In this paper, frequency of usage of car-sharing and ride-hailing services is modeled using a generalized heterogeneous data model (GHDM) framework that incorporates multi-dimensional dependencies among decision-makers. The model system is estimated on the 2014-2015 Puget Sound Regional Travel Study survey sample, with proximity in latent attitudinal constructs defined by a number of personality trait variables. Model estimation results show that social dependency effects arising from similarities in attitudes and preferences are significant in explaining shared mobility service usage. Ignoring such effects may lead to erroneous estimates of the adoption and usage of future transportation technologies and mobility services.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Ultrafast Control of Interfacial Exchange Coupling in Ferromagnetic Bilayer

Fast spin manipulation in magnetic heterostructures, where magnetic interactions between different materials often define the functionality of devices, is a key issue in the development of ultrafast spintronics. Although recently developed optical approaches such as ultrafast spin-transfer and spin–orbit torques open new pathways to fast spin manipulation, these processes do not fully utilize the unique possibilities offered by interfacial magnetic coupling effects in ferromagnetic multilayer systems. Here, ultrafast optically controlled interfacial exchange interactions in the ferromagnetic Co 2 FeAl/(Ga,Mn)As system at low laser fluence levels are experimentally demonstrated. The excitation efficiency of Co 2 FeAl with the (Ga,Mn)As layer is 30–40 times higher than the case with the GaAs layer at 5 K due to the modification of exchange coupling interaction via photoexcited charge transfer between the two ferromagnetic layers. In addition, the coherent spin precessions persist to room temperature, excluding the drive of pump-modulated magnetization in the (Ga,Mn)As layer and indicating a proximity-effect-related optical excitation mechanism. The results highlight the importance of interfacial exchange interactions in ferromagnetic heterostructures and how these magnetic coupling effects can be utilized for ultrafast, low-power spin manipulation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Identification of preferred multimodal ligand‐binding regions on IgG1 F C using nuclear magnetic resonance and molecular dynamics simulations

Abstract In this study, the binding of multimodal chromatographic ligands to the IgG1 F C domain were studied using nuclear magnetic resonance and molecular dynamics simulations. Nuclear magnetic resonance experiments carried out with chromatographic ligands and a perdeuterated 15 N‐labeled F C domain indicated that while single‐mode ion exchange ligands interacted very weakly throughout the F C surface, multimodal ligands containing negatively charged and aromatic moieties interacted with specific clusters of residues with relatively high affinity, forming distinct binding regions on the F C . The multimodal ligand‐binding sites on the F C were concentrated in the hinge region and near the interface of the C H 2 and C H 3 domains. Furthermore, the multimodal binding sites were primarily composed of positively charged, polar, and aliphatic residues in these regions, with histidine residues exhibiting some of the strongest binding affinities with the multimodal ligand. Interestingly, comparison of protein surface property data with ligand interaction sites indicated that the patch analysis on F C corroborated molecular‐level binding information obtained from the nuclear magnetic resonance experiments. Finally, molecular dynamics simulation results were shown to be qualitatively consistent with the nuclear magnetic resonance results and to provide further insights into the binding mechanisms. An important contribution to multimodal ligand‐F C binding in these preferred regions was shown to be electrostatic interactions and π–π stacking of surface‐exposed histidines with the ligands. This combined biophysical and simulation approach has provided a deeper molecular‐level understanding of multimodal ligand–F C interactions and sets the stage for future analyses of even more complex biotherapeutics.

Gudhka, Ronak B.↗