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At least 1,567 records · Page 87

Zero-field spin resonance in graphene with proximity-induced spin-orbit coupling

In this work we investigate collective spin excitations in graphene with proximity-induced spin-orbit coupling (SOC) of the Rashba and valley-Zeeman types, as it is the case, e.g., for graphene on transition-metal-dichalcogenide substrates. It is shown that, even in the absence of an external magnetic field, such a system supports collective spin modes, which correspond to coupled oscillations of the uniform and valley-staggered magnetizations. These modes can be detected via both zero-field electron spin resonance (ESR) and zero-field electric-dipole spin resonance (EDSR), with EDSR response arising solely due to Rashba SOC. We analyze the effect of electron-electron interaction within the Fermi-liquid kinetic equation and show that the interaction splits both the ESR and EDSR peaks into two. The magnitude of splitting and the relative weights of the resonances can be used to extract the spin-orbit coupling constants and many-body interaction parameters that may not be accessible by other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Integrated Process Testing of MSR Salt Spill Accidents

Part of the licensing process for new nuclear reactors requires vendors to assess the potential consequences of identified accident scenarios using accident progression modeling. The accident scenario that will likely be evaluated by all molten salt reactor (MSR) developers is a spill of radionuclide-bearing fuel salt onto the reactor containment floor (i.e., a salt spill accident). The development of accident progression models requires experimental data to inform which processes to incorporate, to enable the calculation of parameters to model these processes, and to validate the model predictions. The data should quantify the sensitivities of key processes (e.g., molten salt spreading, heat transfer, containment structure corrosion, radionuclide vaporization, and aerosol generation) towards the initial conditions of the spill, the ambient environment, and the features of the containment. In addition, results from integrated process tests that quantify coupled processes are required to validate systems-level models. This report documents results from integrated process tests conducted on simulated molten salt spill accidents. The generated experimental data simultaneously quantify the heat transfer behavior of the spilled salt, compositional changes to the bulk salt, and the release of surrogate fission products from the spilled salt as aerosol particles. All tests that were conducted used FLiNaK doped with surrogate fission products, and the variables that were evaluated included the initial salt temperature and the concentration of surrogate fission products present in the salt. The major accomplishments of this work include identifying surrogate fuel salt compositions that provide insight into the dispersal behavior of radionuclides of potential significance to the source term, employing previously developed methods and measurement techniques to simultaneously measure key processes, generating data on the coupled processes of molten salt heat transfer and surrogate fission product release as aerosol particles, demonstrating new test methods for real-time monitoring of the flow rate of the spill and aerosol size quantification in an argon atmosphere, and developing a mass transfer model for cesium and iodine release from molten FLiNaK to provide insight into aerosol formation by vapor condensation. The same methodology applied herein can be employed to study different salt compositions of interest to MSR developers, different environmental conditions, and other variables that are relevant to postulated accident scenarios. The insights gained from these integrated process tests conducted at a laboratory scale will be incorporated into future integral effects tests conducted at an engineering scale.

20 FOSSIL-FUELED POWER PLANTS↗

Coupling Two Laser-Cooled Ions via a Room-Temperature Conductor

We demonstrate coupling between the motions of two independently trapped ions with a separation distance of 620 μm. Here, the ion-ion interaction is enhanced via a room-temperature electrically floating metallic wire which connects two surface traps. Tuning the motion of both ions into resonance, we show flow of energy with a coupling rate of 11 Hz. Quantum-coherent coupling is hindered by strong surface electric-field noise in our device. Our ion-wire-ion system demonstrates that room-temperature conductors can be used to mediate and tune interactions between independently trapped charges over distances beyond those achievable with free-space dipole-dipole coupling. This technology may be used to sympathetically cool or entangle remotely trapped charges and enable coupling between disparate physical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Defensive Islanding to Enhance the Resilience of Distribution Systems Against Cyber-Induced Failures

The extensive integration of communication, computation, and control technologies into cyber-physical power systems (CPPSs) has increased the vulnerabilities of CPPSs to cyberattacks. This calls for developing solutions that assess and reduce the impacts of cyber-induced failures on CPPSs. This paper proposes a defensive islanding strategy to isolate impacted parts of the CPPS and form self-sufficient islanded grids with an objective of minimum load curtailment. The defensive islanding aims to split a power system into smaller grids to improve its resilience against a potential extreme event. A clustering approach that leverages the hierarchical spectral clustering method is utilized for the optimal defensive islanding. The proposed approach captures the fragility behavior and loading conditions of power system components due to cyber-induced failures. A graphical-based coupling framework is used to map the impacts of cyber failures into operation of power system components. The proposed method is demonstrated on a modified 33-node distribution feeder system integrated with distributed energy resources. The amount of load curtailment and radiality constraints have been used to evaluate the performance of the proposed clustering strategies. The results show the capability of the proposed algorithm to create islands considering the cyber-induced failures for enhanced resilience.

cyber-induced failures↗

Estimation, Minimization, and Validation of Commutation Loop Inductance for a 135-kW SiC EV Traction Inverter

With growing interests in low inductance SiC based power module packaging, it is vital to focus on system level design aspects to facilitate easy integration of the modules and reap system level benefits. To effectively utilize the low inductance modules, busbar and interconnects should also be designed with low stray inductances. A wholistic investigation of the flux path and flux cancellations in the module-busbar assembly which as differentially coupled series inductors is thus mandatory for a system level design. This work presents a busbar design which can be adopted to effectively integrate the CREE’s low inductance 1.2 kV/1.7 kV SiC power modules. The paper also proposes a novel measurement technique to measure the inductance of the modulebusbar assembly as a whole rather than deducing it from individual components. The inductance of the overall commutation loop of the inverter which encompasses the SiC power module, interconnects and PCB busbar have been estimated using finite element analysis (FEA). Furthermore, insights gained from FEA provided the guidelines to decide on the placement of the decoupling capacitors in the busbar to minimize the overall commutation loop inductance from 12.8 nH to 7.4 nH which resulted in significant reduction in the device voltage overshoot. The simulation results have been validated through measurements using an impedance analyzer with less than 5% difference between extracted loop inductance from FEA and measurements. The bus bar design study and the measurement technique discussed in this paper, can be easily extended to other power module packages. Finally, the 135 kW inverter has been compared to a similar highpower inverter utilizing a laminated busbar to highlight the performance of the former.

42 ENGINEERING↗

components for the MuMMI software release

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.

Neale, Christopher↗

Synthetic, Realistic Transmission and Distribution Co-Simulation for Voltage Control Benchmarking

As distributed energy resources (DERs) play an increasing role in generation and grid services, control and market paradigms will need to be tested with models that incorporate transmission and distribution systems. The test systems will need to be realistic and accessible for researchers to form conclusions about realistic behaviors and maintain comparability and repeatability of results. These test systems also must have high resolution models of sufficient size for realistic distribution and transmission interaction. This paper demonstrates the tightly coupled HELICS-based co-simulation of realistic synthetic distribution and transmission models for the Austin metropolitan area and how this framework can be used to analyze resultant behaviors from distributed resources and their controls. These results are compared to the same distribution system run without co-simulation using a fixed feed-in voltage. Results show that even without advanced voltage controls, the feed-in voltage response when coupled to the transmission system results a lower level of voltage excursions, suggesting the importance of using this type of realistic, tightly coupled, transmission and distribution cosimulation when assessing DERs.

27 ARPA - Advanced Research Projects Agency-Energy↗

Synthetic, Realistic Transmission and Distribution Co-Simulation for Voltage Control Benchmarking

As distributed energy resources (DERs) play an increasing role in generation and grid services, control and market paradigms will need to be tested with models that incorporate transmission and distribution systems. The test systems will need to be realistic and accessible for researchers to form conclusions about realistic behaviors and maintain comparability and repeatability of results. These test systems also must have high resolution models of sufficient size for realistic distribution and transmission interaction. This paper demonstrates the tightly coupled HELICS-based co-simulation of realistic synthetic distribution and transmission models for the Austin metropolitan area and how this framework can be used to analyze resultant behaviors from distributed resources and their controls. These results are compared to the same distribution system run without co-simulation using a fixed feed-in voltage. Results show that even without advanced voltage controls, the feed-in voltage response when coupled to the transmission system results a lower level of voltage excursions, suggesting the importance of using this type of realistic, tightly coupled, transmission and distribution co-simulation when assessing DERs.

27 ARPA - Advanced Research Projects Agency-Energy↗

Formation and evolution of protostellar accretion discs – I. Angular-momentum budget, gravitational self-regulation, and numerical convergence

Here, we investigate the formation and early evolution of a protostellar disc from a magnetized prestellar core using non-ideal magnetohydrodynamic (MHD) simulations including ambipolar diffusion and Ohmic dissipation. The dynamical contraction of the prestellar core ultimately leads to the formation of a first hydrostatic core, after ambipolar diffusion decouples the magnetic field from the predominantly neutral gas. The hydrostatic core accumulates angular momentum from the infalling material, evolving into a rotationally supported torus; this ‘first hydrostatic torus’ then forms an accreting protostar and a rotationally supported disc. The disc spreads out by gravitational instability, reaching ~30 au in diameter at ~3 kyr after protostar formation. The total mass and angular momentum of the protostar–disc system are determined mainly by accretion of gas from an infalling pseudo-disc, which has low specific angular momentum because of magnetic braking; their removal from the protostar–disc system by outflow and disc magnetic braking are negligible, in part because the magnetic field is poorly coupled there. The redistribution of angular momentum within the protostar–disc system is facilitated mainly by gravitational instability; this allows formation of relatively large discs even when the specific angular momentum of infalling material is low. We argue that such discs should remain marginally unstable as they grow (with Toomre Q ~ 1–2), an idea that is broadly consistent with recent observational estimates for Class 0/I discs. We discuss the numerical convergence of our results, and show that properly treating the inner boundary condition is crucial for achieving convergence at an acceptable computational cost.

79 ASTRONOMY AND ASTROPHYSICS↗

Control of magnon–photon coupling by spin torque

We demonstrate the influence of damping and field-like torques in the magnon–photon coupling process by classically integrating the generalized Landau–Lifshitz–Gilbert equation with RLC equation in which a phase correlation between dynamic magnetization and microwave current through combined Ampère and Faraday effects are considered. We show that the gap between two hybridized modes can be controlled in samples with damping parameter in the order of 10 –3 by changing the direction of the dc current density J if a certain threshold is reached. Furthermore, our results suggest that an experimental realization of the proposed magnon–photon coupling control mechanism is feasible in yttrium iron garnet/Pt hybrid structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exploring the nexus of many-body theories through neural network techniques: the tangent model

Abstract In this paper, we present a physically informed neural network (NN) representation of the effective interactions associated with coupled-cluster downfolding models to describe chemical systems and processes. The NN representation not only allows us to evaluate the effective interactions efficiently for various geometrical configurations of chemical systems corresponding to various levels of complexity of the underlying wave functions, but also reveals that the bare and effective interactions are related by a tangent function of some latent variables. We refer to this characterization of the effective interaction as a tangent model. We discuss the connection between this tangent model for the effective interaction with the previously developed theoretical analysis that examines the difference between the bare and effective Hamiltonians in the corresponding active spaces.

97 MATHEMATICS AND COMPUTING↗

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanism Across Scales: A Holistic Modeling Framework Integrating Laboratory and Field Studies for Microbial Ecology

Over the last century, leaps in technology for imaging, sampling, detection, high-throughput sequencing, and -omics analyses have revolutionized microbial ecology to enable rapid acquisition of extensive datasets for microbial communities across the ever-increasing temporal and spatial scales. The present challenge is capitalizing on our enhanced abilities of observation and integrating diverse data types from different scales, resolutions, and disciplines to reach a causal and mechanistic understanding of how microbial communities transform and respond to perturbations in the environment. This type of causal and mechanistic understanding will make predictions of microbial community behavior more robust and actionable in addressing microbially mediated global problems. To discern drivers of microbial community assembly and function, we recognize the need for a conceptual, quantitative framework that connects measurements of genomic potential, the environment, and ecological and physical forces to rates of microbial growth at specific locations. We describe the Framework for Integrated, Conceptual, and Systematic Microbial Ecology (FICSME), an experimental design framework for conducting process-focused microbial ecology studies that incorporates biological, chemical, and physical drivers of a microbial system into a conceptual model. Through iterative cycles that advance our understanding of the coupling across scales and processes, we can reliably predict how perturbations to microbial systems impact ecosystem-scale processes or vice versa. We describe an approach and potential applications for using the FICSME to elucidate the mechanisms of globally important ecological and physical processes, toward attaining the goal of predicting the structure and function of microbial communities in chemically complex natural environments.

59 BASIC BIOLOGICAL SCIENCES↗

Ground state property calculations of LiH n complexes using IBM Qiskit’s quantum simulator

In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiH n , n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiH n species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.

97 MATHEMATICS AND COMPUTING↗

Plasmon-Mediated Coherent Superposition of Discrete Excitons under Strong Exciton–Plasmon Coupling in Few-Layer MoS 2 at Room Temperature

In this paper, we demonstrate room temperature coherent hybridization of the A- and B-excitons in few-layer MoS 2 , mediated by simultaneous strong coupling to surface plasmon polaritons. Few-layer MoS 2 was placed on a tunable plasmonic structure and the system’s dispersion was measured by tuning the plasmon energy across the exciton energies. Strong coupling was observed as double Rabi splitting at the A- and B-excitons of 81 and 93 meV, respectively. A coupled harmonic oscillator model sheds light on the nature of the interaction, revealing a quantum superposition of the A- and B-excitons, mediated by the plasmon interaction. This observation suggests the possibility of room temperature intra- or intervalley quantum information transport and/or spin entanglement. The experiment confirms a previous theoretical prediction of room temperature exciton–exciton hybridization in two-dimensional MoS 2 . Further, through modeling we find that room temperature strong coupling is a general phenomenon among two-dimensional transition metal dichalcogenide exciton–plasmon systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tailoring Spin-Wave Channels in a Reconfigurable Artificial Spin Ice

Artificial spin ices are ensembles of geometrically arranged interacting nanomagnets that have shown promising potential for the realization of reconfigurable magnonic crystals. Such systems allow for the manipulation of spin waves on the nanoscale and their potential use as information carriers. However, there are presently two general obstacles to the realization of artificial spin-ice-based magnonic crystals: the magnetic state of artificial spin ices is difficult to reconfigure and the magnetostatic interactions between the nanoislands are often weak, preventing mode coupling. We demonstrate, using micromagnetic modeling, that coupling a reconfigurable artificial spin-ice geometry made of weakly interacting nanomagnets to a soft magnetic underlayer creates a complex system exhibiting dynamically coupled modes. These give rise to spin-wave channels in the underlayer at well-defined frequencies, based on the artificial spin-ice magnetic state, which can be reconfigured. Finally, these findings open the door to the realization of reconfigurable magnonic crystals with potential applications for data transport and processing in magnonic-based logic architectures.

25 ENERGY STORAGE↗

Phase space quantum–classical hybrid model

Highlights: •Semiclassical model including back-action reaction beyond mean-field approximation. •Quantum–classical hybridization holds for all times as well as all intensities. •Wigner–Weyl phase-space correspondence mixing quantum with classical systems. -- Abstract: In this work we provide a complete model of semiclassical theories by including back-reaction and correlation into the picture. We specially aim at the interaction between light and a two-level atom, and we also illustrate it via the coupling of two harmonic oscillators. Quantum and classical systems are treated on the same grounds via the Wigner–Weyl phase-space correspondence of the quantum theory. We show that this model provides a suitable mixture of the quantum and classical degrees of freedom, including the fact that the evolution transfers nonclassical features to the classical subsystem and nonquantum behaviour to the quantum subsystem. In that sense, we can no longer distinguish between classical and quantum variables and we need to talk about a hybrid model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spectroscopic and Computational Studies of Spin-Orbit Coupling of Lanthanide Oxides

Spin-orbit (SO) coupling makes it possible for spin forbidden transitions or reactions within non-relativistic quantum theory feasible. Thus, quantification of such interactions has important implications in photophysics and chemical catalysis. This work aims to quantify SO interactions using lanthanide (Ln) oxides as target molecular systems. Through these systems, we examine the impact on the SO coupling by electron configurations and 4f orbital occupancies of Ln elements and sizes of the metal oxides. By examining these factors, we explore how SO coupling is affected by the number of Ln 4f electrons for a given size of molecules and if the Ln 4f orbitals remain atomic in nature in these small clusters. Ln oxides are produced in laser ablation molecular beams, identified with time-of-fight mass spectrometry, and characterized with laser spectroscopy and relativistic quantum chemical computations. Spectroscopic measurements include mass-analyzed threshold ionization (MATI), zero electron kinetic energy, and slow electron velocity-map imaging spectroscopies. Relativistic computations treat scalar relativistic corrections, electron correlations, and SO interactions. The main results are SO terms and energies of the neutral molecules and singly charged cations, ionization energies of the neutral species, metal-metal and metal-oxygen vibrational frequencies of the ions and, in some cases, neutrals as well, and charge effects on the bonding and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗