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DOE OSTI2025

Resolving femtosecond photoinduced energy flow: capture of nonadiabatic reaction pathway topography and wavepacket dynamics from photoexcitation through the conical intersection seam (Final Technical Report)

The dynamics that take place within just tens to hundreds of femtoseconds following the absorption of light by a molecule can play a critical role in how the absorbed energy is directed, allowing it to be used for a specific function or dissipated harmlessly. The form of chemical change that occurs rapidly in these molecules is called a “nonadiabatic electronic transition.” Such transitions are known to mediate energy flow in natural biological systems such as the ultraviolet photoprotection mechanism of DNA and the first step of the human vision response. Understanding how these mechanisms work precisely may help scientists achieve controlled manipulation of solar energy or optical control of a wide range of energy management functions in artificial systems. Experimental methods, however, have not yet allowed a precisely resolved and complete measurement of nonadiabatic electronic transitions. This constitutes a major obstacle to progress in the field. For progress to occur that would inform a wide body of research aiming to efficiently harness the energy of light for practical purposes, it is especially important to benchmark computational models of the molecules undergoing these rapid changes with experimental measurements, in order to learn which models are accurate. With Dept. of Energy funding, we have made strong progress towards establishing a new optical method for experimentally detecting the full nonadiabatic electronic transition. This requires having coordinated pulses of light covering the visible through the mid-infrared range of the electromagnetic spectrum that last only ten femtoseconds. We have developed a new, relatively simple approach for generating such pulses of laser light, and have incorporated them into a time-resolved spectrometer for measuring rapid changes in molecules. These tools can provide the greater precision and new types of data that are needed to benchmark computational models of molecular change and thus to make progress in the field. Our tools were tested on graphene, an excellent solid-state sample for verifying the capabilities and limitations of our instrumentation. The investment made in these tools by the Dept. of Energy Office of Science will allow new fundamental scientific understanding of energy dynamics in molecules in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Magneto-opto-phononic inverse Faraday effect

Nonlinear frequency conversion processes, such as optical rectification, difference-frequency generation, and sum-frequency generation, are fundamental for producing electromagnetic radiation at diverse frequencies. In this work, we demonstrate that coherently excited infrared-active phonons can act as transducers for generating nonlinear magnetizations through phonon-magnon interactions, analogous to nonlinear optical frequency conversion. We derive analytical solutions for the time-dependent magnetizations arising from the second-order response to the electric field component of an ultrashort laser pulse. These solutions enable us to define second-order nonlinear magneto-electric susceptibilities, which describe rectification, impulsive excitation, and sum-frequency excitation of coherent magnons. Our theoretical framework naturally incorporates the conventional magneto-optic and phonon inverse Faraday effects and predicts a hybrid magneto-opto-phononic inverse Faraday effect involving photon-phonon-magnon scattering. This work highlights nonlinear phononics as a pathway for controlling magnetization in solids.

Landau-Lifschitz-Gilbert equation↗

DOE OSTI2023

Helfrich-Hurault elastic instabilities driven by geometrical frustration

Here, the Helfrich-Hurault (HH) elastic instability is a well-known mechanism behind patterns that form as a result of strain upon liquid crystal systems with periodic ground states. In the HH model, layered structures undulate and buckle in response to local, geometric incompatibilities in order to maintain the preferred layer spacing. Classic HH systems include cholesteric liquid crystals under electromagnetic field distortions and smectic liquid crystals under mechanical strains, where both materials are confined between rigid substrates. However, richer phenomena are observed when undulation instabilities occur in the presence of deformable interfaces and variable boundary conditions. Understanding how the HH instability is affected by deformable surfaces is imperative for applying the instability to a broader range of materials. In this review, the HH mechanism is reexamined and special focus is given to how the boundary conditions influence the response of lamellar systems to geometrical frustration. Lamellar liquid crystals confined within a spherical shell geometry are used as the model system. Made possible by the relatively recent advances in microfluidics within the past 15 years, liquid crystal shells are composed entirely of fluid interfaces and have boundary conditions that can be dynamically controlled at will. Past and recent work that exemplifies how topological constraints, molecular anchoring conditions, and boundary curvature can trigger the HH mechanism in liquid crystals with periodic ground states is examined. The review ends by identifying similar phenomena across a wide variety of materials, both biological and synthetic. The fact that the HH mechanism is a generic and often overlooked response of periodic materials to geometrical frustration is highlighted.

42 ENGINEERING↗

DOE OSTI2020

High-Frequency Signature-Based Fault Detection for Future MV Distribution Grids: Preprint

Increased deployment of Distributed Energy Resources (DERs) and microgrids are significantly changing the operation of distribution grid. Increasing penetration of power electronics based DERs also raise several operational problems such as protection coordination issues, voltage raise, recloser synchronization, stability, and frequency control. Legacy systems are designed for unidirectional power flow. Bidirectional power flows, and varying short circuit levels are some of the major challenges in implementing these legacy protection schemes for future power grid with high penetration of power electronics based DERs. Inverter based DER’s can contribute to a maximum of 2 p.u. fault current. Interconnection standards might require even lower fault current contribution. If these protection related challenges are not addressed, it will result in limiting the penetration of DERs in distribution feeders. In this paper, the feasibility of high frequency signature generated by transients is evaluated to identify and locate faults in a distribution system. The paper will discuss the need for an accurate line modeling approach to accurately capture the high frequency signatures. These high frequency signatures are naturally occurring electromagnetic transients for events such as switching events in the network, faults events, etc. This is different than that implemented in transmission systems as the proposed approach utilizes advanced signal processing techniques to retrieve valuable information from the high frequency signatures generated during faults and does not just rely on time delay measurements between reflections of the high frequency signals. In the full paper, information of a modified IEEE distribution feeder test system to accurately model the high frequency signatures will be provided. The distribution lines will be modeled using universal line modeling (ULM) technique in an electromagnetic transients program (EMTP) modeling platform. Different test cases will be simulated and these test cases will include different fault types, multiple fault locations, capacitor bank switching, etc. The feeder system modeled for these simulations will also include power electronics based DERs. Additionally, experimental results demonstrating the high frequency signatures generated due to a transient event in a medium voltage (13.8 kV) distribution line will also be presented in the full paper. Furthermore, the analysis combined with simulation and experimental results in the full paper will help demonstrate the feasibility and efficacy of the proposed protection scheme. The developed protection scheme will not just help solve problems generated by bidirectional current flow, varying short-circuit current capacity, but also help in proliferation of DERs in distribution systems.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2018

Wave Diagnostics and Forcing

Physical possibilities of remote diagnostics and manipulation with the state of the propagation medium by the methods of wave tomosynthesis are considered. This refers to the electromagnetic and acoustic waves as well as waves of other nature. Important are multi-position measurements with retention of phase information at each point of the medium that allows the technology of synthesizing a wide aperture with focusing to be implemented. Processing of wave projections of hidden objects makes it possible to restore their three-dimensional images. In this way, the effect of multiple wave re-reflections is reduced. In addition, the tomographic approach allows one to manipulate with the properties of the media being sounded. Thus, an increase in the radiation power at a chosen focusing point causes hyperthermia that can be used, for example, to treat oncological diseases. And creation of a minimum field and a preset phase distribution in certain regions of the medium opens the possibility of control over the motion of microparticles being trapped. The last circumstance is important, for example, for targeted delivery of medical preparations in medicine.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

A per-cent-level determination of the nucleon axial coupling from quantum chromodynamics

The axial coupling of the nucleon, g A , is the strength of its coupling to the weak axial current of the standard model of particle physics, in much the same way as the electric charge is the strength of the coupling to the electromagnetic current. This axial coupling dictates the rate at which neutrons decay to protons, the strength of the attractive long-range force between nucleons and other features of nuclear physics. Precision tests of the standard model in nuclear environments require a quantitative understanding of nuclear physics that is rooted in quantum chromodynamics, a pillar of the standard model. The importance of g A makes it a benchmark quantity to determine theoretically—a difficult task because quantum chromodynamics is non-perturbative, precluding known analytical methods. Lattice quantum chromodynamics provides a rigorous, non-perturbative definition of quantum chromodynamics that can be implemented numerically. It has been estimated that a precision of two per cent would be possible by 2020 if two challenges are overcome: contamination of g A from excited states must be controlled in the calculations and statistical precision must be improved markedly. Here we use an unconventional method inspired by the Feynman–Hellmann theorem that overcomes these challenges. Furthermore, we calculate a g A value of 1.271 ± 0.013, which has a precision of about one per cent.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Charged particle reflection by a planar artificially structured boundary with electrostatic plugging

A classical trajectory Monte Carlo simulation is used to investigate an artificially structured boundary for confinement and control of charged particles. The artificially structured boundary considered here incorporates a planar sequence of conducting wires, where adjacent wires carry current in opposite directions. Such a configuration creates a sequence of magnetic cusps and was studied previously [C. A. Ordonez, J. Appl. Phys. 106, 024905 (2009)]. The effect of introducing a sequence of electrodes for electrostatic plugging of the cusps is investigated. The results of the simulations are used to identify regions of parameter space in which particle losses through the cusps may be negligible in the single particle limit. A trap based on a cylindrical generalization of the artificially structured boundary presented here may lead to a method for confining non-neutral and partially neutralized plasmas along the edge, such that the bulk of a confined plasma is effectively free of externally applied electromagnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Analytical Models of Frequency and Voltage in Large-Scale All-Inverter Power Systems

Low-order frequency response models for power systems have a decades-long history in optimization and control problems such as unit commitment, economic dispatch, and wide-area control. With a few exceptions, these models are built upon the Newtonian mechanics of synchronous generators, assuming that the frequency dynamics across a system are approximately homogeneous, and assume the dynamics of nodal voltages for most operating conditions are negligible, and thus are not directly computed at all buses. As a result, the use of system frequency models results in the systematic underestimation of frequency minimum nadir and maximum RoCoF, and provides no insight into the reactive power-voltage dynamics. This paper proposes a low-order model of both frequency and voltage response in grid-forming inverter-dominated power systems. The proposed model accounts for spatial-temporal variations in frequency and voltage behavior across a system and as a result, demonstrates the heterogeneity of frequency response in future renewable power systems. Electromagnetic transient (EMT) simulations are used to validate the utility, accuracy, and computational efficiency of these models, setting the basis for them to serve as fast, scalable alternatives to EMT simulation, especially when dealing with very large-scale systems, for both planning and operational studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Photostability of blue phosphorescent films on plasmonic surfaces

Organometallic phosphors are an important class of emissive materials used in high-efficiency organic light-emitting devices. However, problems of low photostability arise for blue-emitting phosphors due to chemical and environmental degradation and triplet quenching processes. Various approaches have been developed to improve the photostability of such phosphors, including the design of new organometallic molecules and control of host-dopant composition in thin films. Here, we demonstrate a different approach for improving the photostability of blue organometallic phosphors that uses localized surface plasmon resonances to increase the triplet recombination rate. The increased recombination rate improves the photostability of the phosphor due to the reduction in triplet quenching pathways. We show that the lifetime of phosphorescence is decreased significantly by nanoparticle-based plasmonic surfaces, which improves the photostability of the blue organometallic phosphor by up to a factor of 3.6. Other plasmonic surfaces are also tested and exhibit less significant photostability improvements due to a reduced spectral overlap of the plasmonic modes with the emitter and lower mode confinement. The use of plasmonic surfaces to improve phosphor photostability at blue wavelengths is distinct from other approaches because it involves modification to the local electromagnetic environment of the phosphor rather than modifications to the phosphor molecular structure or the emitting material composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Two-color-driven enhanced high-order harmonic generation in solids

We theoretically investigate the emission of high-harmonic (HH) radiation in model crystals by bichromatic few-cycle driving pulses that are composed as the phase-coherent superposition of a mid-infrared fundamental pulse and its second harmonic. Adjusting the model-crystal parameters to reproduce the lowest band gap of MgO, we examine the extent to which distinct domains of the HH spectrum can be controlled and enhanced by tuning the temporal profile of the bichromatic driving laser electric field. We change the driving-pulse shape by varying its fundamental-versus-second-harmonic pulse amplitude ratio and delay, while keeping the energy of the driving laser pulse fixed. For suitable amplitude ratios and delays, we find an up to fivefold enhancement of the spectral HH yield and significant shifts of the HH cutoff frequency.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Chirality reversal of magnetic solitons in chiral Cr 1/3 TaS 2

Ferromagnetism in two-dimensional (2D) materials provides an ideal platform to study emergent electromagnetic phenomena in low dimensions for future spintronics. In magnetic-element intercalated transition metal dichalcogenides, topologically nontrivial spin textures, such as chiral helimagnetic spin states and chiral soliton lattices, are realized due to the chiral lattice distortions induced by intercalated magnetic ions. Consequently, the magnetic chirality is predictably determined by the sign of antisymmetric exchange interaction (or Dzyaloshinskii–Moriya interaction, DMI) vector that is coupled to the underlying crystal chirality. Here, using cryogenic Lorentz phase microscopy, we directly observed the chirality reversal behavior of the chiral soliton lattices in Cr 1/3 TaS 2 across the structural defects. We show that a partial 1 T stacking in 2H-TaS 2 locally reduces DMI, leading to magnetic chirality reversal with direct atomic resolution imaging. Furthermore, our experimental results show that manipulation of stacking sequence provides a viable way to control the chirality of topologically nontrivial soliton lattices in 2D magnets.

2D materials↗

DOE OSTI2024

Identifying Potential Sub-Synchronous Oscillations Using Impedance Scan Approach: Preprint

This paper presents an impedance scan study on the real-world power system in Australia that has observed 17 to 20 Hz intermittent subsynchronous oscillations. Through the impedance scan of each of the IBRs, both individually and collectively, potential resonance modes are identified. The impedance scans were carried out using electromagnetic transient PSCAD models of the network. The network comprises of site-specific, black-boxed models of IBRs supplied by the generators. The impedance scan approach was divided in three major steps: (1) the first step is to identify IBRs where impedance analysis needs to be performed based on the magnitude of oscillations observed at their points of interconnection (POIs); (2) the second step focuses on performing impedance scans at selected IBRs in single-machine infinite-bus (SMIB) configuration to identify internal resonance modes of an IBR and to evaluate if any of these modes become unstable under certain grid conditions; (3) the third step performs impedance scans at a few selected IBRs while connected to the wider network model to obtain the impedance response of both the IBR and the grid - this step evaluates control interactions among IBRs. The impedance scan study found that a few IBRs have an underdamped resonance mode at around 17 Hz, which becomes unstable under a certain operating condition. Another interesting finding was that certain IBRs increase the effective grid impedance seen by another IBR in proximity for a particular operating condition. Under this operating condition, the resulting subsynchronous oscillation mode is more pronounced due to a combination of control interactions among IBRs through the transmission network under study and a resonance mode inside the IBRs.

control interactions↗

DOE OSTI2026

A ModEx Framework for Watershed Subsurface Investigation With Limited Geophysical Data Using Machine Learning and Hydrologic Modeling

Abstract Subsurface heterogeneity influences watershed hydrology strongly but remains difficult to characterize at catchment scales with sparse and costly field data. Geophysical surveys such as electromagnetic induction (EMI) provide local spatial subsurface images yet scaling them to watershed scales and converting EMI‐derived resistivity into hydraulic properties remains a challenge. We present a Model–Experiment (ModEx) framework that integrates limited EMI data with machine learning (ML) and hydrologic modeling to improve process representation and guide field investigations. Sparse EMI surveys were scaled to the catchment scale using a Random Forest model, and the resulting resistivity fields were combined with nearby borehole constraints to parameterize a hydrologic model. The EMI‐informed hydrological simulations improved predictions of streamflow sustained by subsurface flow and shallow saturation patterns. By combining EMI data and ML with hydrologic modeling, the ModEx framework guides future subsurface surveys, providing a transferable and efficient strategy for data–model integration across diverse watersheds. Plain Language Summary Mapping the underground network of soil and rock that controls water is essential for predicting floods and droughts, but seeing underground is difficult and expensive. We cannot drill everywhere, so scientists use geophysical tools to scan broad areas. There are two key challenges: these geophysical scans are often sparse across the whole watershed, and the geophysical data is hard to translate into water‐related properties. We used artificial intelligence to solve these problems. We taught a computer to find patterns linking the limited geophysical data to the land surface properties. This allowed it to fill in the gaps and create a complete, useful subsurface map for the entire watershed. This new map improves hydrologic simulations, leading to more accurate predictions of water movement in the watershed. It also helps scientists build better models with less data and generates a priority map showing where to measure next, making future investigations more efficient. Key Points Limited EMI scaled with ML improves catchment‐scale subsurface parameterization for hydrologic models The framework integrates hydrologic modeling with limited geophysical data to support subsurface investigation design ModEx framework offers a transferable data–model integration strategy that quantifies and reduces uncertainty guiding watershed studies

Chen, Hang↗

DOE OSTI2024

When do waves drive plasma flows?

Flows and rotation, particularly E×B rotation, are critical to improving plasma performance, and waves are a primary tool of plasma control. Thus, it is paramount to understand under what conditions waves can drive E×B flows in plasmas. In this didactic review, an invited paper accompanying the 2023 Marshall N. Rosenbluth Doctoral Thesis Award, this question is answered in the context of momentum-conserving quasilinear theory. There are two primary frameworks for momentum-conserving quasilinear theories that can handle both resonant and nonresonant particles: Eulerian averaging theories and oscillation-center Hamiltonian theories. There are also two different paradigmatic wave problems: plane-wave initial value problems, and steady-state boundary value problems. Here, it is shown that each of these frameworks “naturally” works better with a different problem type. By using these theories, one finds a great difference in the behavior of time- vs space-dependent waves. A time-evolving plane wave can only drive flow if the electromagnetic momentum of the wave, given by the Poynting flux, changes. This result precludes flow drive by any planar electrostatic wave. In contrast, a steady-state spatially evolving wave can drive flow whenever there is divergence in the flux of Minkowski momentum, a completely different physical quantity. This review aims to provide a high-level, intuitive understanding of the very different behaviors observed for these two types of problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Tunable spin and valley excitations of correlated insulators in Γ-valley moiré bands

Moiré superlattices formed from transition metal dichalcogenides (TMDs) have been shown to support a variety of quantum electronic phases that are highly tunable using applied electromagnetic fields. While the valley character of the low-energy states dramatically affects optoelectronic properties in the constituent TMDs, this degree of freedom has yet to be fully explored in moiré systems. Here, we establish twisted double bilayer WSe 2 as an experimental platform to study electronic correlations within Γ-valley moiré bands. Through a combination of local and global electronic compressibility measurements, we identify charge-ordered phases at multiple integer and fractional moiré band fillings ν. By measuring the magnetic field dependence of their energy gaps and the chemical potential upon doping, we reveal spin-polarized ground states with novel spin polaron quasiparticle excitations. In addition, an applied displacement field allows us to realize a new mechanism of metal-insulator transition at ν=–1 driven by tuning between Γ- and K-valley moiré bands. Together, our results demonstrate control over both the spin and valley character of the correlated ground and excited states in this system.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Free-free matrix-elements for two-photon opacity

Recent opacity measurements have inspired a close study of the two-photon contributions to the opacity of hot plasmas. The absorption and emission of radiation is controlled by dipole matrix-elements of electrons in an atom or ion. This paper describes two independent methods to calculate matrix-elements needed for the two-photon opacity and tests the results by the f-sum rule. The usual f-sum rule is extended to a matrix f-sum that offers a rigorous test for bound-bound, bound-free and free-free transitions. An additional higher-order sum-rule for the two-photon transition amplitudes is described. In this work, we obtain a simple parametric representation of a key plasma density effect on the matrix-elements. The perturbation theory calculation of two-photon cross-sections is compared to an independent method based on the solution of the time-dependent Schroedinger equation for an atom or ion in a high-frequency electromagnetic field. This is described as a high frequency Stark effect or AC Stark effect. Two-photon cross sections calculated with the AC Stark code agree with perturbation theory to within about 5%. In addition to this cross check, the AC Stark code is well suited to evaluating important questions such as the variation of two-photon opacity for different elements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Systematic evaluation of magnetic sensitivities of anisotropic magnetoresistive sensors at liquid helium temperature for superconducting cavities

Trapped magnetic flux in bulk superconductors reduces the quality factor Q in superconducting radio-frequency (SRF) cavities. However, the mechanisms underlying flux trapping and radio-frequency loss are not well understood. Detailed observation of the magnetic distributions is important for understanding such phenomena. Magnetic field mapping is useful for observing the magnetic field distribution around SRF cavities. Measuring the change in the magnetic field around the cavity elucidates the flux trapping behavior. Anisotropic magnetoresistive (AMR) sensors are inexpensive and small devices that can detect magnetic flux density. The magnetic sensitivities of AMR sensors need to be evaluated at liquid helium temperature for the magnetic field mapping of SRF cavities. In this study, a test stand was constructed to calibrate the magnetic sensitivities of AMR sensors in liquid helium, and 110 AMR sensors were tested using this stand. The magnetic sensitivities were evaluated systematically. A solenoid coil was used to control the uniform external magnetic field and to measure the magnetic sensitivity at low temperatures. All AMR sensors exhibited suitable sensitivities to the magnetic field around the SRF cavity. The variation in these sensitivities in all AMR sensors was ~1%. Further, the AMR sensors were found to have sufficient sensitivity for mapping the magnetic field around the exterior surface of the SRF cavity.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Outdoor Test Bed Performance of a Power Line Sensor Using a Real-Time Event Simulator

This report summarizes the design and application of an outdoor power line sensor testbed (OPLST) with a real-time simulator and power meter to compare a potential transformer (PT) and current transformer (CT) versus an advanced line-post sensor. The OPLST was created to validate advanced medium-voltage (20/34.5 kV) outdoor power line sensors used in electrical distribution systems. Electrical utilities have installed metering and relay-protection transformers like PTs and CTs for several decades. The PTs/CTs are iron core measurement transformers based on the electromagnetic induction principle and provide reliable data in normal grid operation. However, new outdoor power line sensors (OPLS) using other technologies like voltage divider, Rogowski coil and optical principles have become available and may have favorable performance and costs compared to PTs/CTs. Therefore, the importance of testing these technologies with the PT/CT, to compare the measured phase voltage/current at different power grid scenarios is crucial to understand the performance of these new OPLS. For this study a G&W Electric Model CVS-36-O power line sensor was chosen as the OPLS to test with voltage/current signals. An OPAL-RT Technologies Model OP4510 real-time simulator and Schweitzer Engineering Laboratories Model SEL-735 power meter were installed with the 20/34.5 kV OPLST to compare the measured transient events collected from an advanced OPLS and the PT/CT. This system is installed at the Distributed Energy Communications and Control (DECC) lab, Oak Ridge National Laboratory (ORNL). The simulator generated different power grid scenarios (electrical faults, capacitor bank operation, service restoration, etc.), and its analog-output signals were connected to the voltage/current amplifiers that feed the 20/34.5 kV aerial cable loop through the PT/CT devices. Additional PT/CT devices were also wired with the medium voltage aerial cable loop to measure the phase current/voltage signals and server as references. After each test, common format for transient data exchange (COMTRADE) files were collected from the SEL-735 power meter and used to compare the performance of the OPLS with the PT/CT. The behavior of analog signals, harmonic components, total harmonic distortion and crest factors were assessed and found favorable for the G&W sensor as compared to the reference PT/CT.

24 POWER TRANSMISSION AND DISTRIBUTION↗