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DOE OSTI2023

Demonstrating the Transient System Impact of Cyber-Physical Events Through Scalable Transmission and Distribution (T&D) Co-Simulation

Modern power systems become more vulnerable to cyber threats due to their growing interconnectivity, interdependence, and complexity. Widespread deployment of distributed energy resources (DERs) further expands the threat landscape to the grid edge, where fewer cybersecurity protections exist. In this article, a systematic cyber-physical events demonstration, enabled by an integrated transmission, distribution, and communication co-simulation framework, is performed. It analyzes cyber risks to power grid under DER-enabled automatic generation control from different angles. Unlike existing works, the simulation captures millisecond-to-minutes frequency and voltage transient dynamics at a cross-region system scale.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Proliferation of Interstellar Plutonium into the Solar System

The astrophysical site of production of actinides in the galaxy has long been debated. Recently, neutron star mergers have been shown to produce actinides, though their contribution to the total amount is unknown. A second site, Type II supernovae, likely also contributes. The relative frequencies and production totals of these two sources lead to two very different and distinguishable predictions for the contemporary concentration of actinides in the local interstellar medium. This project was aimed at measuring live cosmological 244 Pu in lunar soil in order to infer the current interstellar concentration of Pu for comparison with the concentration inferred in the early solar system 4.5 billion years ago. This requires detecting Pu in lunar soil at a concentration of 10 4 – 10 5 atoms/g. We developed Pu separation and detection methodologies that exceed the current state of the art by ~100× and are now capable of making this extremely challenging measurement in principle. Based on that success we obtained a sample of lunar soil from the Apollo 17 mission. We have not yet analyzed it owing to difficulties in quantitatively and reproducibly transferring such minute quantities of Pu from the separation step to the analysis step. Once this technical issue is resolved we will be able to analyze the lunar soil.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Discovery of 15 A-F Main Sequence Pulsating Star Candidates

Delta Scuti stars, spanning spectral types A to F with masses between 1.5 and 2.5 solar masses, exhibit a complex mix of radial and non-radial pressure modes. This study focuses on 15 Delta Scuti, Gamma Doradus, and Hybrid candidate stars using TESS satellite photometry data with a time series of exposures ranging from 20 to 600 seconds across different sky regions. Employing the prewhitening technique via fast Fourier transforms, significant frequencies are extracted from light curves. Three approximation methods are used to estimate critical stellar parameters such as density, radius, and mass. This research also verifies the variability of these stars, which are currently not classified as variable in databases like SIMBAD.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Multifrequency Analysis of Favored Models for the Messier 87* Accretion Flow

Abstract The polarized images of the supermassive black hole Messier 87* (M87*) produced by the Event Horizon Telescope (EHT) provide a direct view of the near-horizon emission from a black hole accretion and jet system. The EHT theoretical analysis of the polarized M87* images compared thousands of snapshots from numerical models with a variety of spins, magnetization states, viewing inclinations, and electron energy distributions, and found a small subset consistent with the observed image. In this article, we examine two models favored by EHT analyses: a magnetically arrested disk with moderate retrograde spin and a magnetically arrested disk with high prograde spin. Both have electron distribution functions that lead to strong depolarization by cold electrons. We ray trace five snapshots from each model at 22, 43, 86, 230, 345, and 690 GHz to forecast future very long baseline interferometry (VLBI) observations and examine limitations in numerical models. We find that even at low frequencies where optical and Faraday rotation depths are large, approximately rotationally symmetric polarization persists, suggesting that shallow depths dominate the polarization signal. However, morphology and spectra suggest that the assumed thermal electron distribution is not adequate to describe emission from the jet. We find 86 GHz images show a ringlike shape determined by a combination of plasma and spacetime imprints, smaller in diameter than recent results from the Global mm-VLBI Array. We find that the photon ring becomes more apparent with increasing frequency, and is more apparent in the retrograde model, leading to large differences between models in asymmetry and polarization structure.

Astronomy & Astrophysics↗

DOE OSTI2020

Stochastic Cooling with Strong Band Overlap

Up to present time the stochastic cooling was only tested and used at the microwave frequencies. Majority of these stochastic cooling systems operate without Schottky band overlap which greatly simplifies tuning of cooling systems and removes unwanted coupling between different cooling systems. A transition from the microwave stochastic cooling to the optical stochastic cooling or to the coherent electron cooling increases the central frequency of cooling systems by orders of magnitude and makes impossible a cooling system operation without overlap of Schottky bands. In this paper we consider how the band overlap affects the maximum cooling rate and the optimal gain.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Finite orbit width effects in large aspect ratio stellarators

New orbit-averaged equations for low collisionality neoclassical fluxes in large aspect ratio stellarators with mirror ratios close to unity are derived. The equations retain finite orbit width effects by employing the second adiabatic invariant $J$ as a velocity-space coordinate and they have been implemented in the orbit-averaged neoclassical code KNOSOS (Velasco et al. , J. Comput. Phys. , vol. 418, 2020, 109512; Velasco et al. , Nucl. Fusion , vol. 61, 2021, 116013). The equations are used to study the $1/\nu$ regime and the lower collisionality regimes. For generic large aspect ratio stellarators with mirror ratios close to unity, as the collision frequency decreases, the $1/\nu$ regime transitions directly into the $\nu$ regime, without passing through a $\sqrt {\nu }$ regime. An explicit formula for the neoclassical fluxes in the $\nu$ regime is obtained. The formula includes the effect of particles that transition between different types of wells. While these transitions produce stochastic scattering independent of the value of the collision frequency in velocity space, the diffusion in real space remains proportional to the collision frequency. The $\sqrt {\nu }$ regime is only recovered in large aspect ratio stellarators close to omnigeneity: large aspect ratio stellarators with large mirror ratios and optimized large aspect ratio stellarators with mirror ratios close to unity. Neoclassical transport in large aspect ratio stellarators with large mirror ratios can be calculated with the orbit-averaged equations derived by Calvo et al. ( Plasma Phys. Control. Fusion , vol. 59, 2017, 055014). In these stellarators, the $\sqrt {\nu }$ regime exists in the collisionality interval $(a/R) \ln (R/a) \ll \nu _{ii} R a/\rho _i v_{ti} \ll R/a$ . In optimized large aspect ratio stellarators with mirror ratios close to unity, the $\sqrt {\nu }$ regime occurs in an interval of collisionality that depends on the deviation from omnigeneity $\delta$ : $\delta ^{2} |\ln \delta | \ll \nu _{ii} R a/\rho _i v_{ti} \ll 1$ . Here, $\nu _{ii}$ is the ion–ion collision frequency, $\rho _i$ and $v_{ti}$ are the ion gyroradius and thermal speed, and $a$ and $R$ are the minor and major radii.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Future Intensity‐Duration‐Frequency Curves of Extreme Precipitation in the Midwest United States From Convection‐Permitting Modeling

Abstract During the last four decades, global warming has statistically significant intensified extreme precipitation events in the Midwestern United States (defined here as the region covering Illinois, Indiana, Ohio, and Kentucky), leading to increased risks to human life, property, and infrastructure. To enable climate change adaptation and resilience across various economic and social sectors in this region, updated information about future climate changes, specifically at finer spatial scales, is essential. Leveraging a new 150‐year dynamical downscaling data set at convection‐permitting resolution, this study introduces a framework to construct the projected future intensity‐duration‐frequency (IDF) curves of heavy precipitation, which are prominent tools for infrastructure design and water resources management. This framework generates IDF curves at both sub‐daily and multi‐day duration utilizing hourly in situ observations as well as quantile‐based statistical techniques in bias‐correction and return levels selection. The assumption of non‐stationarity in the distribution parameter fitting process is also implemented in this workflow. Compared to historical IDF curves for 1980–2022, future projected IDF curves for 2058–2100 under Representative Concentration Pathway (RCP) 4.5 and RCP 8.5 scenarios indicate an average intensity increase of approximately 15% and 25%, respectively, across 74 stations, considering both annual and seasonal timescales. Future projections suggest that extreme precipitation events may become more severe across six investigated return periods, with longer return periods showing a greater increase. The frequency of future extreme precipitation events in the Midwest region is also projected to double. Furthermore, current results reveal spatial heterogeneity of future trends across stations owing to the high‐resolution input data set. Plain Language Summary This study investigates the evolving nature of extreme precipitation events in the Midwestern United States under a changing climate. By leveraging a high‐resolution dynamical downscaling data set, we construct projected intensity‐duration‐frequency (IDF) curves for future extreme rainfall events. These curves serve as vital tools for infrastructure planning and water resource management. Our analysis reveals a significant increase in both the intensity and frequency of extreme precipitation events in the region. Future projected IDF curves for the late century indicate an average intensity increase of approximately 15%–25% compared to historical values. Moreover, the frequency of such events is expected to double. Spatial heterogeneity in future trends is observed across different stations within the Midwest, highlighting the importance of high‐resolution modeling in capturing localized climate variability. These findings underscore the urgent need for climate adaptation strategies to mitigate the increasing risks associated with extreme precipitation events in the region. Key Points This study introduces a workflow to construct future intensity‐duration‐frequency (IDF) curves over the Midwest United States using a new convection‐permitting modeling data set The current IDF construction workflow reproduces well the historical observed IDF 30 curves in summer months with median relative errors of 2.4% among 74 stations and 6 investigated durations The projected IDF curves show diverse future trends of extreme precipitation across stations, with intensity increases of approximately 15% and 25% under RCP4.5 and RCP8.5 climate scenarios, respectively, and a doubling of frequency on average

Nguyen, Trung↗

DOE OSTI2020

Flat Bands and Chiral Optical Response of Moiré Insulators

Here, we present a low-energy model describing the reconstruction of the electronic spectrum in twisted bilayers of honeycomb crystals with broken sublattice symmetry. The resulting moiré patterns are classified into two families with different symmetry. In both cases, flat bands appear at relatively large angles without any magic-angle condition. Transitions between them give rise to sharp resonances in the optical absorption spectrum at frequencies well below the gap of the monolayer. Owing to their chiral symmetry, twisted bilayers display circular dichroism, that is, different absorption of left and right circularly polarized light. This optical activity is a nonlocal property determined by the stacking. In hexagonal boron nitride, sensitivity to the stacking leads to strikingly different circular dichroism in the two types of moirés. Our calculations exemplify how subtle properties of the electronic wave functions, encoded in current correlations between the layers, control physical observables of moiré materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Orientation and Conformation of Proteins at the Air–Water Interface Determined from Integrative Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy

Understanding the assembly of proteins at the air-water interface (AWI) informs the formation of protein films, emulsion properties, and protein aggregation. Determination of protein conformation and orientation at an interface is difficult to resolve with a single experimental or simulation technique alone. To date, the interfacial structure of even one of the most widely studied proteins, lysozyme, at the AWI remains unresolved. Here in this study, molecular dynamics (MD) simulations are used to determine if the protein adopts a side-on, head-on, or axial orientation at the AWI with two different forcefields, GROMOS-53a6 + SPC/E and a99SB-disp + TIP4P-D. Vibrational sum frequency generation (SFG) spectroscopy experiments and spectral SFG calculations validate consistency between the structure determined from MD and experiments. Overall, we show with strong agreement that lysozyme adopts an axial conformation at pH 7. Further, we provide molecular-level insight as to how pH influences the binding domains of lysozyme resulting in side-on adsorption near the isoelectric point of the lysozyme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Theoretical study of the crystal and electronic properties of α - RuI 3

The material α-RuCl 3 , with a two-dimensional Ru honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid. Recently, a new honeycomb material, α-RuCl 3 , was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from α-RuCl 3 , α-RuI 3 was reported to be a paramagnetic metal without long-range magnetic order down to 0.35 K. Here, the structural and electronic properties of the quasi-two-dimensional α-RuI 3 are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer R$\bar{3}$ (No. 148) structure is found to be the most likely stacking order for α-RuI 3 along the c axis. Furthermore, both R$\bar{3}$ and P$\bar{3}$1c are dynamically stable because no imaginary frequency modes were obtained in the phononic dispersion spectrum without Hubbard U. Moreover, the different physical behavior of α-RuI 3 compared to α-RuCl 3 can be understood naturally. The strong hybridization between Ru 4d and I 5p orbitals decreases the “effective” atomic Hubbard repulsion, leading the electrons of RuI3 to be less localized than in RuCl 3 . As a consequence, the effective electronic correlation is reduced from Cl to I, leading to the metallic nature of α-RuI 3 . Based on the DFT+U (Ueff=2 eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for α-RuCl 3 and, with the same procedure, a metallic behavior for α-RuI 3 , in good agreement with experimental results. Furthermore, when introducing large (unrealistic) U eff =6 eV, the spin-orbit Mott gap opens in α-RuI 3 as well, supporting the physical picture we are proposing. Our results provide guidance to experimentalists and theorists working on two-dimensional transition metal tri-iodide layered materials.

2-dimensional systems↗

DOE OSTI2025

Atomic-scale imaging of frequency-dependent phonon anisotropy

Directly visualizing vibrational anisotropy in individual phonon modes is essential for understanding a wide range of intriguing optical, thermal and elastic phenomena in materials. Although conventional optical and diffraction techniques have been used to estimate vibrational anisotropies, they fall short in achieving the spatial and energy resolution necessary to provide detailed information. Here, we introduce a new form of momentum-selective electron energy-loss spectroscopy, which enables the element-resolved imaging of frequency- and symmetry-dependent vibrational anisotropies with atomic resolution. Vibrational anisotropies manifest in different norms of orthogonal atomic displacements, known as thermal ellipsoids. Using the centrosymmetric strontium titanate as a model system, we observed two distinct types of oxygen vibrations with contrasting anisotropies: oblate thermal ellipsoids below 60 meV and prolate ones above 60 meV. In non-centrosymmetric barium titanate, our approach can detect subtle distortions of the oxygen octahedra by observing the unexpected modulation of q-selective signals between apical and equatorial oxygen sites near 55 meV, which originates from reduced crystal symmetry and may also be linked to ferroelectric polarization. These observations are quantitatively supported by theoretical modelling, which demonstrates the reliability of our approach. The measured frequency-dependent vibrational anisotropies shed new light on the dielectric and thermal behaviours governed by acoustic and optical phonons. Furthermore, the ability to visualize phonon eigenvectors at specific crystallographic sites with unprecedented spatial and energy resolution opens new avenues for exploring dielectric, optical, thermal and superconducting properties.

Ferroelectrics and multiferroics↗

DOE OSTI2025

A Comparative Study of Cloud Properties Between Northern and Southern High Latitudes Based on ARM Observations and EAMv2 Simulations

Earth's high-latitude regions show a considerable amount of cloud coverage, which significantly affects global radiation budgets. Here, in this study, we examine ground- and ship-based remote sensing observations from two Atmospheric Radiation Measurement (ARM) field campaigns conducted in the high-latitude regions of Northern and Southern Hemispheres (NH and SH). A comparison of macrophysical properties for low, mid-level, high, and deep clouds shows that the cloud top heights and thickness values are higher in the Arctic for each cloud type compared with the Southern Ocean and Antarctic regions, possibly due to higher sea surface temperatures in the north Atlantic. The Arctic also shows lower ice phase occurrence frequencies compared with the SH high latitudes for low clouds. For high, mid-level and deep clouds, the cloud phase distributions as a function of temperature show small geographical variabilities. The observations are then compared with the Department of Energy (DOE) Energy Exascale Earth System Model (E3SM) to evaluate the representations of these cloud properties. Here, the results show that the model captures cloud base and top heights well and reproduces the differences in cloud macrophysical properties between the two hemispheres. But the model underestimates ice phase frequencies for all cloud types. Such model cloud phase bias is strongly correlated with positive relative humidity biases and negative aerosol number concentration biases, indicating an important role of relative humidity and aerosols in modulating cloud phase partitioning in the model.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Observation of a dipole-bound excited state in 4-ethynylphenoxide and comparison with the quadrupole-bound excited state in the isoelectronic 4-cyanophenoxide

Negative ions do not possess Rydberg states, but can have Rydberg-like nonvalence excited states near the electron detachment threshold, including dipole-bound states (DBSs) and quadrupole-bound states (QBSs). While DBSs have been studied extensively, quadrupole-bound excited states have been more rarely observed. 4-cyanophenoxide (4CP – ) was the first anion observed to possess a quadrupole-bound exited state 20 cm-1 below its detachment threshold. Here we report the observation of a DBS in the isoelectronic 4-ethynylphenoxide anion (4EP – ), providing a rare opportunity to compare the behaviors of a dipole-bound and a quadrupole-bound excited state in a pair of very similar anions. Photodetachment spectroscopy (PDS) of cryogenically-cooled 4EP – reveals a DBS 76 cm -1 below its detachment threshold. Photoelectron spectroscopy (PES) at 266 nm shows that the electronic structure of 4EP – and 4CP – are nearly identical. The observed vibrational features in both the PDS and PES, as well as autodetachment from the nonvalence excited states, are also found to be similar for both anions. However, resonant two-photon detachment (R2PD) from the bound vibrational ground state is observed to be very different for the DBS in 4EP – and the QBS in 4CP – . The R2PD spectra reveal that decays take place from both the DBS and QBS to the respective anion ground electronic states within the 5 ns detachment laser pulse due to internal conversion followed by intramolecular vibrational redistribution (IVR), but the decay mechanisms appear to be very different. In the R2PD spectrum of 4EP – , we observe strong threshold electron signals, which are due to detachment, by the second photon, of highly rotationally excited anions resulted from the decay of the DBS. On the other hand, in the R2PD spectrum of 4CP – we observe well-resolved vibrational peaks due to the three lowest-frequency vibrational modes of 4CP – , which are populated from the decay of the QBS. Here, the different behaviors of the R2PD spectra suggest unexpected differences between the relaxation mechanisms of the dipole-bound and quadrupole-bound excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Causal interaction in high frequency turbulence at the biosphere–atmosphere interface: Structural behavior

High-frequency (e.g., 10 Hz) eddy covariance measurements are typically used to estimate fluxes at the land–atmosphere interface at timescales of 15–60 min. These multivariate data contain information about the interdependency at high frequency between the interacting variables such as wind, humidity, temperature, and CO 2⁠ . We use data at 10 Hz from an eddy covariance instrument located at 25 m above agricultural land in the Midwestern US, which offers an opportunity to move beyond the traditional spectral analyses to explore causal dependency among variables. In this study, we quantify the structure of inter-dependencies of interacting variables at high frequency represented by a directed acyclic graph (DAG). We compare DAGs to investigate changes in structural differences in causal interactions. We then apply a distance-based classification and -means clustering approach to identify the evolution of the causal structure represented by a DAG. Our method selects an unbiased number of clusters of similar structures and characterizes the similarities and differences between them. We explore a range of dynamic behavior using data from a clear sky day and during a solar eclipse in 2017. Our results show well-defined clusters of similar causal dependencies as the system evolves. Furthermore, our approach provides a methodological framework to understand how causal dependence in turbulence manifests in high-frequency data when represented through a DAG.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Evaluating Atmospheric River Impacts on Energy and Moisture Transport in the Arctic Using Different Detection Algorithms

Atmospheric rivers (ARs) significantly impact the Arctic climate system by enhancing atmospheric heat and moisture transport and altering the local energy budget. Developing AR detection tools (ARDTs) is critical yet challenging. This study evaluates 12 ARDTs in the Arctic to assess their performance in representing atmospheric heat (represented by moist static energy) and moisture transport, as well as surface downward longwave radiation (LWD) and precipitation impacts, spanning 2000 to 2019 using ERA5 reanalysis. We find that AR occurrence frequency in the Arctic varies widely, from less than 1% to over 13%, depending on the ARDT. This variability leads to differences in contributions to poleward atmospheric heat (<1%–33%) and moisture (<1%–49%) transport. The highest AR frequency, and corresponding contributions to atmospheric heat and moisture transport, occurs over the Atlantic sector during non-summer seasons for most ARDTs. This region aligns with the primary poleward moisture pathway and the end of climatological mid-latitude storm tracks, highlighting strong connections between Arctic ARs and mid-latitude cyclones. ARs induce significant LWD anomalies, largest in winter, smallest in summer, and also substantially contribute to the seasonal precipitation. Global ARDTs detect fewer ARs with larger anomalies (>100 W m−2 in higher Arctic), but contribute <1% to seasonal climatological LWD and precipitation. In contrast, polar-specific ARDTs detect higher AR occurrences and account for up to 16% of seasonal LWD and 41% precipitation. This suggests that algorithms emphasizing extreme events with large anomalies do not necessarily indicate a large climate radiative and precipitation impact.

Zhang, Chen [University of Colorado, Boulder, CO (↗

DOE OSTI2021

Performance Testing and Assessment of Protection Scheme Using Real-Time Hardware-in-the-Loop and IEC 61850 Standard

The main challenge of the microgrid is to design a suitable protection scheme due to the complexity of the architecture of the microgrid. The importance of the proposed protection technique is threefold. First, it presents a co-simulation platform to integrate between a simulated model on power system computer aided design (PSCAD)/real time digital simulator computer aided design (RSCAD) software’s and physical devices schweitzer engineering laboratories (SEL) 421-7 relays to protect the microgrid that includes different resources connected based on inverter interface. Second, it presents a comprehensive hardware/software setup to test the protective relays in a closed loop system and shows how to configure the protective relay’s International Electrotechnical Commission 61850 communications. Third, IEEE 1588 standard is used to provide sub nanoseconds latency between the simulated model that emulated on real time digital simulator (RTDS) and the external devices. Also, the measurement signals are synchronized between RTDS and the external devices using giga-transceiver synchronization card (GTSYNC) interface card and SEL-2488 satellite-synchronized network clock. The results showed that the co-simulation infrastructure introduces a highly dependable design, analysis, and testing environment for cyber and physical data flow in the system. Besides that, the voltages at ac/dc sides and frequency at fault condition were maintained due to the energy storage device contributions at different modes of operation.

42 ENGINEERING↗

DOE OSTI2023

Development of Multiresolution Capabilities for the Holistic Energy Resource Optimization Network (HERON) tool A progress update

INL researchers work on technoeconomic analyses for integrated energy systems (IES) using the Framework for Optimization of ResourCes and Economics (FORCE). Within FORCE, researchers use the Holistic Energy Resource Optimization Network (HERON) tool to conduct optimization of grid portfolios under uncertain market conditions. These optimizations determine optimal capacities for all IES components and strategies for resource dispatch which maximize some economic metric (e.g., net present value). Resource dispatch occurs on finer timescales (typically hours) and thus are asked to respond to a given time series (e.g. hourly load demand profiles for a grid, or pre-determined electricity prices). Volatile and complex bidding dynamics as well as poorly forecasted weather events within deregulated markets add uncertainty to the time series; FORCE can address this uncertainty by training a reduced order model on historical time series and generate unique synthetic time series which represent individual scenarios or realizations of the market. The IES configuration can be simulated under these different sampled realizations and a stochastic optimization is conducted which optimizes the expected value of the desired economic metric. The training of a synthetic time series generator is limited by the chosen time resolution; dynamics can occur on different time scales. Seasonal demand trends can dominate faster dynamical events (such as power outages from certain sectors or severe weather events) which might not get captured correctly by the trained model. In this report, we investigate different ways of addressing the training and generation of time series on multiple time scales using three main algorithms: wavelet decomposition, dynamic mode decomposition, and generative adversarial networks for time series. We demonstrate a time series analysis that yields information on not just the frequency space but also temporal space: where a fast Fourier transform can provide what frequencies dominate, the new algorithms can provide when the frequencies dominate as well. These analyses can help improve IES optimization by allowing researchers to couple simulations at different timescales when it is most needed - seasonal, day-ahead, and real time optimization - with greater computational efficiency. Future work will include implementation of a subset of the proposed algorithms into the FORCE toolset and application of these analyses into multiple timescale optimization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Measuring Relative Energies of Ligand Binding Conformations on Nanocluster Surfaces with Temperature-Dependent FTIR Spectroscopy

We present a method to measure relative energies between binding conformations of carboxylate ligands on InP magic-sized clusters in solution. Using Markov chain Monte Carlo global fitting analysis on temperature-dependent vibrational spectra of cluster-bound ligands, we observe significantly different relative energies between various bidentate and monodentate binding motifs. Relative to the monodentate motif, the chelating conformation is 0.7 ± 0.3 kcal/mol more stable and the syn–syn bridging conformation is 1.1 ± 0.5 kcal/mol more stable, but the syn–anti bridging conformation exhibits no significant difference. Our results demonstrate that the relative energy between monodentate-bound carboxylates and unbound carboxylic acids is 4.52 ± 0.05 kcal/mol, or 1582 ± 19 cm –1 , nearly identical to the carboxylate asymmetric stretching frequency. Here, we suggest that the ligand vibrational energy may play a key role in ligand dissociation by compensating for energy differences between bound and dissociated ligand states. This approach gives important experimental insights into ligand binding and can inform future nanocrystal surface engineering.

Conformation↗