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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

New procedure for evaluation of U(3) coupling and recoupling coefficients

A simple method to calculate Wigner coupling coefficients and Racah recoupling coefficients for U(3) in two group–subgroup chains is presented. While the canonical U(3) coupling and recoupling coefficients are applicable to any system that respects U(3) symmetry, the U(3) coupling coefficients are more specific to nuclear structure studies. This new procedure precludes the use of binomial coefficients and alternating sums which were used in the 1973 formulation of Draayer and Akiyama, and in so doing provides a faster and more accurate determination of any and all required results. The resolution of the outer multiplicity is based on the null space concept of the U(3) generators proposed by Alex et al., whereas the inner multiplicity in the angular momentum subgroup chain is obtained from the dimension of the null space of the SO(3) raising operator. It is anticipated that a C++ library will ultimately be available for determining generic coupling and recoupling coefficients associated with both the canonical and the physical group–subgroup chains of U(3).

Cross-Coupling Reaction↗
DOE OSTI2024

Development of a plant carbon–nitrogen interface coupling framework in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0)

Plant and microbial nitrogen (N) dynamics and N availability regulate the photosynthetic capacity and capture, allocation, and turnover of carbon (C) in terrestrial ecosystems. Studies have shown that a wide divergence in representations of N dynamics in land surface models leads to large uncertainties in the biogeochemical cycle of terrestrial ecosystems and then in climate simulations as well as the projections of future trajectories. In this study, a plant C–N interface coupling framework is developed and implemented in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0). The main concept and structure of this plant C–N framework and its coupling strategy are presented in this study. This framework takes more plant N-related processes into account. The dynamic ratio (CNR) for each plant functional type (PFT) is introduced to consider plant resistance and adaptation to N availability to better evaluate the plant response to N limitation. Furthermore, when available N is less than plant N demand, plant growth is restricted by a lower maximum carboxylation capacity of RuBisCO (V c,max ), reducing gross primary productivity (GPP). In addition, a module for plant respiration rates is introduced by adjusting the respiration with different rates for different plant components at the same N concentration. Since insufficient N can potentially give rise to lags in plant phenology, the phenological scheme is also adjusted in response to N availability. All these considerations ensure a more comprehensive incorporation of N regulations to plant growth and C cycling. This new approach has been tested systematically to assess the effects of this coupling framework and N limitation on the terrestrial carbon cycle. Long-term measurements from flux tower sites with different PFTs and global satellite-derived products are employed as references to assess these effects. The results show a general improvement with the new plant C–N coupling framework, with more consistent emergent properties, such as GPP and leaf area index (LAI), compared to the observations. The main improvements occur in tropical Africa and boreal regions, accompanied by a decrease in the bias in global GPP and LAI by 16.3 % and 27.1 %, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Recent advances in coupled cluster computations of open-shell atomic nuclei

In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster approaches by computing binding energies and electric dipole polarizabilities in medium-mass calcium isotopes.

Marino, Francesco [Johannes Gutenberg Univ., Mainz↗
DOE OSTI2024

Readout optimization of multi-amplifier sensing charge-coupled devices for single-quantum measurement

The non-destructive readout capability of the Skipper Charge Coupled Device (CCD) has been demonstrated to reduce the noise limitation of conventional silicon devices to levels that allow single-photon or single-electron counting. The noise reduction is achieved by taking multiple measurements of the charge in each pixel. These multiple measurements come at the cost of extra readout time, which has been a limitation for the broader adoption of this technology in particle physics, quantum imaging, and astronomy applications. This work presents recent results of a novel sensor architecture that uses multiple non-destructive floating-gate amplifiers in series to achieve sub-electron readout noise in a thick, fully-depleted silicon detector to overcome the readout time overhead of the Skipper-CCD. This sensor is called the Multiple-Amplifier Sensing Charge-Coupled Device (MAS-CCD) can perform multiple independent charge measurements with each amplifier, and the measurements from multiple amplifiers can be combined to further reduce the readout noise. We will show results obtained for sensors with 8 and 16 amplifiers per readout stage in new readout operations modes to optimize its readout speed. The noise reduction capability of the new techniques will be demonstrated in terms of its ability to reduce the noise by combining the information from the different amplifiers, and to resolve signals in the order of a single photon per pixel. The first readout operation explored here avoids the extra readout time needed in the MAS-CCD to read a line of the sensor associated with the extra extent of the serial register. The second technique explore the capability of the MAS-CCD device to perform a region of interest readout increasing the number of multiple samples per amplifier in a targeted region of the active area of the device.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Air‐Ice‐Ocean Coupling During a Strong Mid‐Winter Cyclone: Observing Coupled Dynamic Interactions Across Scales

Abstract Arctic cyclones are key drivers of sea ice and ocean variability. During the 2019–2020 Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition, joint observations of the coupled air‐ice‐ocean system were collected at multiple spatial scales. Here, we present observations of a strong mid‐winter cyclone that impacted the MOSAiC site as it drifted in the central Arctic pack ice. The sea ice dynamical response showed spatial structure at the scale of the evolving and translating cyclonic wind field. Internal ice stress and ocean stress play significant roles, resulting in timing offsets between the atmospheric forcing and the ice response and post‐cyclone inertial ringing in the ice and ocean. Ice motion in response to the wind field then forces the upper ocean currents through frictional drag. The strongest impacts to the sea ice and ocean from the passing cyclone occur as a result of the surface impacts of a strong atmospheric low‐level jet (LLJ) behind the trailing cold front and changing wind directions between the warm‐sector LLJ and post cold‐frontal LLJ. Impacts of the cyclone are prolonged through the coupled ice‐ocean inertial response. Local impacts of the approximately 120 km wide LLJ occur over a 12 hr period or less and at scales of a kilometer to a few tens of kilometers, meaning that these impacts occur at combined smaller spatial scales and faster time scales than most satellite observations and coupled Earth system models can resolve.

Meteorology & Atmospheric Sciences↗
DOE OSTI2026

A novel approach to RF power coupling in Radio-Frequency Quadrupole (RFQ) structures: built-in coaxial double-loop coupling port

Efficient and reliable RF power couplers in accelerating cavities require precise impedance matching and mechanical stability to ensure optimal beam energy transfer. In radio-frequency quadrupole (RFQ) accelerators, power is commonly delivered using waveguide iris or coaxial loop couplers. Iris couplers can handle high RF power but lack tunability, while coaxial loop couplers offer tuning flexibility but are limited in power handling and thermal performance. We propose a new RFQ power coupling concept utilizing a single input coaxial center-fed double-loop antenna built into a vane in an RFQ structure . The design integrates back-to-back loops into the RFQ vanes, fed by a TEM coaxial transmission line with standard 50-Ω characteristic impedance. The configuration can allow straightforward and easy ceramic window replacement without retuning, and coupling strength is adjusted with protruding tuning rods. Numerical simulations, performed with both a simplified RFQ model and the Spallation Neutron Source RFQ, demonstrate improved RF performance and reduced dipole mode excitation. The results establish the coaxial double-loop coupler as a practical alternative for high-power RFQ coupling applications.

Lee, Sung-Woo [ORNL] (ORCID:000000030915835X)↗
DOE OSTI2025

Disentangling atmospheric, hydrological, and coupling uncertainties in compound flood modeling within a coupled Earth system model

Compound riverine and coastal flooding is usually driven by complex interactions among meteorological, hydrological, and ocean extremes. However, existing efforts to model this phenomenon often do not integrate hydrological processes across atmosphere–land–river–ocean systems, leading to substantial uncertainties that have not been fully examined. To bridge this gap, we leverage the new capabilities of the Energy Exascale Earth System Model (E3SM) that enable a multi-component framework that integrates coastally refined atmospheric, terrestrial, and oceanic components. We evaluate compound uncertainties arising from two-way land–river–ocean coupling in E3SM and track the cascading meteorological and hydrological uncertainties through ensemble simulations over the Delaware River basin and estuary during Hurricane Irene (2011). Our findings highlight the importance of two-way river–ocean coupling to compound flood modeling and demonstrate E3SM's capability in capturing compound flood extent near the coast, with a hit rate over 0.75. Our study shows the growing uncertainties that transition from atmospheric forcings to flood distribution and severity. Furthermore, an analysis based on artificial neural networks is used to assess the roles of hydrological drivers, such as infiltration and soil moisture, in the generation of compound flooding. The response of compound floods to tropical cyclones (TCs) is found to be susceptible to these often overlooked drivers. For instance, the flooded area could increase more than 2-fold (∼2.4) if Hurricane Irene were preceded by an extreme antecedent soil moisture condition (AMC). The results not only support the use of a multi-component framework for interactive flooding processes, but also underscore the necessity of broader definitions of compound flooding that encompass the simultaneous occurrence of intense precipitation, storm surge, and high AMC during TCs.

Feng, Dongyu [Pacific Northwest National Laborator↗
DOE OSTI2026

Methyl Viologen Lead Iodide for Photocatalytic Reductive Coupling of Aromatic Carbonyls via Proton-Coupled Electron Transfer

Organic–inorganic metal halides (OIMHs) have emerged as promising photocatalysts for organic transformations due to their excellent optoelectronic properties. However, their instability, particularly under protic conditions, has limited their broader applications. Here, we report that a facilely prepared methyl viologen lead iodide (MVPb 2 I 6 ) powder can efficiently catalyze the visible-light-driven reductive coupling of aromatic aldehydes and ketones in protic solvents. Remarkably, MVPb 2 I 6 retains its structural integrity after photoreduction, highlighting its robustness. These results suggest that incorporating quaternary pyridinium cations into the OIMHs can enhance their stability and expand their applicability in photocatalytic organic synthesis.

organic-inorganic hybrid composites↗
DOE OSTI2024

Proton-Coupled Electron Transfer Mechanisms for CO 2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine

Immobilized cobalt phthalocyanine (CoPc) is a highly promising architecture for the six-proton, six-electron reduction of CO 2 to methanol. This electroreduction process relies on proton-coupled electron transfer (PCET) reactions that can occur by sequential or concerted mechanisms. Immobilization on a conductive support such as carbon nanotubes or graphitic flakes can fundamentally alter the PCET mechanisms. We use density functional theory (DFT) calculations of CoPc adsorbed on an explicit graphitic surface model to investigate intermediates in the electroreduction of CO 2 to methanol. Our calculations show that the alignment of the CoPc and graphitic electronic states influences the reductive chemistry. These calculations also distinguish between charging the graphitic surface and reducing the CoPc and adsorbed intermediates as electrons are added to the system. This analysis allows us to identify the chemical transformations that are likely to be concerted PCET, defined for these systems as the mechanism in which protonation of a CO 2 reduction intermediate is accompanied by electron abstraction from the graphitic surface to the adsorbate without thermodynamically stable intermediates. Furthermore, this work establishes a mechanistic pathway for methanol production that is consistent with experimental observations and provides fundamental insight into how immobilization of the CoPc impacts its CO 2 reduction chemistry.

Adsorption↗
DOE OSTI2025

Radiative corrections relating leptoquark-fermion couplings probed at low and high energy

Scalar leptoquarks (LQ) with masses between 2 TeV and 50 TeV are prime candidates to explain deviations between measurements and Standard-Model predictions in decay observables of b-flavored hadrons (“flavor anomalies”). Explanations of low-energy data often involve $\mathcal{O}$ (1) LQ-quark-lepton Yukawa couplings, especially when collider bounds enforce a large LQ mass. This calls for the calculation of radiative corrections involving these couplings. Studying such corrections to LQ-mediated b → cτν and b → sℓ + ℓ − amplitudes, we find that they can be absorbed into finite renormalizations of the LQ Yukawa couplings. If one wants to use Yukawa couplings extracted from low-energy data for the prediction of on-shell LQ decay rates, one must convert the low-energy couplings to their high-energy counterparts, which subsume the corrections to the on-shell LQ-quark-lepton vertex. We present compact formulae for these correction factors and find that in scenarios with S 1 , R 2 , or S 3 LQ the high-energy coupling is always smaller than the low-energy one, which weakens the impact of collider data on the determination of the allowed parameter spaces. For the R 2 scenario addressing b → cτν, in which one of the two involved Yukawa coupling must be significantly larger than 1, we find this coupling reduced by 15% at high energy. If both S 1 and R 2 are present, the high-energy coupling can also be larger and the size of the correction is unbounded, because tree contribution and vertex corrections involve different couplings. We further present the conversion formula to the $\overline{MS}$ scheme for the Yukawa couplings of the S 3 scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Photo-induced non-collinear interlayer RKKY coupling in bulk Rashba semiconductors

Abstract The interplay between light-matter, spin-orbit, and magnetic interactions allows the investigation of light-induced magnetic phenomena that are otherwise absent without irradiation. We present our analysis of light-driven effects on the interlayer exchange coupling mediated by a bulk Rashba semiconductor in a magnetic multilayer. The collinear magnetic exchange coupling mediated by the photon-dressed spin-orbit coupled electrons of BiTeI develops light-induced oscillation periods and displays new decay power laws, both of which are enhanced with an increasing light-matter coupling. For magnetic layers with non-collinear magnetization, we find a non-collinear magnetic exchange coupling uniquely generated by light-driving of the multilayer. As the non-collinear magnetic exchange coupling mediated by the photon-dressed electrons of BiTeI is unique to the irradiated system and it is enhanced with increasing light-matter coupling, this effect offers a promising platform of investigation of light-driven effects on magnetic phenomena in spin-orbit coupled systems. In this platform, light properties, such as its intensity, can serve as external knobs for inducing non-collinear couplings of the interlayer exchange and for modulating the collinear couplings. Both of these effects signify the photo-generated modification in the spin textures of spin-orbit coupled electrons in BiTeI.

Physics↗
DOE OSTI2024

West African Monsoon System’s Responses to Global Ocean–Regional Atmosphere Coupling

This study explores the added value (AV) of a regional Earth system model (ESM) compared to an atmosphere-only regional climate model (RCM) in simulating West African monsoon (WAM) rainfall. The primary goals are to foster discussions on the suitability of coupled RCMs for WAM projections and deepen our understanding of ocean–atmosphere coupling’s influence on the WAM system. The study employs results from dynamical downscaling of the ERA-Interim reanalysis and Max Plank Institute ESM, low resolution (MPI-ESM-LR), by two RCMs, atmosphere only (REMO) and REMO coupled with Max Planck Institute Ocean Model (MPIOM) (ROM), at ~25-km horizontal resolution. Results show that in regions distant from coupling domain boundaries such as West Africa (WA), constraint conditions from ERA-Interim are more beneficial than coupling effects. REMO, reliant on oceanic sea surface temperatures (SSTs) from observations and influenced by ERA-Interim, is biased under coupling conditions, although coupling offers potential advantages in representing heat and mass fluxes. Contrastingly, as intended, coupling improves SSTs and monsoon fluxes’ relationships under ESM-forced conditions. In this latter case, the coupling features a dipole-like spatial structure of AV, improving precipitation over the Guinea Coast but degrading precipitation over half of the Sahel. Our extensive examination of physical processes and mechanisms underpinning the WAM system supports the plausibility of AV. Additionally, we found that the monsoonal dynamics over the ocean respond to convective activity, with the Sahara–Sahel surface temperature gradient serving as the maintenance mechanism. While further efforts are needed to enhance the coupled RCM, we advocate for its use in the context of WAM rainfall forecasts and projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

BlueCRAB Domain Overlapping Coupling: Theory & Verification

Coupling low- and high-fidelity codes is a useful way to model complex engineering systems. Thanks to the high-fidelity code, complex phenomena can be resolved in areas of the system where this is required, yet the efficiency of the lower-fidelity code is still retained in modeling the rest of the system. This document details the theory and implementation of coupling two different thermal-hydraulic codes: the system thermal-hydraulics (STH) code System Analysis Module (SAM) and the coarse-mesh computational fluid dynamics (CFD) code Pronghorn. Both applications are included in the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite and are based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. The domain overlapping (DO) coupling approach was adopted, as it offers proven advantages over more conventional domain decomposition methods. In the DO coupling, SAM provides Pronghorn with boundary conditions that depend on the system-level simulation of the entire plant. In return, the overlapping coupled SAM components–termed “surrogate components”–receive friction factors and source terms computed online based on the Pronghorn simulation. The framework is designed to be generic and enable coupling regardless of geometry and the number of inlet/outlet boundaries in the DO coupled domain. The developed method leads to consistent pressure drops, enthalpies, and scalar concentrations when comparing the coupled SAM and Pronghorn simulations. This document presents the DO coupling approach, along with two verification and two demonstration cases. The proposed problems explore different physical aspects relevant to nuclear reactor analysis, including buoyancy-driven flows, complex flow patterns, and multiple inlets and outlets. Periodically, new versions of this “BlueCRAB Domain Overlapping Coupling: Theory & Verification” report will be issued to reflect future developments and verification tests.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗