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At least 1,513 records · Page 84

Stereoscopic high-speed microscopy to understand transient internal flow processes in high-pressure nozzles

The flow and cavitation behavior inside fuel injectors is known to affect spray development, mixing and combustion characteristics. We discuss that while diesel fuel injectors with converging and hydro-eroded holes are generally known to limit cavitation and feature higher discharge coefficients during the steady period of injection, less is known about the flow during transient periods corresponding to needle opening and closing. Multiple injection strategies involve short injections, multiplying these aspects and giving them a growing importance as part of the fuel delivery process. In this study, single-hole transparent nozzles were manufactured with the same hole inlet radius and diameter as the Engine Combustion Network Spray D nozzle, mounted to a modified version of a common-rail Spray A injector body and needle. Needle opening and closing periods were visualized with stereoscopic high-speed microscopy at injection pressures relevant to modern diesel engines. Time-resolved sac pressure was extracted via elastic deformation analysis of the transparent nozzles. Sources of cavitation were observed and tracked, enabling the identification of a gas exchange process after the end of injection with ingestion of chamber gas into the sac and orifice. We observed that the gas exchange contributed widely to disrupting the start of injection and outlet flow during the subsequent injection event.

42 ENGINEERING↗

Coherence Spectroscopy in the Condensed Phase: Insights into Molecular Structure, Environment, and Interactions

The role of coherences, or coherently excited superposition states, in complex condensed-phase systems has been the topic of intense interest and debate for a number of years. In many cases, coherences have been utilized as spectators of ultrafast dynamics or for identifying couplings between electronic states. In rare cases, they have been found to drive excited state dynamics directly. Interestingly though, the utilization of coherences as a tool for high-detail vibronic spectroscopy has largely been overlooked until recently, despite their encoding of key information regarding molecular structure, electronically sensitive vibrational modes, and intermolecular interactions. Furthermore, their detection in the time domain makes for a highly comprehensive spectroscopic technique wherein the phase and dephasing times are extracted in addition to amplitude and intensity, an element not afforded in analogous frequency domain “steady-state” measurements. However, practical limitations arise in disentangling the large number of coherent signals typically accessed in broadband nonlinear spectroscopic experiments, often complicating assignment of the origin and type of coherences generated. Two-dimensional electronic spectroscopy (2DES) affords an avenue by which to disperse and decompose the large number of coherent signals generated in nonlinear experiments, facilitating the assignment of various types of quantum coherences. 2DES takes advantage of the broad bandwidth necessary for achieving the high time resolution desired for ultrafast dynamics and coherence generation by resolving the excitation axis to detect all excitation channels independently. This feature is beneficial for following population dynamics such as electronic energy transfer, and 2DES has become the choice method for such studies. Simultaneously, coherences arise as oscillations at well-defined coordinates across the 2D map often atop those evolving population signals. By isolating the coherent contribution to the 2DES data and Fourier transforming along the population time, a 3D spectral representation of the coherent 2D data is generated, and coherences are then ordered by their oscillation frequency, ν2. Individual coherences can then be selected by their frequency and evaluated via their distinct “2D coherence” spectra, yielding a significantly more distinctive set of spectroscopic signatures over other 1D methodologies and single-point 2DES analysis. Given that coherences of different origin result in unique 2D coherence spectra, these characteristics can be catalogued and compared directly against experiment for prompt assignment, a strategy not afforded by traditional 2DES analysis. In this Account, a structure-driven time-independent spectral model is discussed and employed to compare the 2D fingerprints of various coherences to experimental 2D coherence spectra. The frequency-domain approach can easily integrate ab initio derived vibronic parameters, and its correspondence with experimental coherence spectra of a model compound is demonstrated. Several examples and applications are discussed herein, from 2D Franck–Condon analysis of a model compound, to identifying the signatures of interpigment vibronic coupling in a photosynthetic light-harvesting complex. The 3D spectral approach to 2DES provides remarkable spectroscopic detail, in turn leading to new insights in molecular structure and interactions, which complement the time-resolved dynamics simultaneously recorded. The approach presented herein has the potential to distill down the convoluted set of nonlinear signals appearing in 2D coherent spectra, making the technique more amenable to high-detail vibronic spectroscopy in inherently complex condensed phase systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Emergence of high piezoelectricity from competing local polar order-disorder in relaxor ferroelectrics

Relaxor ferroelectrics are known for outstanding piezoelectric properties, finding a broad range of applications in advanced electromechanical devices. Decoding the origins of the enhanced properties, however, have long been complicated by the heterogeneous local structures. Here, we employ the advanced big-box refinement method by fitting neutron-, X-ray-based total scattering, and X-ray absorption spectrum simultaneously, to extract local atomic polar displacements and construct 3D polar configurations in the classical relaxor ferroelectric Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 . Our results demonstrate that prevailing order-disorder character accompanied by the continuous rotation of local polar displacements commands the composition-driven global structure evolution. The omnidirectional local polar disordering appears as an indication of macroscopic relaxor characteristics. Combined with phase-field simulations, it demonstrates that the competing local polar order-disorder between different states with balanced local polar length and direction randomness leads to a flattening free-energy profile over a wide polar length, thus giving rise to high piezoelectricity. Our work clarifies that the critical structural feature required for high piezoelectricity is the competition states of local polar rather than relaxor.

42 ENGINEERING↗

Big Data Analytics for Long-Term Meteorological Observations at Hanford Site

A growing number of physical objects with embedded sensors with typically high volume and frequently updated data sets has accentuated the need to develop methodologies to extract useful information from big data for supporting decision making. This study applies a suite of data analytics and core principles of data science to characterize near real-time meteorological data with a focus on extreme weather events. To highlight the applicability of this work and make it more accessible from a risk management perspective, a foundation for a software platform with an intuitive Graphical User Interface (GUI) was developed to access and analyze data from a decommissioned nuclear production complex operated by the U.S. Department of Energy (DOE, Richland, USA). Exploratory data analysis (EDA), involving classical non-parametric statistics, and machine learning (ML) techniques, were used to develop statistical summaries and learn characteristic features of key weather patterns and signatures. The new approach and GUI provide key insights into using big data and ML to assist site operation related to safety management strategies for extreme weather events. Specifically, this work offers a practical guide to analyzing long-term meteorological data and highlights the integration of ML and classical statistics to applied risk and decision science.

54 ENVIRONMENTAL SCIENCES↗

The COS Legacy Archive Spectroscopy Survey (CLASSY) Treasury Atlas

Far-ultraviolet (FUV; ~1200–2000 Å) spectra are fundamental to our understanding of star-forming galaxies, providing a unique window on massive stellar populations, chemical evolution, feedback processes, and reionization. The launch of the James Webb Space Telescope will soon usher in a new era, pushing the UV spectroscopic frontier to higher redshifts than ever before; however, its success hinges on a comprehensive understanding of the massive star populations and gas conditions that power the observed UV spectral features. This requires a level of detail that is only possible with a combination of ample wavelength coverage, signal-to-noise, spectral-resolution, and sample diversity that has not yet been achieved by any FUV spectral database. We present the Cosmic Origins Spectrograph Legacy Spectroscopic Survey (CLASSY) treasury and its first high-level science product, the CLASSY atlas. CLASSY builds on the Hubble Space Telescope (HST) archive to construct the first high-quality (S/N 1500 Å ≳ 5/resel), high-resolution (R ~ 15,000) FUV spectral database of 45 nearby (0.002 < z < 0.182) star-forming galaxies. The CLASSY atlas, available to the public via the CLASSY website, is the result of optimally extracting and coadding 170 archival+new spectra from 312 orbits of HST observations. The CLASSY sample covers a broad range of properties including stellar mass (6.2 < log M * (M ⊙ ) < 10.1), star formation rate (–2.0 < log SFR (M ⊙ yr –1 ) < +1.6), direct gas-phase metallicity (7.0 < 12+log(O/H) < 8.8), ionization (0.5 < O 32 < 38.0), reddening (0.02 < E(B – V) < 0.67), and nebular density (10 < n e (cm –3 ) < 1120). CLASSY is biased to UV-bright star-forming galaxies, resulting in a sample that is consistent with the z ~ 0 mass–metallicity relationship, but is offset to higher star formation rates by roughly 2 dex, similar to z ≳ 2 galaxies. This unique set of properties makes the CLASSY atlas the benchmark training set for star-forming galaxies across cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗

The Gaia-ESO survey: metal-rich bananas in the bulge

We analyze the kinematics of ∼2000 giant stars in the direction of the Galactic bulge, extracted from the Gaia-ESO survey in the region −10{sup ∘}≲ℓ≲10{sup ∘} and −11{sup ∘}≲b≲−3{sup ∘}. We find distinct kinematic trends in the metal-rich ([M/H]>0) and metal-poor ([M/H]<0) stars in the data. The velocity dispersion of the metal-rich stars drops steeply with latitude, compared to a flat profile in the metal-poor stars, as has been seen previously. We argue that the metal-rich stars in this region are mostly on orbits that support the boxy–peanut shape of the bulge, which naturally explains the drop in their velocity dispersion profile with latitude. The metal-rich stars also exhibit peaky features in their line of sight velocity histograms, particularly along the minor axis of the bulge. We propose that these features are due to stars on resonant orbits supporting the boxy–peanut bulge. This conjecture is strengthened through the comparison of the minor axis data with the velocity histograms of resonant orbits generated in simulations of buckled bars. The “banana” or 2:1:2 orbits provide strongly bimodal histograms with narrow velocity peaks that resemble the Gaia-ESO metal-rich data.

79 ASTRONOMY AND ASTROPHYSICS↗

Five groups of red giants with distinct chemical composition in the globular cluster NGC 2808

The chemical composition of multiple populations in the massive globular cluster (GC) NGC 2808 is addressed with the homogeneous abundance reanalysis of 140 red giant branch stars. UVES spectra for 31 stars and GIRAFFE spectra for the other giants were analyzed with the same procedures used for about 2500 giants in 23 GCs in our FLAMES survey, deriving abundances of Fe, O, Na, Mg, Si, Ca, Ti, Sc, Cr, Mn, and Ni. Iron, elements from α capture, and those in the Fe group do not show intrinsic scatter. On our UVES scale, the metallicity of NGC 2808 is [Fe/H] = −1.129±0.005±0.034 (± statistical ± systematic error) with σ = 0.030 (31 stars). The main features related to proton-capture elements are retrieved, but the improved statistics and the smaller associated internal errors allow us to uncover five distinct groups of stars along the Na–O anticorrelation. We observe large depletions in Mg, anticorrelated with enhancements of Na and also Si, suggestive of unusually high temperatures for proton captures. About 14% of our sample is formed by giants with solar or subsolar [Mg/Fe] ratios. Using the [Na/Mg] ratios, we confirm the presence of five populations with different chemical compositions that we call P1, P2, I1, I2, and E in order of decreasing Mg and increasing Na abundances. Statistical tests show that the mean ratios in any pair of groups cannot be extracted from the same parent distribution. The overlap with the five populations recently detected from UV photometry is good but not perfect, confirming that more distinct components probably exist in this complex GC.

79 ASTRONOMY AND ASTROPHYSICS↗

TU-D-209-03: Alignment of the Patient Graphic Model Using Fluoroscopic Images for Skin Dose Mapping

Purpose: The Dose Tracking System (DTS) was developed to provide realtime feedback of skin dose and dose rate during interventional fluoroscopic procedures. A color map on a 3D graphic of the patient represents the cumulative dose distribution on the skin. Automated image correlation algorithms are described which use the fluoroscopic procedure images to align and scale the patient graphic for more accurate dose mapping. Methods: Currently, the DTS employs manual patient graphic selection and alignment. To improve the accuracy of dose mapping and automate the software, various methods are explored to extract information about the beam location and patient morphology from the procedure images. To match patient anatomy with a reference projection image, preprocessing is first used, including edge enhancement, edge detection, and contour detection. Template matching algorithms from OpenCV are then employed to find the location of the beam. Once a match is found, the reference graphic is scaled and rotated to fit the patient, using image registration correlation functions in Matlab. The algorithm runs correlation functions for all points and maps all correlation confidences to a surface map. The highest point of correlation is used for alignment and scaling. The transformation data is saved for later model scaling. Results: Anatomic recognition is used to find matching features between model and image and image registration correlation provides for alignment and scaling at any rotation angle with less than onesecond runtime, and at noise levels in excess of 150% of those found in normal procedures. Conclusion: The algorithm provides the necessary scaling and alignment tools to improve the accuracy of dose distribution mapping on the patient graphic with the DTS. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.

60 APPLIED LIFE SCIENCES↗

Optimizing Desalination Operations for Energy Flexibility

Despite the value of energy optimization in desalination processes, modeling dynamic operations for monthly billing periods has remained a computational challenge. This work proposes a framework for energy flexibility optimization, which includes new modeling features for independent operation of parallel skids, start-up delays associated with chemical stabilization, the consideration of industrial energy tariff structures, and inclusion of hourly electrical carbon intensities. This is done using a modular and computationally efficient formulation that guarantees a globally optimal solution with standard optimization solvers. In this study, the approach is demonstrated in two distinct case studies: a seawater desalination plant in Santa Barbara, CA, and an indirect potable reuse facility in San Jose, CA. Trends predicted from the model are validated against operational facility measurements from a demand response shutdown event. Preliminary results show that optimizing energy flexibility can result in 18.51% monthly cost savings over energy efficiency-optimized operation. The value extracted from a facility-wide shutdown during peak electricity price hours is hampered by start-up delays in post-treatment chemical stabilization. In cases in which a facility does not have much excess capacity, using a flow equalization tank or operating over a wide recovery range may be cost-effective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Extracting structural insights from soft X-ray scattering of biological assemblies

Resonant soft X-ray scattering (RSoXS), a technique that combines X-ray absorption spectroscopy and X-ray scattering, can probe the nano- and meso-scale structure of biological assemblies with chemical specificity. RSoXS experiments yield scattering data collected at several photon energies, for example across an elemental absorption edge of interest. Collecting a near-edge X-ray absorption fine structure (NEXAFS) spectrum complements RSoXS experiments and determines X-ray energies that are best suited for RSoXS measurements. The analysis of RSoXS data is similar in many ways to analysis of small angle X-ray scattering using hard X-rays, with an added dimension that includes an X-ray energy dependence. This chapter discusses procedures for predicting scattering contrast and thereby identifying energies suitable for RSoXS measurements using NEXAFS spectra, analyses of 2D RSoXS images through integration into 1D profiles, and strategies for elucidating the origin of RSoXS scattering features. As a result, it also discusses existing and potential methods for interpretation of RSoXS data to gain detailed structural insights into biological systems.

59 BASIC BIOLOGICAL SCIENCES↗

Uncovering New Physics in the Cosmic Microwave Background: Developing Novel Theoretical Models and Machine-Learning-Powered Constraints

The search for evidence of new physics via its signatures in the cosmos is a cornerstone goal of the Office of High Energy Physics in the DOE Office of Science. Indeed, the current concordance cosmological model provides intriguing hints for beyond-the-standard-model (BSM) physics, such as dark matter and dark energy. Recently, a potential breakdown has appeared in this model, which could be initial evidence toward a further important revision in our fundamental theoretical understanding of cosmology. This breakdown is reflected in disagreements between inferences of the current expansion rate of the universe, H 0 (the Hubble constant), based on indirect, cosmological data (e.g., from the early universe) and based on direct, local measurements. Despite significant effort, a compelling new concordance cosmological model has yet to be found; achieving significant progress on this front was the first major focus of the project. Theoretical considerations indicate that if the observational discrepancies are not due to systematic errors, they strongly suggest new physics operating in the redshift range just prior to recombination, when cosmic microwave background (CMB) photons last scattered. Crucially, almost all such models produce unique signatures in the CMB temperature and polarization power spectra, which will be measured with unprecedented precision by ongoing and upcoming experiments, including the DOE-supported CMB-S4 project. However, these subtle hints of new physics must be uncovered from beneath a swath of Galactic and extragalactic foreground contamination. Current CMB analysis methods, although powerful, do not optimally infer the CMB power spectrum in the presence of non-Gaussian foregrounds. There is thus scope for theoretical improvement in this foundational challenge of cosmological inference, which formed the second major focus of the project. The primary objectives of the project were two-fold: (1) to develop new theoretical models in cosmology that can restore concordance amongst the full suite of cosmological data sets, thereby potentially providing evidence of novel BSM physics; (2) to develop new theoretical machinery to enable significant sensitivity improvements in searches for new physics in cosmology, particularly via the CMB power spectrum. The two objectives are intertwined, as the analysis methodology improvements in (2) will enable the tightest possible constraints on the signatures of new physics predicted by the novel scenarios in (1). The theoretical approaches to restore concordance focused on models involving novel scalar field dynamics in the pre-recombination universe (the “early dark energy” scenario and modifications thereof), as well as couplings between this field and other components in the standard cosmological model, such as dark matter. We also studied a model featuring a generalization of the decaying dark matter scenario, in which a sub-component of dark matter converts into dark radiation at late times in cosmic history. While these ideas are mostly driven by phenomenological considerations, this tactic has proven extremely successful in cosmology throughout the past few decades, including in the early history of evidence for dark matter and dark energy. The new theoretical machinery envisioned in (2) is undergirded by developments in signal processing and machine learning, which will enable improvements in CMB power spectrum estimation in the presence of non-Gaussian foreground contaminants. In turn, this will yield optimal sensitivity in searches for new physics in the CMB, by maximizing the cosmological information that is extracted from this observable. The most ambitious outcome of this work would be the construction of a new cosmological model that restores concordance amongst data sets. Although the individual models studied here did not fully achieve that goal, significant progress in narrowing down the model space was made, as described below. Moreover, the outcome of the methodological improvements in (2) will significantly impact a wide range of theoretical cosmology, by enabling the tightest possible constraints on any model that leaves novel signatures in the CMB temperature and polarization power spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

Site-mixing effect on the XMCD spectrum in double perovskite Bi 2 FeMnO 6

We investigate magnetization in double perovskite multiferroic Bi 2 FeMnO 6 (BFMO) thin film using density functional theory (DFT) simulations, and X-ray magnetic circular dichroism (XMCD) measurements. The exchange interaction between Fe and Mn sites gives rise to a ferrimagnetic ordering in BFMO. When grown without structural defects, distinct XMCD signal is expected from this system. The site resolved magnetization, thus, can be extracted using XMCD sum rules. Although our theoretical calculations are consistent with this expectation for the ideal BFMO system, experimental measurements find evidence of anomalous peak for the L 2 and L 3 edges of XMCD signals, and thus, the XMCD sum rules are no longer valid. We theoretically explain this phenomenon by considering both tetragonal (near interface), and monoclinic (bulk) phases of BFMO system, with Fe and Mn ions interchanged between their respective sites. Such site-mixing between magnetic cations are commonly found during the synthesis process. Our DFT calculations of XMCD for site interchanged Fe and Mn ions in the bulk phase (monoclinic) of BFMO are in good agreement with experimental XMCD signal and reproduce the anomalous peak features at L 2 /L 3 edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An Optical/Near-infrared Investigation of HD 100546 b with the Gemini Planet Imager and MagAO

In this paper, we present H band spectroscopic and Hα photometric observations of HD 100546 obtained with the Gemini Planet Imager and the Magellan Visible AO camera. We detect H band emission at the location of the protoplanet HD 100546 b, but show that the choice of data processing parameters strongly affects the morphology of this source. It appears point-like in some aggressive reductions, but rejoins an extended disk structure in the majority of the others. Furthermore, we demonstrate that this emission appears stationary on a timescale of 4.6 years, inconsistent at the 2σ level with a Keplerian clockwise orbit at 59 au in the disk plane. The H band spectrum of the emission is inconsistent with any type of low effective temperature object or accreting protoplanetary disk. It strongly suggests a scattered-light origin, as this is consistent with the spectrum of the star and the spectra extracted at other locations in the disk. A non-detection at the 5σ level of HD 100546 b in differential Hα imaging places an upper limit, assuming the protoplanet lies in a gap free of extinction, on the accretion luminosity of 1.7 × 10 -4 L ⊙ and $M\dot{M}\lt 6.3\times {10}^{-7}\,{M}_{\mathrm{Jup}}^{2}\,{\mathrm{yr}}^{-1}$ for 1 R Jup . These limits are comparable to the accretion luminosity and accretion rate of T-Tauri stars or LkCa 15 b. Taken together, these lines of evidence suggest that the H band source at the location of HD 100546 b is not emitted by a planetary photosphere or an accreting circumplanetary disk but is a disk feature enhanced by the point-spread function subtraction process. Lastly, this non-detection is consistent with the non-detection in the K band reported in an earlier study but does not exclude the possibility that HD 100546 b is deeply embedded.

79 ASTRONOMY AND ASTROPHYSICS↗

Flexible classification with spatial quantile comparison and novel statistical features applied to spent nuclear fuel analysis

Multivariate classification algorithms are a common tool in contemporary data science that have begun to be applied to nuclear forensic analyses. Using a multivariate generalization of quantile–quantile plots for comparing unknown statistical distributions, a new model-free multivariate classifier called the Quantile–Quantile Comparator has been developed and tested on the analysis of simulated irradiated nuclear fuel. A method to estimate the sample-specific probability of having made an incorrect classification decision by analyzing the distribution of quantile comparisons has been developed, and methods have been developed to analyze the partition of the known data library used to analyze unknown data. By analyzing this partition, the analyst may identify classes that are likely to be confused, identify test data that are inconsistent with the data library and return a “None-of-the-Above” classification decision, and optimize the class boundaries. In this paper, the development of these capabilities is described, and a case study using real experimental assay data collected from nuclear fuel extracted from the newly-released In conclusion, Spent Fuel Isotopic Composition Database to demonstrate the efficacy of these capabilities is presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An improved pressure drop correlation for modeling localized effects in a pebble bed reactor

Advances in the development of pebble bed reactors (PBRs) has created a desire for accurate and cost-effective simulation tools for design scoping studies and safety analysis. The current state-of-the-art for these simulations is the use of porous media models, although these models rely on correlations to capture the effects of flow features that are not explicitly modeled. One of the areas where correlation accuracy is currently lacking is in the near-wall region of the bed. In this region, the presence of the wall causes the pebbles to pack more orderly, drastically changing the geometry and flow behavior in this region. This work presents a new generalized pressure drop correlation for PBRs based on the KTA equation. A high-to-low methodology is applied, where large eddy simulation (LES) is performed on two beds of 1568 and 1700 pebbles to generate a high-fidelity dataset. The flow fields are then averaged in time and separated into concentric rings of 0.05 D peb width. Average porosity, velocity, and pressure drop are extracted for each ring and the friction and form losses are calculated. The Reynolds number range for this study is 625–10,000, and thus the form losses are dominant over the friction losses. The form losses across the rings are investigated, and a correction term for the form loss calculation is determined and applied to the KTA equation to drastically improve the capability of modeling localized porosity effects in a porous media code. Finally, the improved correlation reduces near-wall velocity prediction error from over 50% with the KTA correlation to around 5%. Agreement in pressure drop prediction between LES and porous media simulations is also improved.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers

In the last several years, a symmetrical quasi-classical (SQC) windowing model applied to the classical Meyer-Miller (MM) vibronic Hamiltonian has been shown to be a simple, efficient, general, and quite-accurate method for treating electronically nonadiabatic processes at the totally classical level. Here, the SQC/MM methodology is applied to ultrafast exciton dynamics in a Frenkel/site-exciton model of oligothiophene (OT) as a model of organic semiconductor polymers. In order to keep the electronic representation as compact and efficient as possible, the adiabatic version of the MM Hamiltonian was employed, with dynamical calculations carried out in the recently developed “kinematic momentum” representation, from which site/monomer-specific (diabatic) excitation probabilities were extracted using a new procedure developed in this work. The SQC/MM simulation results are seen to describe coherent exciton transport driven by planarization of a central torsion defect in the OT oligomer as well as to capture exciton self-trapping effects in good agreement with benchmark quantum calculations using the multi-layer multiconfiguration time-dependent Hartree approach. The SQC/MM calculations are also seen to significantly outperform the standard Ehrenfest approach, which shows serious discrepancies. Furthermore, these results are encouraging, not only because they illustrate a significant further application of the SQC/MM approach and its utility, but because they strongly suggest that classical mechanical simulations (with the potential for linear scaling efficiency) can be used to capture, quantitatively, important dynamical features of electronic excitation energy transfer in semiconducting polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoluminescent Cu(I) HETPHENs Featuring Bulky Alkyl-Substituted Phenanthrolines

Successful excited-state-enhancing substituent effect strategies applied in homoleptic Cu(I) metal-to-ligand charge transfer (MLCT) chromophores have been adapted to the heteroleptic phenanthroline (HETPHEN) platform, leveraging 2,9-mesityl-1,10-phenanthroline (mesPhen) in conjunction with a series of seven distinct 2,9- and 2,3,4,7,8,9-substituted phenanthrolines. The newly conceived CuHETPHEN complexes feature MLCT lifetimes ranging from 62 to 443 ns, all of which exhibit unprecedented room-temperature photoluminescence and demonstrate quantitative adherence to the energy gap law. TD-DFT calculations successfully modeled the systematic variation in electronic transition intensities, accounting for the experimentally observed UV–vis absorption bands across the entire series of molecules while providing detailed structural explanations for the variations in spectral profiles. These heteroleptic Cu(I) diimine chromophores exhibit thermally activated delayed fluorescence (TADF), with delayed fluorescence occurring between closely spaced 1 MLCT and 3 MLCT excited manifolds, having energetic separations of ΔE = 713–1009 cm –1 , as demonstrated here for the first time. Nanosecond and ultrafast transient absorption spectroscopy verified the MLCT nature of these excited states and extracted the time constants for the initial pseudo-Jahn–Teller distortion and intersystem crossing throughout the entire series of molecules. Lastly, the triplet photosensitization properties of these Cu(I) HETPHENs are demonstrated in a number of model photochemical transformations.

Chromophores↗

Production of Aluminum Stabilized Superconducting Cable for the Mu2e Transport Solenoid

Here, the Fermilab Mu2e experiment, currently under construction at Fermilab, has the goal of measuring the rare process of direct muon to electron conversion in the field of a nucleus. The experiment features three large superconducting solenoids: the production solenoid (PS), the transport solenoid (TS), and the detector solenoid (DS). The TS is an “S-shaped” solenoid that sits in between the PS and the DS producing a magnetic field ranging between 2.5 and 2.0 T. This paper describes the various steps that led to the successful procurement of over 740 km of superconducting wire and 44 km of Al-stabilized Rutherford cable needed to build the 52 coils that constitute the Mu2e TS cold mass. The main cable properties and results of electrical and mechanical test campaigns are summarized and discussed. Critical current measurements of the Al-stabilized cables are presented and compared to expected critical current values as measured on extracted strands from the final cables after chemical etching of the aluminum stabilizer. A robust and reliable approach to cable welding is presented, and the effect of cable bending on the transport current is also investigated and presented.

43 PARTICLE ACCELERATORS↗