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DOE OSTI2024

Nonadiabatic Derivative Couplings through Multiple Franck–Condon Modes Dictate the Energy Gap Law for Near and Short-Wave Infrared Dye Molecules

Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground state. While these trends can be empirically explained by a simple energy gap law, detailed mechanisms of nearly universal behavior have remained unsettled for many cases. Theoretical and experimental results for two representative NIR/SWIR dye molecules reported here clarify the key mechanism for the observed energy gap law behavior. It is shown that the first derivative nonadiabatic coupling terms serve as major coupling pathways for nonadiabatic decay processes from the first excited singlet state to the ground state for these NIR and SWIR dye molecules and that vibrational modes other than the highest frequency modes also make significant contributions to the rate. Finally, this assessment is corroborated by further theoretical comparison with possible alternative mechanisms of intersystem crossing to triplet states and also by comparison with experimental data for deuterated molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Dearomatization and Functionalization of Terpyridine Ligands Leading to Unprecedented Zwitterionic Meisenheimer Aluminum Complexes and Their Use in Catalytic Hydroboration

Here, this paper reports the first example of dearomatization of ubiquitous terpyridine (tpy) ligands via 2'/6'-, 3'/5'-, or 4'-selective alkylation of the central pyridine ring. The reaction is mediated by the most abundant metal in the Earth’s crust, aluminum (Al), and depending on the conditions employed, exhibits ionic or radical character as suggested by experimental and computational analysis. In the latter case, intermediate formation of an AlIII complex supported by π-radical monoanionic ligand (tpy•) 1– is apparent. The 3'/5'-alkylation leads to unprecedented zwitterionic Meisenheimer Al III complexes, which were identified as efficient precatalysts for the selective hydroboration of C=O and C≡C functionalities. Turnover numbers (TONs) up to ~1000 place the corresponding complexes in the category of the most efficient Al catalysts reported to date for the title reaction. The acquired data suggest that aluminum monohydrides, or more likely dihydrides, could be relevant catalytic species. Alternatively, one can also imagine a mechanistic scenario in which the dearomatized “chemically noninnocent” ligand acts as hydride donor, and a detailed investigation of this is warranted in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Analytic structure of the multichannel Jost matrix for potentials with Coulombic tails

A quantum system is considered that can move in N two-body channels with the potentials that may include the Coulomb interaction. For this system, the Jost matrix is constructed in such a way that all its dependencies on the channel momenta and Sommerfeld parameters are factorized in the form of explicit analytic expressions. It is shown that the two remaining unknown matrices are single-valued analytic functions of the energy and therefore can be expanded in the Taylor series near an arbitrary point within the domain of their analyticity. It is derived a system of first-order differential equations whose solutions determine the expansion coefficients of these series. Alternatively, the unknown expansion coefficients can be used as fitting parameters for parametrizing experimental data similarly to the effective-range expansion. Such a parametrization has the advantage of preserving proper analytic structure of the Jost matrix and can be done not only near the threshold energies, but around any collision or even complex energy. As soon as the parameters are obtained, the Jost matrix (and therefore the S-matrix) is known analytically on all sheets of the Riemann surface, and thus enables one to locate possible resonances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A nonlinear structural subgrid-scale closure for compressible MHD. I. Derivation and energy dissipation properties

Compressible magnetohydrodynamic (MHD) turbulence is ubiquitous in astrophysical phenomena ranging from the intergalactic to the stellar scales. In studying them, numerical simulations are nearly inescapable, due to the large degree of nonlinearity involved. However, the dynamical ranges of these phenomena are much larger than what is computationally accessible. In large eddy simulations (LESs), the resulting limited resolution effects are addressed explicitly by introducing to the equations of motion additional terms associated with the unresolved, subgrid-scale dynamics. This renders the system unclosed. We derive a set of nonlinear structural closures for the ideal MHD LES equations with particular emphasis on the effects of compressibility. The closures are based on a gradient expansion of the finite-resolution operator [W. K. Yeo (CUP, 1993)] and require no assumptions about the nature of the flow or magnetic field. Thus, the scope of their applicability ranges from the sub- to the hyper-sonic and -Alfvénic regimes. The closures support spectral energy cascades both up and down-scale, as well as direct transfer between kinetic and magnetic resolved and unresolved energy budgets. They implicitly take into account the local geometry, and in particular, the anisotropy of the flow. Their properties are a priori validated in Paper II [P. Grete et al., Phys. Plasmas 23, 062317 (2016)] against alternative closures available in the literature with respect to a wide range of simulation data of homogeneous and isotropic turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

SIMBAD : a sequence-independent molecular-replacement pipeline

The conventional approach to finding structurally similar search models for use in molecular replacement (MR) is to use the sequence of the target to search against those of a set of known structures. Sequence similarity often correlates with structure similarity. Given sufficient similarity, a known structure correctly positioned in the target cell by the MR process can provide an approximation to the unknown phases of the target. An alternative approach to identifying homologous structures suitable for MR is to exploit the measured data directly, comparing the lattice parameters or the experimentally derived structure-factor amplitudes with those of known structures. Here, SIMBAD , a new sequence-independent MR pipeline which implements these approaches, is presented. SIMBAD can identify cases of contaminant crystallization and other mishaps such as mistaken identity (swapped crystallization trays), as well as solving unsequenced targets and providing a brute-force approach where sequence-dependent search-model identification may be nontrivial, for example because of conformational diversity among identifiable homologues. The program implements a three-step pipeline to efficiently identify a suitable search model in a database of known structures. The first step performs a lattice-parameter search against the entire Protein Data Bank (PDB), rapidly determining whether or not a homologue exists in the same crystal form. The second step is designed to screen the target data for the presence of a crystallized contaminant, a not uncommon occurrence in macromolecular crystallography. Solving structures with MR in such cases can remain problematic for many years, since the search models, which are assumed to be similar to the structure of interest, are not necessarily related to the structures that have actually crystallized. To cater for this eventuality, SIMBAD rapidly screens the data against a database of known contaminant structures. Where the first two steps fail to yield a solution, a final step in SIMBAD can be invoked to perform a brute-force search of a nonredundant PDB database provided by the MoRDa MR software. Through early-access usage of SIMBAD , this approach has solved novel cases that have otherwise proved difficult to solve.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Orthorhombic YBaCo{sub 4}O{sub 8.4} crystals as a result of saturation of hexagonal YBaCo{sub 4}O{sub 7} crystals with oxygen

Hexagonal YBaCo{sub 4}O{sub 7} crystals (sp. gr. P6{sub 3}mc, a{sub h} = 6.3058(4) Å, c{sub h} = 10.2442(7) Å, Z = 2) are saturated with oxygen to the YBaCo{sub 4}O{sub 8.4} composition and studied by X-ray diffraction (XRD) analysis. The saturation is completed by a structural first-order phase transition to orthorhombic crystals (sp. gr. Pbc2{sub 1}, a{sub o} = 31.8419(2) Å, b{sub o} = 10.9239(5) Å, c{sub o} = 10.0960(5) Å, Z = 20). The connection of two lattices is expressed in terms of the action of matrix (500/120/001) on the hexagonal basis. Five structural fragments of the same type but with different degrees of order alternate along the long axis of the oxygen-saturated orthorhombic structure. The XRD data on single crystals differ from the results obtained by other researchers on ceramic samples; possible causes of these differences are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Toward extracting $$\gamma $$ from $$B\rightarrow DK$$ without binning

Abstract $$B^\pm \rightarrow DK^\pm $$ B ± → D K ± transitions are known to provide theoretically clean information about the CKM angle $$\gamma $$ γ , with the most precise available methods exploiting the cascade decay of the neutral D into CP self-conjugate states. Such analyses currently require binning in the D decay Dalitz plot, while a recently proposed method replaces this binning with the truncation of a Fourier series expansion. In this paper, we present a proof of principle of a novel alternative to these two methods, in which no approximations at the level of the data representation are required. In particular, our new strategy makes no assumptions about the amplitude and strong phase variation over the Dalitz plot. This comes at the cost of a degree of ambiguity in the choice of test statistic quantifying the compatibility of the data with a given value of $$\gamma $$ γ , with improved choices of test statistic yielding higher sensitivity. While our current proof-of-principle implementation does not demonstrate optimal sensitivity to $$\gamma $$ γ , its conceptually novel approach opens the door to new strategies for $$\gamma $$ γ extraction. More studies are required to see if these can be competitive with the existing methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Dataset for Blueprinting Electrified Transit System Implementation

This dataset contains the figures and tabulated results generated from a system-level optimization study of transit fleet electrification planning. The dataset does not include executable modeling code required to reproduce the optimization. The dataset includes results for optimized charging infrastructure deployment by location and power level and service block assignments by fuel type, battery capacity selections, and distributed energy resource sizing. It also contains aggregated financial results, capital expenditures, operating cost summaries, net present cost comparisons across scenarios, and quantified air quality impacts. Results are structured to reflect multiple planning scenarios, including heuristic electrification plans, system-optimized configurations, and sensitivity cases with alternative objective weightings. The modeling was developed using publicly available General Transit Feed Specification data from Omnitrans and standardized modeling assumptions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Dataset for Blueprinting Electrified Transit System Implementation

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

Energy Implications of Retrofitting Retail Sector Rooftop Units With Stepped Speed and Variable-Speed Functionality

Commercial retailers understand that retrofitting constant-speed RTU fan motors with stepped- or variable-speed alternatives could save significant energy in most U.S. climate zones. However, they lack supporting data, both real-world and simulation based, on the cost effectiveness and climate zone-specific energy savings associated with this measure. Thus, building managers and engineers havebeen unable to present a compelling business case for fan motor upgrades to upper management. This study uses whole-building energy simulation to estimate the energy impact of this type of measure so retailers can determine its economic feasibility.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

DOE Data Days (Q2 FY2022 Report)

During the FY22Q2 the DOE Data Days planning committee continued to work on the workshop agenda. The following are high-level accomplishments: • Selected four themes for poster and oral presentations to cover in the DOE Data Workshop • Developed a list of potential invited speakers, 1 per theme with an alternate as well • Adapted existing plans to accommodate a hybrid workshop instead of virtual including booking location • Sent out Save The Dates for the workshop • Sent out Call for Abstracts that are currently open.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Empirical Indicators of Transmission Value in the Southeast United States

Concurrent differences in energy price between different parts of the electric grid are a key indicator of the value of additional transmission. In areas without a wholesale electricity market, such as the Southeast, an alternative indicator to price is the Federal Energy Regulatory Commission’s (FERC) system lambda data. This economic metric represents the minimized marginal production costs of thermal generators, including fuel and other variable operation and maintenance expenses. Balancing Authorities report a single system lambda for their entire balancing area. Most Southeastern lambdas exhibit sufficient price variation to support a transmission valuation analysis, although incomplete accounting of congestion costs or scarcity rents during peak load hours may underestimate the true value of transmission capacity. With transmission value defined as the annual average hourly absolute price difference between two regions and FERC’s system lambda data used as a price proxy, we find the following results in the Southeast region during 2012-2023 (reported in $\$2024$/MWh): Intra‐regional findings: Annual averages historically span $\$2$–$\$28$/MWh and average $\$12$/MWh in SERTP and span $\$4$–$\$19$/MWh and average $\$9$/MWh in FRCC, disregarding transmission value driven by anomalous data. The ranges of transmission value reported here are large, spanning an order of magnitude in some cases. Much of this variation is driven by year-to-year changes, with 2022 having a particularly high intra-regional transmission value due to elevated natural gas prices. Inter‐regional corridors: Annual average transmission values across three broader regions range from $\$6$ to $\$28$/MWh with a long-term average of $\$11$/MWh. Much of the transmission value is concentrated in a small portion of hours. Across all regions, severe weather—particularly polar vortex events in January 2018, February 2021, and December 2022—drives the largest price spreads. Seasonal patterns also emerge, with summer afternoons and fall mornings contributing consistently to transmission value, as for example between MISO and SOCO in 2023.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Self-Sustainable IoT-Based Remote Sensing Powered by Energy Harvesting Using Stacked Piezoelectric Transducer and Thermoelectric Generator

We propose a self-powered remote multi-sensing system for traffic sensing which is powered by the collective energy harvested from the mechanical vibration of the road caused by the passing vehicles and from the temperature gradient between the asphalt of the road and the soil underneath. A stacked piezoelectric transducer converts mechanical vibrations into electrical energy and a thermoelectric generator harvests the thermal energy from the thermal gradient. Electrical energy signals from the stacked piezoelectric transducer and the thermoelectric generators are converted into usable DC power to recharge the battery using AC-DC and DC-DC converters working simultaneously. The multi-sensing system comprises an embedded system with a microcontroller that acquires data from the sensors and sends the sensory data to an IoT transceiver which transmits the data as RF packets to an ethernet gateway. The gateway converts the RF packets into Internet Protocol (IP) packets and sends them to a remote server. Laboratory and road-testing results showed over 98% sensory data accuracy with the system functioning solely powered by the energy harvested from the alternative energy sources. The successful maximum transmission distance obtained between the IoT, and the gateway was approximately 1 mile, which is a considerable transmission distance achieved in an urban environment. Successful operation of the self-powered multi-sensing system under both laboratory and road conditions contributes considerably to the fields of energy harvesting and self-powered remote sensing systems. The energy flow chart and efficiency for the steps in the system were found to be mechanical power from vehicles to the energy harvester of 0.25%, stacked PZT transducer efficiency was found to be 37%, and for the TEGs the efficiency is 11%. AC-to-DC and DC-to-DC converters’ efficiencies were found to be 90% and 11%. The wireless communication RF transceiver efficiency was found to be 62.5%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Constraining AGN feedback in massive ellipticals with south pole telescope measurements of the thermal Sunyaev–Zel’dovich effect

Energetic feedback due to active galactic nuclei (AGNs) is likely to play an important role in the observed anti-hierarchical trend in the evolution of galaxies, and yet the energy injected into the circumgalactic medium by this process is largely unknown. One promising approach to constrain this feedback is through measurements of spectral distortions in the cosmic microwave background due to the thermal Sunyaev–Zeldovich (tSZ) effect, whose magnitude is directly proportional to the energy input by AGNs. With current instruments, making such measurements requires stacking large numbers of objects to increase signal-to-noise. While one possible target for such stacks is AGNs themselves, these are relatively scarce sources that contain contaminating emission that complicates tSZ measurements. Here we adopt an alternative approach and co-add South Pole Telescope SZ (SPT-SZ) survey data around a large set of massive quiescent elliptical galaxies at z⩾0.5, which are much more numerous and less contaminated than active AGNs, yet are subject to the same feedback processes from the AGNs they hosted in the past. We use data from the Blanco Cosmology Survey and VISTA Hemisphere Survey to create a large catalog of galaxies split up into two redshift bins: one with 3394 galaxies at 0.5⩽z⩽1.0 and one with 924 galaxies at 1.0⩽z⩽1.5, with typical stellar masses of 1.5×10{sup 11}M{sub ⊙}. We then co-add the emission around these galaxies, resulting in a measured tSZ signal at 2.2σ significance for the lower redshift bin and a contaminating signal at 1.1σ for the higher redshift bin. To remove contamination due to dust emission, we use SPT-SZ source counts to model a contaminant source population in both the SPT-SZ bands and Planck high-frequency bands for a subset of 937 galaxies in the low-redshift bin and 240 galaxies in the high-redshift bin. This increases our detection to 3.6σ for low redshifts and 0.9σ for high redshifts. We find the mean angularly integrated Compton-y values to be 2.2{sub −0.7}{sup +0.9}×10{sup −7} Mpc{sup 2} for low redshifts and 1.7{sub −1.8}{sup +2.2}×10{sup −7} Mpc{sup 2} for high redshifts, corresponding to total thermal energies of 7.6{sub −2.3}{sup +3.0}×10{sup 60} erg and 6.0{sub −6.3}{sup +7.7}×10{sup 60} erg, respectively. These numbers are higher than expected from simple theoretical models that do not include AGN feedback, and serve as constraints that can be applied to current simulations of massive galaxy formation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

gcamland v1.0 – An R Package for Modelling Land Use and Land Cover Change

gcamland is an open source R package that was built to allocate land across a variety of types based on changes in agricultural yield and commodity price. The land allocation algorithm is based on the one included in the Global Change Assessment Model (GCAM). gcamland includes the ability to run in a historical mode, enabling model validation and parameter estimation, or in a future mode, simulating changes in land use/land cover in the future. For both modes, gcamland can run a single simulation or a large ensemble of simulations with different parameters. When ensembles are generated in the historical mode, gcamland calculates the likelihood of a given parameter set by comparing to observational data. gcamland is publicly available via GitHub and has can be adjusted to represent alternative scenarios or configured to different regions and land types.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1976

SCOUT Nozzle Data Book

Available analyses and material property information are summarized relevant to the design of four rocket motor nozzles currently incorporated in the four solid propellant rocket stages of the NASA SCOUT launch vehicle. The nozzles discussed include those for the following motors: (1) first stage - Algol IIIA; (2) second stage - Castor IIA; (3) third stage - Antares IIA; and (4) fourth stage - Altair IIIA. Separate sections for each nozzle provide complete data packages. Information on the Antares IIB motor which had limited usage as an alternate motor for the third stage is included.

Shieds, S.↗

NASA NTRS1984

Ni-cd Battery Life Expectancy in Geosynchronous Orbit

The feasibility of using nickel cadmium batteries as an alternate if flight qualified NiH2 batteries are not available is explored. Battery life expectancy data being a key element of power system design, an attempt is made to review the literature, life test data and in orbit performance data to develop an up to date estimate of life expectancy for NiCd batteries in a geosynchronous orbit.

Broderick, R. J.↗

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