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DOE OSTI2024

E min : A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, in this study, we report a new method for predicting synthesizability using a simple yet accurate thermochemical descriptor. We introduce E min , the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply E min to 134,000 molecules in the QM9 data set and find that E min is accurate when used alone and reduces incorrect predictions of "synthesizable" by up to 52% when used to augment commonly used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Volatile Element Evidence of Local MORB Mantle Heterogeneity Beneath the Southwest Indian Ridge, 48°–51°E

Abstract The mantle source beneath the Southwest Indian Ridge (SWIR) reflects a complex history of contamination. Magmatic volatile contents are vital tracers of these kinds of heterogeneities, which may fractionate otherwise constant volatile/non‐volatile elemental ratios, such as the H 2 O/Ce ratio. Although several studies have recently used trace element and isotopic data to address mantle source heterogeneity and magmatic processes at SWIR 48°–51°E region, volatile element constraints provide a valuable test of models for the origins of mantle heterogeneities in this region. Here, we present new data for nine rare basaltic glass samples from the 48°–51°E region, which enable careful assessment of the effects of primary versus secondary processes on the glass volatile contents. These samples are strongly affected by variable extents of carbon degassing, and shallow assimilation of Cl‐rich fluid, but also reveal consistently high H 2 O/Ce ratios (458.8 ± 14.9), among the highest in MORBs, that cannot be explained by late‐stage secondary processes, crustal assimilation, or simple melting of peridotite mantle at variable depths. Instead, the high H 2 O/Ce ratios are features of the mantle source composition. The 48°–51°E region is notably more depleted in highly incompatible trace elements relative to other regions of the SWIR, although this depletion is not apparent in H 2 O, which is similarly abundant throughout the SWIR. We link the high H 2 O/Ce ratios in these glasses with other trace element characteristics diagnostic of subduction and fluid addition, suggesting that the mantle source reflects signatures of a refractory mantle residue that previously melted within a subduction zone.

Wang, Wei↗

DOE OSTI2024

Gas-phase preparation of the dibenzo[ e,l ]pyrene (C 24 H 14 ) butterfly molecule via a phenyl radical-mediated ring annulation

A high temperature phenyl-mediated addition–cyclization–dehydrogenation mechanism to form peri-fused polycyclic aromatic hydrocarbon (PAH) derivatives—illustrated through the formation of dibenzo[e,l]pyrene (C 24 H 14 )—is explored through a gas-phase reaction of the phenyl radical (C 6 H 5 ˙) with triphenylene (C 18 H 12 ) utilizing photoelectron photoion coincidence spectroscopy (PEPICO) combined with electronic structure calculations. Low-lying vibrational modes of dibenzo[e,l]pyrene exhibit out-of-plane bending and are easily populated in high temperature environments such as combustion flames and circumstellar envelopes of carbon stars, thus stressing dibenzo[e,l]pyrene as a strong target for far-IR astronomical surveys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Evidence of E × B staircase in HL-2A L-mode tokamak discharges

Theory and simulation suggest the existence of an E ×B staircase in the plasma core consisting of a series of nested m/n = 0/0 E×B shear layers that regulate turbulent transport across the layers together with mesoscale transport events occurring between them. Here, we show evidence for these phenomena in HL-2A L-mode discharges. Both high resolution electron cyclotron emission Te profiles and frequency modulated continuous wave reflectometer ne profiles show multiple gradient corrugations. The analysis of simultaneous poloidally and radially separated beam emission spectroscopy turbulent density fluctuation measurements over most of the minor radius of the plasma provides the evidence of eddy tilting and propagation direction reversals largely coincident with the profile corrugations, with long-range transport events occurring between these locations. The results provide significant additional evidence for the existence of an E × B staircase that influences particle and heat transport in L-mode discharges.

Liu, Wenbin (ORCID:0000000310424117)↗

DOE OSTI2022

Deconvolving the roles of E × B shear and pedestal structure in the energy confinement quality of super H-mode experiements

Analysis of “super H-mode” experiments on DIII-D has put forward that high plasma toroidal rotation, not high pedestal, plays the essential role in achieving energy confinement quality H 98y2 >>1. Recently, super H-mode experiments with variable input torque have confirmed that high rotation shear discharges have very high levels of H 98y2 (>1.5), independent of the pedestal height, and that high pedestal discharges with low rotation shear have levels of H 98y2 only slightly above 1 (≤1.2). Although some increase in stored energy with higher pedestal occurs, the energy confinement quality mainly depends on the toroidal rotation shear, which varies according to different levels of injected neutral beam torque per particle. Here, quasi-linear gyrofluid modeling achieves a good match of the experiment when including the E×B shear; without including plasma rotation, the modeling predicts a confinement quality consistent with the empirical observation of H 98y2 ~1.2 at low rotation. Nonlinear gyrokinetic transport modeling shows that the effect of E×B turbulence stabilization is far larger than other mechanisms, such as the so-called hot-ion stabilization (T i /T e ) effect. Consistent with these experimental and modeling results are previous simulations of the ITER Baseline Scenario using a super H-mode pedestal solution, which showed the potential to exceed the Q=10 target if the pedestal density could be increased above the Greenwald limit. A close look at these simulations reveals that the predicted energy confinement quality is below 1 even at the highest pedestal pressure. The improvement in Q at higher pedestal density is due to the improved fusion power generation at the higher core density associated with higher pedestal density, not to an improved energy confinement quality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Multiphase outflows in post-starburst E+A galaxies – I. General sample properties and the prevalence of obscured starbursts

ABSTRACT E+A galaxies are believed to be a short phase connecting major merger ultraluminous infrared galaxies (ULIRGs) with red and dead elliptical galaxies. Their optical spectrum suggests a massive starburst that was quenched abruptly, and their bulge-dominated morphologies with tidal tails suggest that they are merger remnants. Active galactic nucleus (AGN)-driven winds are believed to be one of the processes responsible for the sudden quenching of star formation and for the expulsion and/or destruction of the remaining molecular gas. Little is known about AGN-driven winds in this short-lived phase. In this paper, we present the first and unique sample of post-starburst galaxy candidates with AGNs that show indications of ionized outflows in their optical emission lines. Using Infrared Astronomical Satellite–far infrared (IRAS–FIR) observations, we study the star formation in these systems and find that many systems selected to have post-starburst signatures in their optical spectrum are in fact obscured starbursts. Using SDSS spectroscopy, we study the stationary and outflowing ionized gas. We also detect neutral gas outflows in 40 per cent of the sources with mass outflow rates 10–100 times more massive than in the ionized phase. The mean mass outflow rate and kinetic power of the ionized outflows in our sample ($\dot{M}\sim 1\, \mathrm{M_{\odot }\, yr^{-1}}$, $\dot{E}\sim 10^{41}\, \mathrm{erg\, s}^{-1}$) are larger than those derived for active galaxies of similar AGN luminosity and stellar mass. For the neutral outflow ($\dot{M}\sim 10\, \mathrm{M_{\odot }\, yr^{-1}}$, $\dot{E}\sim 10^{42}\, \mathrm{erg\, s}^{-1}$), their mean is smaller than that observed in (U)LIRGs with and without AGN.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Turbulence and E × B flow correlations across the L-H transition in DIII-D deuterium and hydrogen plasmas

The isotope dependence of the low- to high confinement-mode (L- to H-mode) transition power threshold P LH presents significant challenges for the initial (non-nuclear) hydrogen operations phase of the international thermonuclear experimental reactor (ITER). Here, we examine the isotope dependence of turbulence and E × B flow correlation properties in the L-mode edge plasma, leading up to the L-H transition. At marginal auxiliary power (near P LH ), turbulence is initially suppressed periodically during limit cycle oscillations (LCO) that precede the transition to sustained H-mode confinement. Here, we present evidence that the long-range (toroidal) correlation of the E × B edge plasma flow across the LCO phase is much weaker in hydrogen than in deuterium in the DIII-D tokamak, congruent with the higher threshold power P LH required to access LCO and H-mode in hydrogen. Concomitantly, the time required to initially quench edge turbulence via localized edge E × B flow shear is significantly longer in hydrogen (1–1.5 ms) than in deuterium (approx. 100 µs). No toroidal long-range correlation of the turbulence amplitude is observed, in agreement with expectations based on the relatively short poloidal turbulence correlation length. Radial edge turbulence and flow correlation lengths are longer in deuterium than in hydrogen plasmas as one would expect from ‘naïve’ gyro-Bohm isotope transport scaling, despite the substantially higher thermal flux across the last closed flux surface in hydrogen before the L-H transition. This article is part of a discussion meeting issue 'H-mode transition and pedestal studies in fusion plasmas'.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Axionlike-particle contributions to the μ → e conversion

We study the μ → e conversion process in nuclear targets arising in models of axionlike particles (ALPs) with hadronic and charged lepton flavor violating (CLFV) interactions. Contributions to this process generally fall into two categories: spin-independent (SI) and spin-dependent (SD). While the SI contribution can be generated by a dipole operator through purely leptonic ALP interactions, the SD contribution can also be present through ALP-quark interactions at tree-level. It is naively anticipated that the SI contribution would be dominant due to its coherent enhancement. In this paper, we show that is not generically the case; in particular, for naturally sized ALP couplings to quarks of order ∼ m q / f a , the SD interaction induced by ALP- π 0 mixing turns out to be the leading contribution to μ → e conversion. Intuitively, this stems from the suppressed dipole contribution by the QED one-loop factor which counters the effect of SI coherent enhancement. Our study highlights the importance of μ → e conversion searches in exploring the parameter space of generic ALP models, and demonstrates the competitiveness of these searches in probing the CLFV ALP parameter space in the heavy mass range of m a ≳ m μ . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Ab Initio Prediction of the 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i Big Bang Radiative Capture

We report the rate at which helium ( 4 He ) and deuterium (d) fuse together to produce lithium-6 ( 6 Li) and a γ ray, 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i, is a critical puzzle piece in resolving the discrepancy between big bang predictions and astronomical observations for the primordial abundance of 6 Li . The accurate determination of this radiative capture rate requires the quantitative and predictive description of the fusion probability across the big bang energy window (30 keV ≲ E ≲ 400 keV), where measurements are hindered by low counting rates. We present first-principle (or, ab initio) predictions of the 4 $\mathrm{H}$e($d, γ$) 6 $\mathrm{L}$i astrophysical S factor using validated nucleon-nucleon and three-nucleon interactions derived within the framework of chiral effective field theory. By employing the ab initio no-core shell model with continuum to describe 4 He-d scattering dynamics and bound 6 Li product on an equal footing, we accurately and consistently determine the contributions of the main electromagnetic transitions driving the radiative capture process. Our results reveal an enhancement of the capture probability below 100 keV owing to previously neglected magnetic dipole (M1) transitions and reduce by an average factor of 7 the uncertainty of the thermonuclear capture rate between 0.002 and 2 GK.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Guest Editorial for Nondestructive Testing and Evaluation (NDT&E) Special Section

Nondestructive testing and evaluation (NDT&E) are interdisciplinary fields that require a significant amount of interconnection between fundamental physics, measurement techniques, data processing, decision making, and reporting to have a significant impact on industry. NDT&E practitioners are challenged to keep up with the fast-paced evolution of materials, structures, processing, and manufacturing technologies. The development of engineered materials, complex structures and composites, and novel forming techniques require NDT&E to rapidly evolve to meet the needs of industry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Two photon exchange with nuclei from $e^+/e^-$ elastic cross section ratios

Hadronic box diagrams pose a significant source of radiative corrections to lepton scattering and β -decay measurements, yet their calculation remains highly model-dependent. Two-photon exchange is a box diagram generally relevant to most lepton scattering experiments, and is directly detectable via multiple observables. Single-spin asymmetries (SSA) are sensitive to the imaginary part of the TPE amplitude, while the ratio of $e^+/e^-$ elastic scattering cross sections is sensitive to the real part of the TPE amplitude. While SSA measurements have been reported for several complex nuclei, measurements of the $e^+/e^-$ ratio exist only for the proton. Proposed here is a measurement of the $e^+/e^-$ ratio on 4 He, a feasible nuclear target for which the ratio’s deviation from unity due to TPE is expected to be on order of 1–2%. Choosing a low Z nucleus minimizes Coulomb distortions, which could greatly overwhelm TPE for heavier nuclei. The proposed 19-day program, including measurements at three kinematic settings between 0.3 < Q 2 < 0.4 GeV 2 , would be made possible by the addition of a positron source at Jefferson Lab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Direct comparison of using a Z -transformation instead of the traditional $Q^2$ for extraction of the proton radius from $e-p$ scattering data

A discrepancy in the determination of the proton’s charge radius, r p , between muonic hydrogen spectroscopy versus classic atomic spectroscopy and electron scattering data has become known as the proton radius puzzle. Extractions of r p from electron scattering data require determination of the slope of the proton’s charge form factor, $G$$^{p}_{E}$, in the limit of Q 2 → 0 through fitting and extrapolation. Some works have presented the Z-transformation fitting technique as the best choice for this type of extraction due to the true functional form of $G$$^{p}_{E}$ being mathematically guaranteed to exist within the parameter-space of the fit function. In this work, we test this claim by examining the mathematical bias and variances introduced by this technique as compared to the more traditional Q 2 fits using statistically sampled $G$$^{p}_{E}$ parameterizations with known input radii. Furthermore, our tests conclude that the quality of the Z-transformation technique depends on the range of data used. In the case of new experiments, the fit function and technique should be selected in advance by generating realistic pseudodata and assessing the power of different techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Suppression of coherent interference to electric-field-induced second-harmonic (E-FISH) signals for the measurement of electric field in mesoscale confined geometries

We present spatially enhanced electric-field-induced second-harmonic (SEEFISH) generation with a chirped femtosecond beam for measurements of electric field in mesoscale confined geometries subject to destructive spurious second-harmonic generation (SHG). Spurious SHG is shown to interfere with the measured E-FISH signal coherently, and thus simple background subtraction is not sufficient for single-beam E-FISH approaches, especially in a confined system with a large surface-to-volume ratio. The results show that a chirped femtosecond beam is effective in preventing higher-order mixing and white light generation in windows near the beam focal point which further contaminates the SEEFISH signal. The successful measurements of electric field of a nanosecond dielectric barrier discharge in a test cell demonstrated that spurious SHG detected with a congruent traditional E-FISH approach can be eliminated using the SEEFISH approach.

Vorenkamp, Madeline↗

DOE OSTI2021

iBLAST: Incremental BLAST of new sequences via automated e-value correction

Search results from local alignment search tools use statistical scores that are sensitive to the size of the database to report the quality of the result. For example, NCBI BLAST reports the best matches using similarity scores and expect values (i.e., e-values) calculated against the database size. Given the astronomical growth in genomics data throughout a genomic research investigation, sequence databases grow as new sequences are continuously being added to these databases. As a consequence, the results (e.g., best hits) and associated statistics (e.g., e-values) for a specific set of queries may change over the course of a genomic investigation. Thus, to update the results of a previously conducted BLAST search to find the best matches on an updated database, scientists must currently rerun the BLAST search against the entire updated database, which translates into irrecoverable and, in turn, wasted execution time, money, and computational resources. To address this issue, we devise a novel and efficient method to redeem past BLAST searches by introducing iBLAST. iBLAST leverages previous BLAST search results to conduct the same query search but only on the incremental (i.e., newly added) part of the database, recomputes the associated critical statistics such as e-values, and combines these results to produce updated search results. Our experimental results and fidelity analyses show that iBLAST delivers search results that are identical to NCBI BLAST at a substantially reduced computational cost, i.e., iBLAST performs (1 + δ )/ δ times faster than NCBI BLAST, where δ represents the fraction of database growth. We then present three different use cases to demonstrate that iBLAST can enable efficient biological discovery at a much faster speed with a substantially reduced computational cost.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

E-Field_Log Metadata, BR-Ma2: Manaus, 2016 - 2017

This data package contains the Excel file "E-Field_Log_v1-1_BR-Ma2_20190725_20190910175444," which has metadata for sap velocity, leaf temperature, leaf gas exchange, and soil water content data packages. Each data package is listed in the below field "dataset references." All data was collected from the NGEE Tropics site in Manaus, Brazil (BR-Ma2), between 24 May 2016 and 16 March 2017. This dataset replaces the E-Field metadata file of two retired packages, NGT0019 and NGT0040. This metadata file includes site details, species information, equipment used, and more. For more information about the design and use of the E-Field_Log and accompanying metadata files, see Danielle Christianson, Charuleka Varadharajan, Brad Christoffersen, Matteo Detto, Boris Faybishenko, Val Hendrix, Kolby Jardine, Robinson Negron-Juarez, Bruno Gimenez, Gilberto Pastorello, Thomas Powell, Megha Sandesh, Jeffrey Warren, Brett Wolfe, Jeff Chambers, Lara Kueppers, Nate McDowell, Deb Agarwal(2018). FRAMES Metadata Reporting Templates for Ecohydrological Observations, version 1.1. NGEE Tropics Data Collection. Accessed at http://dx.doi.org/10.15486/ngt/1419956.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

DECOVALEX-2023 Task E Specification (Rev. 0)

This report is the Task E specification (Revision 0) for DECOVALEX-2023. Task E is focused on understanding thermal, hydrological, mechanical and chemical (THMC) processes, especially related to predicting brine migration in heated salt. The main test case being used is the ongoing Brine Availability Test in Salt (BATS) heater test located underground at the Waste Isolation Pilot Plant (WIPP) in Carlsbad, New Mexico. This report provides short motivational background, a summary of relevant experiments and data, and a step-by-step plan for the analysis by the teams participating in Task E (Rev. 0 includes detailed description of steps 0 and 1). This document will be revised, and more detail will be added to later steps during DECOVALEX-2023.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

White Paper: Background Information on ARPA-E's Reuse Program

This document provides supplemental information for ARPA-E’s exploratory research program, “Recycle Underutilized Solids to Energy” (REUSE). The goal is to provide additional technical information to prospective Applicants. Further information is available in a blog interview and webinar at https://arpa-e.energy.gov/?q=news-item/trash-treasure-reuse-creates-feedstock-plastic-waste. Award information, submission requirements, evaluation criteria, and other applicable information is provided in Funding Opportunity Announcements DE-FOA-0001953 and DE-FOA-0001954 (SBIR/STTR). REUSE-specific requirements are provided in Topic K of those FOAs, and is available at https://arpa-e-foa.energy.gov/Default.aspx?Search=0001953&SearchType=#FoaIde8647d89-1cac-4b58-8622-1b04de8958c4. Under the REUSE Topic, ARPA-E seeks to fund the development of technologies to convert high-energy materials currently going to landfills to a high-energy content liquid product capable of displacing energy imports used for fuel or chemical production. The high-energy materials include plastics (#1-7 polymers, rubber, and composites) and paper. As discussed below, we estimate 30-34 MM ton plastic, 2-6 MM ton rubber, 18 MM ton of paper, and up to 0.1 MM ton composites are potentially available annually for this purpose. These numbers may be conservative based on changes in the plastic and paper export markets. ARPA-E anticipates deployment of multiple low-cost, simple, flexible, small-scale (100-500 ton per day) regional facilities using modular plants. This scale is consistent with the sources for high-energy materials, which include ~300 Material Recovery Facilities and industrial waste sources. The assumption is that such facilities can be more economical than the paradigm of large-scale facilities making purity products, due to cost for transporting and aggregating waste and the high operating costs (OPEX) and capital cost (CAPEX) for product purification. This document gives a brief technical review for multiple potential process technologies. The review is not intended to be comprehensive or limiting, only to provide an introduction to potential Applicants.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Hyper Parameter Tuning in Neural Optical Image Categorizer for the E-log (NOICE

The Fermilab Accelerator Division Electronic logbook (E-log) is a record of all the activities and events in the Division for the past 10 years and more. The Elog search function is a valuable resource and the institutional memory of the accelerator complex. About 300,000 files are stored in the E-log, of which the vast majority are images attached to entries and comments. The visual information contained in the images is not presently searchable. The goal of team NOICE (Neural Optical Image Categorizer for the E-log) was to design a neural network able to produce label categories for these images for use by searches. The group developed a dataset and trained a convolutional neural network (CNN) with optimized hyperparameter. Final performance metrics are presented.

Njekeu, Terence Franck↗