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DOE OSTI2024

Optimization using pathwise algorithmic derivatives of electromagnetic shower simulations

Among the well-known methods to approximate derivatives of expectancies computed by Monte-Carlo simulations, averages of pathwise derivatives are often the easiest one to apply. Computing them via algorithmic differentiation typically does not require major manual analysis and rewriting of the code, even for very complex programs like simulations of particle-detector interactions in high-energy physics. However, the pathwise derivative estimator can be biased if there are discontinuities in the program, which may diminish its value for applications. This work integrates algorithmic differentiation into the electromagnetic shower simulation code HepEmShow based on G4HepEm, allowing us to study how well pathwise derivatives approximate derivatives of energy depositions in a sampling calorimeter with respect to parameters of the beam and geometry. We found that when multiple scattering is disabled in the simulation, means of pathwise derivatives converge quickly to their expected values, and these are close to the actual derivatives of the energy deposition. Additionally, we demonstrate the applicability of this novel gradient estimator for stochastic gradient-based optimization in a model example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2000

On Geomagnetism and Paleomagnetism I

A partial description of Earth's broad scale, core-source magnetic field has been developed and tested three ways. The description features an expected, or mean, spatial magnetic power spectrum that is approximately inversely proportional to horizontal wavenumber atop Earth's core. This multipole spectrum describes a magnetic energy range; it is not steep enough for Gubbins' magnetic dissipation range. Temporal variations of core multipole powers about mean values are to be expected and are described statistically, via trial probability distribution functions, instead of deterministically, via trial solution of closed transport equations. The distributions considered here are closed and neither require nor prohibit magnetic isotropy. The description is therefore applicable to, and tested against, both dipole and low degree non-dipole fields. In Part 1, a physical basis for an expectation spectrum is developed and checked. The description is then combined with main field models of twentieth century satellite and surface geomagnetic field measurements to make testable predictions of the radius of Earth's core. The predicted core radius is 0.7% above the 3480 km seismological value. Partial descriptions of other planetary dipole fields are noted.

Voorhies, Coerte V.↗

DOE OSTI2026

Search for the nonresonant and resonant production of a Higgs boson in association with an additional scalar boson in the $γγττ$ final state in proton-proton collisions at $\sqrt{s}=13$ TeV

The results of a search for the production of two scalar bosons in final states with two photons and two tau leptons are presented. The search considers both nonresonant production of a Higgs boson pair, HH, and resonant production via a new boson X which decays either to HH or to H and a new scalar Y. The analysis uses up to 138 fb −1 of proton-proton collision data, recorded between 2016 and 2018 by the CMS experiment at the LHC at a center-of-mass energy of 13 TeV. No evidence for signal is found in the data. For the nonresonant production, the observed (expected) upper limit at 95% confidence level (CL) on the HH production cross section is set at 930 (740) fb, corresponding to 33 (26) times the standard model prediction. At 95% CL, HH production is observed (expected) to be excluded for values of κ λ outside the range between −12 (−9.4) and 17 (15). Observed (expected) upper limits at 95% CL for the X → HH cross section are found to be within 160 to 2200 (200 to 1800) fb, depending on the mass of X. In the X → Y(ττ)H(γγ) search, the observed (expected) upper limits on the product of the production cross section and decay branching fractions vary between 0.059–1.2 fb (0.087–0.68 fb). For the X → Y(γγ)H(ττ) search the observed (expected) upper limits on the product of the production cross section and Y → γγ branching fraction vary between 0.69–15 fb (0.73–8.3 fb) in the low Y mass search, tightening constraints on the next-to-minimal supersymmetric standard model, and between 0.64–10 fb (0.70–7.6 fb) in the high Y mass search.

Beyond Standard Model↗

DOE OSTI2025

Search for the nonresonant and resonant production of a Higgs boson in association with an additional scalar boson in the $γγττ$ final state in proton-proton collisions at $\sqrt{s}$ = 13 TeV

The results of a search for the production of two scalar bosons in final states with two photons and two tau leptons are presented. The search considers both nonresonant production of a Higgs boson pair, HH, and resonant production via a new boson X which decays either to HH or to H and a new scalar Y. The analysis uses up to 138 fb$^{-1}$ of proton-proton collision data, recorded between 2016 and 2018 by the CMS experiment at the LHC at a center-of-mass energy of 13 TeV. No evidence for signal is found in the data. For the nonresonant production, the observed (expected) upper limit at 95% confidence level (CL) on the HH production cross section is set at 930 (740) fb, corresponding to 33 (26) times the standard model prediction. At 95% CL, HH production is observed (expected) to be excluded for values of $κ_λ$ outside the range between $-$12 ($-$9.4) and 17 (15). Observed (expected) upper limits at 95% CL for the XHH cross section are found to be within 160 to 2200 (200 to 1800) fb, depending on the mass of X. In the X $\to$ Y($γγ$)H($ττ$) search, the observed (expected) upper limits on the product of the production cross section and decay branching fractions vary between 0.059$-$1.2 fb (0.087$-$0.68 fb). For the X $\to$ Y($γγ$)H($ττ$) search the observed (expected) upper limits on the product of the production cross section and Y $to$ $γγ$ branching fraction vary between 0.69$-$15 fb (0.73$-$8.3 fb) in the low Y mass search, tightening constraints on the next-to-minimal supersymmetric standard model, and between 0.64$-$10 fb (0.70$-$7.6 fb) in the high Y mass search.

FOS: Physical sciences↗

NASA NTRS1998

On Geomagnetism and Paleomagnetism

A statistical description of Earth's broad scale, core-source magnetic field has been developed and tested. The description features an expected, or mean, spatial magnetic power spectrum that is neither "flat" nor "while" at any depth, but is akin to spectra advanced by Stevenson and McLeod. This multipole spectrum describes the magnetic energy range; it is not steep enough for Gubbins' magnetic dissipation range. Natural variations of core multipole powers about their mean values are to be expected over geologic time and are described via trial probability distribution functions that neither require nor prohibit magnetic isotropy. The description is thus applicable to core-source dipole and low degree non-dipole fields despite axial dipole anisotropy. The description is combined with main field models of modem satellite and surface geomagnetic measurements to make testable predictions of: (1) the radius of Earth's core, (2) mean paleomagnetic field intensity, and (3) the mean rates and durations of both dipole power excursions and durable axial dipole reversals. The predicted core radius is 0.7% above the 3480 km seismologic value. The predicted root mean square paleointensity (35.6 mu T) and mean Virtual Axial Dipole Moment (about 6.2 lx 1022 Am(exp 2)) are within the range of various mean paleointensity estimates. The predicted mean rate of dipole power excursions, as defined by an absolute dipole moment <20% of the 1980 value, is 9.04/Myr and 14% less than obtained by analysis of a 4 Myr paleointensity record. The predicted mean rate of durable axial dipole reversals (2.26/Myr) is 2.3% more than established by the polarity time-scale for the past 84 Myr. The predicted mean duration of axial dipole reversals (5533 yr) is indistinguishable from an observational value. The accuracy of these predictions demonstrates the power and utility of the description, which is thought to merit further development and testing. It is suggested that strong stable stratification of Earth's uppermost outer core leads to a geologically long interval of no dipole reversals and a very nearly axisymmetric field outside the core. Statistical descriptions of other planetary magnetic fields are outlined.

Voorhies, Coerte V.↗

NASA NTRS1984

A dynamo theory prediction for solar cycle 22 - Sunspot number, radio flux, exospheric temperature, and total density at 400 km

Using the 'dynamo theory' method to predict solar activity, a value for the smoothed sunspot number of 109 + or - 20 is obtained for solar cycle 22. The predicted cycle is expected to peak near December, 1990 + or - 1 year. Concommitantly, F(10.7) radio flux is expected to reach a smoothed value of 158 + or - 18 flux units. Global mean exospheric temperature is expected to reach 1060 + or - 50 K and global total average total thermospheric density at 400 km is expected to reach 4.3 x 10 to the -15th gm/cu cm + or - 25 percent.

Schatten, K. H.↗

NASA NTRS1986

A dynamo theory prediction for solar cycle 22: Sunspot number, radio flux, exospheric temperature, and total density at 400 km

Using the dynamo theory method to predict solar activity, a value for the smoothed sunspot number of 109 + or - 20 is obtained for solar cycle 22. The predicted cycle is expected to peak near December, 1990 + or - 1 year. Concommitantly, F(10.7) radio flux is expected to reach a smoothed value of 158 + or - 18 flux units. Global mean exospheric temperature is expected to reach 1060 + or - 50 K and global total average total thermospheric density at 400 km is expected to reach 4.3 x 10 to the -15th gm/cu cm + or - 25 percent.

Schatten, K. H.↗

NASA NTRS2003

Assessment of Air Quality in the International Space Station (ISS) and Space Shuttle Based on Samples Returned Aboard STS-ll1 (UF2) in June 2002

The toxicological assessments of grab sample canisters (GSCs) and 2 solid sorbent air samplers (SSASs) returned aboard STS-111 are reported. Analytical methods have not changed from earlier reports. Surrogate standard recoveries from the GSCs were 86-106% and 62% to 136 % from the SSASs; 2 tubes with low surrogate recoveries were not reported. Pressure tracking indicated no leaks in the canisters during analysis. Recoveries from lab and trip controls for formaldehyde analyses ranged from 87 to 96%. The two general criteria used to assess air quality are the total-non-methane-volatile organic hydrocarbons (NMVOCs) and the total T-value (minus the CO2 and formaldehyde contributions). Because of the inertness of Freon 218 (octafluoropropane, OFP), Its contribution to the NMVOC is subtracted and tabulated separately. Control of atmospheric alcohols is important to the water recovery system engineers, hence total alcohols (including acetone) are also shown for each sample. Because formaldehyde is quantified from sorbent badges, its concentration is listed separately. The table shows that the air quality in general was acceptable for crew respiration; however, certain values shown in bold require further explanation. The 1.05 T value on 2/28/02 was caused by an unusually high measurement ofhexamethylcyc1otrisiloxane (T value = 0.50), which is not a concern. The MPLM T value of 1.42 and the alcohol level of 7.5 mg/cu m were due to an overall polluted atmosphere, which was expected at first entry. The major T-value component was carbon monoxide at a contribution of 0.44 units. Since the crew was only exposed momentarily to the polluted atmosphere, no health effects are expected. The formaldehyde value of 0.060 mg/cu m found in the Lab sample from 3/27/02 is cause for concern because the Lab consistently shows higher concentrations of formaldehyde than the SM and occasionally the concentrations are above the acceptable guideline. Levels of OFP have remained low, suggesting that no further leaks of the SM air conditioner have occurred.

James, John T.↗

DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗

DOE OSTI2026

Experimental and Computational Study of Weld Drop-Through Hydraulic Effects in Multi-Layer Concentric Pipes Servicing Cryogenic Liquid Hydrogen

The Cryogenic Moderator System (CMS) at the Oak Ridge National Laboratory (ORNL)-Spallation Neutron Source (SNS) supplies liquid hydrogen, through vacuum insulated transfer lines to the moderators. The welding process used to make the transfer lines produces weld drop-through, which can constrict the flow of hydrogen and/or cause thermal bridges between adjacent layers. To ensure proper operation of the CMS it is therefore necessary to conduct a flow test to verify the pressure drop caused by the welds. Measurements in as-built piping sections intended to provide liquid hydrogen service to the SNS-CMS system were performed to test the effect of weld penetrations into the fluid flow area focusing on pressure drop effects. The reference test sections were designed using prototypical piping dimensions, materials and expected penetration welds. A numerical study using Computational Fluid Dynamics (CFD) tools in the transfer lines provided a conversion factor from the pressure drop measured in the lines with water to the expected pressure drop using liquid cryogenic hydrogen. The results show evidence of a maximum pressure drop modification in water of 78 KPa in the tested parts, which scales to liquid hydrogen as PHydrogen = 5.2 KPa. The maximum measured equivalent blockage area percentage was found in the as-built TDM transfer line spool 2 with a value of 31%. The measured values obtained in the as-built transfer lines provided accurate values to estimate the expected total pressure drop in the CMS system providing operational limits for the current recirculatory capacity. The effect of the weld drop-through in hydrogen evacuation capacity scenarios was better evaluated as a result of this study.

Dominguez-Ontiveros, Elvis [ORNL] (ORCID:000000018↗

DOE OSTI2022

Medium- and heavy-duty value of technology improvement

Improvements in vehicle technology impact the purchase price of a vehicle and its operating cost. In this study, the monetary benefit of a technology improvement includes the potential reduction in vehicle price from using cheaper or smaller components, as well as the discounted value of the fuel cost savings. As technology progresses over time, the value and benefit of improving technology varies as well. In this study, the value of improving a few selected technologies (battery energy density, electric drive efficiency, tire rolling resistance, aerodynamics, light weighting) is studied and the value of the associated cost saving is quantified. The change in saving as a function of time, powertrain selection and vehicle type is also quantified. For example, a 10% reduction in aerodynamic losses is worth $24,222 today but only $8,810 in 2030 in an electric long haul truck. The decrease in value is primarily due to expected battery cost reduction over time. The same loss reduction in a 2030 conventional long haul truck is worth $5,117 and is primarily driven by a reduction in diesel expenditure. For conventional vehicles, the value of technology improvement is likely to increase over time as diesel price is expected to increase over the next decades while for electric vehicles, the value of technology improvement is likely to decrease as battery energy density increases and cost decreases. The study focuses on medium- and heavy-duty applications where cost of driving is of paramount importance. The savings realized from each technology improvement serve as an upper limit for how much can be spent to acquire that improvement in technology.

Freyermuth, Vincent↗

NASA NTRS1975

Centaur Standard Shroud (CSS) static ultimate load structural tests

A series of tests were conducted on the jettisonable metallic shroud used on the Titan/Centaur launch vehicle to verify its structural capabilities and to evaluate its structural interaction with the Centaur stage. A flight configured shroud and the interfacing Titan/Centaur structural assemblies were subjected to tests consisting of combinations of applied axial and shear loads to design ultimate values, including a set of tests on thermal conditions and two dynamic response tests to verify the analytical stiffness model. The strength capabilities were demonstrated at ultimate (125 percent of design limit) loads. It was also verified that the spring rate of the flight configured shroud-to-Centaur forward structural deflections of the specimen became nonlinear, as expected, above limit load values. This test series qualification program verified that the Titan/Centaur shroud and the Centaur and Titan interface components are qualified structurally at design ultimate loads.

Source record↗

DOE OSTI2022

Optical Characterization of OMT-Coupled TES Bolometers for LiteBIRD

Feedhorn- and orthomode transducer- (OMT) coupled transition edge sensor (TES) bolometers have been designed and micro-fabricated to meet the optical specifications of the LiteBIRD high frequency telescope (HFT) focal plane. Here, we discuss the design and optical characterization of two LiteBIRD HFT detector types: dual-polarization, dual-frequency-band pixels with 195/280 GHz and 235/337 GHz band centers. Results show well-matched passbands between orthogonal polarization channels and frequency centers within 3% of the design values. The optical efficiency of each frequency channel is conservatively reported to be within the range 0.64–0.72, determined from the response to a cryogenic, temperature-controlled thermal source. These values are in good agreement with expectations and either exceed or are within 10% of the values used in the LiteBIRD sensitivity forecast. Lastly, we report a measurement of loss in Nb/SiN x /Nb microstrip at 100 mK and over the frequency range 200–350 GHz, which is comparable to values previously reported in the literature.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Superallowed 0 + → 0 + nuclear β decays: 2020 critical survey, with implications for V ud and CKM unitarity

A new critical survey of all half-life, decay-energy and branching-ratio measurements related to 23 superallowed 0 + → 0 + β decays is presented. Included are 222 individual measurements of comparable precision obtained from 174 published references. Compared with our last survey in 2015, we have added results from 28 new publications and eliminated an approximately equal number whose results have been superseded by much more precise modern data. We obtain world-average ft values for each of the 21 transitions that have a complete set of data, then apply radiative and isospin-symmetry-breaking corrections to extract “corrected” Ft values. Fifteen of these Ft values now have a precision of 0.3% or better and all take the same value within statistics, as expected from conservation of the vector current. Their average, Ft¯, when combined with the muon lifetime, yields the up-down quark-mixing element of the Cabibbo-Kobayashi-Maskawa matrix, V ud = 0.97373 ± 0.00031. This is lower than our 2015 result by one standard deviation and its uncertainty is increased by 50%. This is a consequence, not of any shifts in the experimental data, but of new calculations for the radiative corrections. The lower V ud value now leads to greater tension in the top-row test of unitarity in the CKM matrix. Updates in experimental data have independently led to a factor-of-two tighter limit being set on the possible existence of a scalar interaction. In conclusion, the new limit on Fierz interference is b F ≤ 0.0033 at the 90% confidence level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Biocatalytic gateway to convert glycerol into 3-hydroxypropionic acid in waste-based biorefineries: Fundamentals, limitations, and potential research strategies

Microbial conversion of bioenergy-derived waste glycerol into value-added chemicals has emerged as an important bioprocessing technology due to its eco-friendliness, feasible technoeconomics, and potential to provide sustainability in biodiesel and bioethanol production. Glycerol is an abundant liquid waste from bioenergy plants with a projected volume of 6 million tons by 2025, accounting for about 10% of biodiesel and 2.5% of bioethanol yields. 3-Hydroxypropionic acid (3-HP) is a major product of glycerol bioconversion, which is the third largest biobased platform compound with expected market size and value of 3.6 million tons/year and USD 10 billion/year, respectively. Despite these biorefinery values, 3-HP biosynthesis from glycerol is still at an immature stage of commercial exploitation. The main challenges behind this immaturity are the toxic effects of 3-HPA on cells, the distribution of carbon flux to undesirable pathways, low tolerance of cells to glycerol and 3-HP, co-factor dependence of enzymes, low enzyme activity and stability, and the problems of substrate inhibition and specificity of enzymes. To address these challenges, it is necessary to understand the fundamentals of glycerol bioconversion and 3-HP production in terms of metabolic pathways, related enzymes, cell factories, midstream process configurations, and downstream 3-HP recovery, as discussed in this review critically and comprehensively. It is equally important to know the current challenges and limitations in 3-HP production, which are discussed in detail along with recent research efforts and remaining gaps. Finally, possible research strategies are outlined considering the recent technological advances in microbial biosynthesis, aiming to attract further research efforts to achieve a sustainable and industrially exploitable 3-HP production technology. Here, by discussing the use of advanced tools and strategies to overcome the existing challenges in 3-HP biosynthesis, this review will attract researchers from many other similar biosynthesis technologies and provide a common gateway for their further development.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2012

Aircraft system modeling error and control error

A method for modeling error-driven adaptive control of an aircraft. Normal aircraft plant dynamics is modeled, using an original plant description in which a controller responds to a tracking error e(k) to drive the component to a normal reference value according to an asymptote curve. Where the system senses that (1) at least one aircraft plant component is experiencing an excursion and (2) the return of this component value toward its reference value is not proceeding according to the expected controller characteristics, neural network (NN) modeling of aircraft plant operation may be changed. However, if (1) is satisfied but the error component is returning toward its reference value according to expected controller characteristics, the NN will continue to model operation of the aircraft plant according to an original description.

Kulkarni, Nilesh V.↗

DOE OSTI2021

Analysis of Oil and Gas Ethane and Methane Emissions in the Southcentral and Eastern United States Using Four Seasons of Continuous Aircraft Ethane Measurements

In the last decade, much work has been done to better understand methane (CH 4 ) emissions from the oil and gas (O&G) industry in the United States. Ethane (C 2 H 6 ), a gas that is co-emitted with thermogenic sources of CH 4 , is emitted in the US predominantly by the O&G sector. Here, in this study, we perform an inverse analysis on 200 h of atmospheric boundary layer C 2 H 6 measurements to estimate C 2 H 6 emissions from the US O&G sector. Measurements were collected from 2017 to 2019 as part of the Atmospheric Carbon and Transport (ACT) America aircraft campaign and encompass much of the central and eastern United States. We find that for the fall, winter, and spring campaigns, C 2 H 6 data consistently exceeds values that would be expected based on EPA O&G leak rate estimates by more than 50%. C 2 H 6 observations from the summer 2019 data set show significantly lower C 2 H 6 enhancements in the southcentral region that cannot be reconciled with data from the other three seasons, either due to complex meteorological conditions or a temporal shift in the emissions. Combining the fall, winter, and spring C 2 H 6 posterior emissions estimate to an inventory of O&G CH 4 emissions, we estimate that O&G CH 4 emissions are larger than EPA inventory values by 48%–76%. Uncertainties in the gas composition data limit the accuracy of using C 2 H 6 as a proxy for O&G CH 4 emissions. These limits could be resolved retroactively by increasing the availability of industry-collected gas composition data.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

WMAP Detection of Early Reionization

The Wilkinson Microwave Anisotropy Probe (WMAP) has mapped the full sky in Stokes I, Q, and U parameters at frequencies 23, 33, 41, 61, and 94 GHz. We detect correlations between the temperature and polarization maps significant at more than 10 standard deviations. The correlations are inconsistent with instrument noise and are significantly larger than the upper limits established for potential systenatic errors. The correlations are present in all WMAP frequency bands with similar amplitude from 23 to 94 GHz, and are consistent with a superposition of a CMB signal with a weak foreground. The fitted CMB component is robust against different data combinations and fitting techniques. On small angular scales the WMAP data show the temperature-polarization correlation expected from adiabatic density perturbations. The data for $\ell > 20$ agree well with the signal predicted solely from the temperature power spectra, with no additional free parameters. The existence of correlations on super-horizon scales provides significant support for inflationary cosmologies. We detect excess power on large angular scales compared to predictions based on the temperature power spectra alone. The excess power is well described by reionization at redshift $11 < z < 30$ at 95\% confidence. A model-independent fit to reionization optical depth yields results consistent with the best-fit $\Lambda$CDM model, with best fit value $\tau = 0.17 \pm 0.04$ at 68\% confidence, including systematic and foreground uncertainties. This value is larger than expected given the detection of a Gunn-Peterson trough in the absorption spectra of distant quasars, and implies that the universe has a complex ionization history. I will discuss the WMAP data and its implications for reionization in the early universe.

Kogut, A.↗