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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Listeria monocytogenes loss of cultivability on carrot is associated with the formation of mesosome-like structures

Raw carrot is known to have antimicrobial activity against Listeria monocytogenes, but the mechanism of action has not been fully elucidated. In this study, we examined carrot antilisterial activity against several strains of Listeria species (including L. grayi, L. innocua, L. seeligeri, and L. welshimeri) and L. monocytogenes. A representative strain of L. monocytogenes was subsequently used for further characterizing carrot antilisterial activity. Exposure to fresh-cut carrot for 15 min resulted in a similar loss of cultivability, ranging from 2.5 to 4.7 log units, across all Listeria strains evaluated. L. monocytogenes recovered from the fresh-cut surface of different raw carrots was 1.6 to 4.1 log lower than levels obtained from paired boiled carrot samples with abolished antilisterial activity. L. monocytogenes levels recovered from fresh-cut carrot were 2.8 to 3.1 log lower when enumerated by culture-dependent methods than by the culture-independent method of PMAxx-qPCR, a qPCR assay that is performed using DNA pre-treated to selectively sequester DNA from cells with injured membranes. These results suggested that L. monocytogenes loss of cultivability on fresh-cut carrot was not associated with a loss of L. monocytogenes cell membrane integrity and putative cell viability. Transmission electron microscopy imaging revealed that L. monocytogenes rapidly formed mesosome-like structures upon exposure to carrot fresh-cut surface but not upon exposure to boiled carrot surface, suggesting there may be an association between the formation of these mesosome-like structures and a loss of cultivability in L. monocytogenes. As a result, further research is necessary to conclude the causality of this association.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

An Observed Transition of Galaxy Spins on Void Surfaces

In linear theory, the galaxy angular momentum vectors that originate from initial tidal interactions with surrounding matter distribution intrinsically develop perpendicular alignments with the directions of maximum matter compression, regardless of galaxy mass. In simulations, however, galaxy spins exhibit parallel alignments in the mass range lower than a certain threshold, which depends on redshift, web type, and background cosmology. We show that the observed three-dimensional spins of the spiral galaxies located on the void surfaces from the Sloan Digital Sky Survey indeed transit from perpendicular to parallel alignments with the directions toward the nearest void centers at the threshold zone, 9.51 $\leqslant$ log[M th,$\star$ /(h -1 M ⊙ )] $\leqslant$ 10.03. This study presents the first direct observational evidence for the occurrence of mass-dependent spin transition of real galaxies with respect to non-filamentary structures of the cosmic web, opening a way to constrain the initial conditions of the early universe by measuring the spin transition threshold.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

MassIVE MSV000095714

Proteomic analysis reveals translation-related proteins are significantly altered in response to stabilized G4s. Identification of the importance of translation factors in overcoming G4s led to the question of how E. coli cells generally respond to chemicals that stabilize such structures. As a first step in addressing this question, a proteomic analysis was carried out to measure the quantitative effects of NMM on the levels of individual proteins in E. coli. Protein levels from early log-phase cultures of delta-tolC and delta-tolC tufA::kan strains grown in the presence or absence of NMM were measured to assess how reduced EF- Tu levels and NMM impacted expression.

Bottom-up proteomics↗

DOE OSTI2025

CMB-HD as a probe of dark matter on sub-galactic scales

We show for the first time that high-resolution CMB lensing observations can probe structure on sub-galactic scales. In particular, a CMB-HD experiment can probe out to k ∼ 55 h/Mpc, corresponding to halo masses of about 10 8 M ⊙ . Over the range 0.005 h/Mpc eff+ ∑ mν + m WDM + log 10 T AGN + A kSZ + n kSZ model; here T AGN characterizes the strength of the feedback, and A kSZ and n kSZ allow freedom in the amplitude and slope of the kinetic Sunyaev-Zel'dovich power spectrum. This work provides an initial exploration of what can be achieved with reasonable assumptions about systematic effects. We make the CMB-HD Fisher code used here publicly available, and note that it can be modified to use any non-CDM model that changes the matter power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Turbulence Modeling with Nek5000/RS, SOD2D and Alya

We present Validation and Verification (V & V) study of two high-order spectral element method (SEM) based Computational Fluid Dyanimcs (CFD) codes that we will utilize for work on turbulence modeling: Nek5000 and SOD2D. While the former solves the incompressible form of Navier-Stokes equation, the latter works with compressible set of equations and uses an entropy-viscosity formulation to account for the discontinuities for high Mach number flows. We demonstrate the accuracy of these codes for two benchmark sub-sonic turbulent flows: periodic channel and pipe flow, by carrying out first and second order statistical analysis, grid convergence and turbulent structure analysis using wall-resolved large eddy simulations (WRLES). Later, we report on the implementation and testing of various wall-modeling strategies for large eddy simulation of turbulent flows in Nek5000. These include both classical log-law based and decision-tree based machine-learning models. Accuracy of these closure strategies are analyzed and necessary future work is outlined.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Demonstration of a multi-channel fluidized bed particle–supercritical carbon dioxide heat exchanger for concentrating solar applications

High-temperature thermal energy storage in oxide particles at temperatures above 600°C can couple concentrated solar energy with high-efficiency thermal power cycles to provide dispatchable solar-driven electricity. Challenges remain in developing cost-effective primary heat exchangers, which require expensive alloys, to extract the high-temperature thermal energy from the particles to power cycle fluids, such as supercritical CO 2 (sCO 2 ) in recuperated Brayton cycles. To explore one pathway for cost-effective, high-temperature particle heat exchangers, the current study demonstrates a shell-and-plate, particle–sCO 2 heat exchanger with narrow- channel fluidized beds coupled with micro-channel sCO 2 flows in the heat exchanger walls. This study evaluates the feasibility of multiple parallel, narrow-channel fluidized beds in shell-and-plate particle–sCO 2 HXs, to achieve high bed-wall heat fluxes at elevated temperatures. A reduced-order model simulates the narrow- channel, fluidized-bed particle–sCO 2 heat exchanger to design the fluidized bed geometry, in terms of depth, height, and number of channels,for a nominal 40-kWth heat exchanger at particle and sCO 2 inlet temperatures up to 600 °C and 400 °C respectively. The resulting shell-and-plate heat exchanger design operates with bubbling fluidization of the downward-flowing oxide particles to enhance bed-wall heat transfer. The heat exchanger core is fabricated with etched sCO 2 micro-channels in thin wall plates that are diffusion bonded to spacer frames to form the shell-and-plate structure with 12 parallel, fluidized bed channels, 10.4 mm deep. The heat exchanger is tested at the National Solar Thermal Test Facility at Sandia National Laboratories with CARBOBEAD HSP particles at design particle flow rates of 0.20 kg s –1 and inlet temperatures up to 525 °C. Results show that fluidization across multiple parallel channel beds can maintain uniform particle inventory with a common freeboard zone above the heat exchanger core. Bubbling fluidization improves particle–wall heat transfer coefficients but also increases axial dispersion of particle thermal energy, which lowers the log- mean temperature difference such that total heat transfer remains relatively constant to within ±10% over a broad range of fluidization gas velocities. The axial dispersion required particle and sCO 2 flow rates to be increased by 25% over model-designed conditions to achieve the targeted 40 kWth, which indicates the importance of incorporating axial dispersion into heat exchanger design models and of deploying bed structures to suppress it. Furthermore, this study demonstrates the feasibility and preferred fluidizing gas conditions for particle heat exchangers for releasing high-temperature thermal energy storage systems.

14 SOLAR ENERGY↗

DOE OSTI2023

Novel angular velocity estimation technique for plasma filaments

Magnetic field aligned filaments such as blobs and edge localized mode filaments carry significant amounts of heat and particles to the plasma facing components and they decrease their lifetime. The dynamics of these filaments determine at least a part of the heat and particle loads. These dynamics can be characterized by their translation and rotation. In this paper, we present an analysis method novel for fusion plasmas, which can estimate the angular velocity of the filaments on frame-by-frame time resolution. After pre-processing, the frames are two-dimensional (2D) Fourier-transformed, then the resulting 2D Fourier magnitude spectra are transformed to log-polar coordinates, and finally the 2D cross-correlation coefficient function (CCCF) is calculated between the consecutive frames. The displacement of the CCCF’s peak along the angular coordinate estimates the angle of rotation of the most intense structure in the frame. Further, the proposed angular velocity estimation method is tested and validated for its accuracy and robustness by applying it to rotating Gaussian-structures. The method is also applied to gas-puff imaging measurements of filaments in National Spherical Torus Experiment plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Zero-Truncated Poisson Tensor Decomposition for Sparse Count Data

We propose a novel statistical inference paradigm for zero-inflated multiway count data that dispenses with the need to distinguish between true and false zero counts. Our approach ignores all zero entries and applies zero-truncated Poisson regression on the positive counts. Inference is accomplished via tensor completion that imposes low-rank structure on the Poisson parameter space. Our main result shows that an $\textit{N}$-way rank-R parametric tensor 𝓜 ϵ (0, ∞) $I$Χ∙∙∙Χ$I$ generating Poisson observations can be accurately estimated from approximately $IR^2 \text{log}^2_2(I)$ non-zero counts for a nonnegative canonical polyadic decomposition. Several numerical experiments are presented demonstrating that our zero-truncated paradigm is comparable to the ideal scenario where the locations of false zero counts are known $\textit{a priori}$.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

lllinois Storage Corridor CarbonSAFE Phase III: Pre-drilling Site Assessment: Prairie State Generating Company

The Illinois Storage Corridor project will drill a stratigraphic test well as part of the Illinois Storage Corridor CarbonSAFE Phase 3 project near the Prairie State Generating Company coal-fired power plant near Marissa, Illinois. The pre-drilling site evaluation has considered the primary target reservoirs, the Potosi Dolomite and St. Peter Sandstone, and primary seal, the Maquoketa Group. Data to be collected from the well include core, fluid samples, in situ well tests, geophysical logs intended to provide information on lithologic, geomechanical, and geophysical characteristics to determine the feasibility for the geologic sequestration of 50 million metric tons or more of injected carbon dioxide. The planned drilling site has been evaluated using available subsurface geologic data and analyses from the Illinois Basin. These data provide lithologic and structural information, shallow groundwater resource distribution, location of known nearby wellbores, and regional drilling characteristics. The data were used to generate geologic structure and isopach maps for the target reservoir and caprock strata and for prognosing the tops of major lithologic units to aid drilling and coring procedures. The regional analyses indicate that no known structural features are expected to negatively impact the target storage reservoir or caprock. No protected and sensitive areas, groundwater resources, or existing resource development are expected to be impacted by the proposed well drilling activities. The well is planned to be drilled to a total depth of approximately 5,600 feet (1,707 m) and terminate in the Precambrian. Cores (up to 5 intervals) will be collected from the Maquoketa Group, confining units above the St. Peter Sandstone, St. Peter Sandstone, confining units of the Potosi Dolomite and the Potosi Dolomite. Water samples will be attempted to be collected from the St. Peter Sandstone and Potosi Dolomite. Potential impact on drilling progress is a lost circulation zone in the Potosi Dolomite, which has been demonstrated to have intermittent cavernous porosity from karstification elsewhere in the Illinois Basin. This document also presents a preliminary coring and sampling program, proposed logging suite, and well testing program, all of which will be reviewed during drilling.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

25 Siβ + -decay spectroscopy

Background: β-decay spectroscopy provides valuable information on exotic nuclei and a stringent test for nuclear theories beyond the stability line. Purpose: To search for new β-delayed protons and γ rays of 25 Si to investigate the properties of 25 Al excited states. Method: 25 Si β decays were measured by using the Gaseous Detector with Germanium Tagging system at the National Superconducting Cyclotron Laboratory. The protons and γ rays emitted in the decay were detected simultaneously. Here, a Monte Carlo method was used to model the Doppler broadening of 24 Mg γ-ray lines caused by nuclear recoil from proton emission. Shell-model calculations using two newly developed universal sd-shell Hamiltonians were performed. Results: The most precise 25Si half-life to date has been determined. A new proton branch at 724(4) keV and new proton-γ-ray coincidences have been identified. Three 24 Mg γ-ray lines and eight 25 Al γ-ray lines are observed for the first time in 25 Si decay. The first measurement of the 25 Si β-delayed γ-ray intensities through the 25 Al unbound states is reported. All the bound states of 25 Al are observed to be populated in the β decay of 25 Si. Several inconsistencies between the previous measurements have been resolved, and new information on the 25 Al level scheme is provided. An enhanced decay scheme has been constructed and compared to the mirror decay of 25 Na and the shell-model calculations. Conclusions: The measured excitation energies, γ-ray and proton branchings, log $ft$ values, and Gamow-Teller transition strengths for the states of 25 Al populated in the β decay of 25 Si are in good agreement with the shell model calculations, offering gratifyingly consistent insights into the fine nuclear structure of 25 Al.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Performance evaluation of the USGS velocity model for the San Francisco Bay Area

In this study, we evaluated the performance of the United States Geological Survey velocity model developed for the San Francisco Bay Area (SFBA), version 21.1. The evaluation was performed through high-resolution three-dimensional physics-based ground motion simulations of seven small-magnitude earthquakes (ranging from magnitude 3.8 to 4.4) that occurred on the eastern side of the San Francisco Bay. The simulations were performed in the frequency range from 0 to 5 Hz with a minimum shear-wave velocity of 250 m/s, which allowed the capture of wave propagation effects of the near-surface soft materials that characterize local basins. Based on the direct comparison of Fourier amplitude spectra between recorded and simulated ground motions for more than 250 stations, we found that the velocity model generally performs well in the frequency range of 0.2–5 Hz. The median value of the Fourier amplitude residuals was found to be near zero for all seven earthquakes. The slight over-prediction of 0.2 log-natural units at frequencies above 3 Hz in our simulations was attributed to the potentially inaccurate representation of the source radiation pattern by a double-couple point source model, and simple representation of shallow small-scale underground structural complexity in the velocity model. Maps of spectral amplitude differences between the simulated and recorded data were used to identify areas responsible for systematic ground motion over-predictions or under-predictions. For example, while some sub-domains over soft sediments show over-prediction patterns, the block east of the Hayward fault is prone to exhibit patterns of under-prediction. These maps can be used to guide future refinements of the SFBA velocity model. Since our simulation methodology allows for the decoupling of the source and wave propagation effects, the ground motion data generated by our simulations can also be used to quantify the epistemic uncertainty due to the velocity model, in empirically based ground motion estimates for the SFBA.

58 GEOSCIENCES↗

DOE OSTI2025

Roughrider Carbon Storage Hub (Final Report)

The Roughrider Carbon Storage Hub was a 2-year project (October 2023 – September 2025) conducted by the Energy & Environmental Research Center (EERC) focused on advancing the feasibility of a commercial-scale carbon dioxide (CO 2 ) geologic storage hub in McKenzie County, North Dakota. The project’s objective was to investigate the potential that stacked storage complexes (multiple deep saline formations) can safely and economically store at least 50 million tonnes of CO 2 within 30 years. The captured CO 2 would be sourced from industrial emitters including project partner ONEOK, Inc.’s gas-processing plants and a planned gas-to-liquids facility. Drilling of the Roughrider 1 stratigraphic test well (14,979-ft total depth) was completed in November 2024. The wellbore intersected four candidate storage formations: Inyan Kara, Broom Creek, Mission Canyon, and Black Island–Deadwood. Operational challenges, including a stuck drill string, were resolved without long-term impact. A comprehensive logging and coring program was conducted, followed by successful well abandonment and site reclamation. Over 660 ft of 4-in. whole core was retrieved. Core plug samples were processed and analyzed for petrophysical and geochemical properties. Results confirmed promising porosity and permeability in the Inyan Kara and Broom Creek Formations and removal of the Mission Canyon and Black Island–Deadwood horizons from further investigation. Data derived from the logging and coring program were used to improve initial geologic models built from legacy data. CO 2 injection simulations showed that the Inyan Kara alone can feasibly store the target mass of CO 2 . Because of subtle differences in geologic structure and porosity trends between the formations, a stacked storage scenario using the Broom Creek and Inyan Kara Formations resulted in a larger overall plume area than using the Inyan Kara alone. Preliminary CO 2 pipeline routes from the industrial sources were mapped utilizing existing rights of way and evaluated for capacity and cost using U.S. Department of Energy Office of Fossil Energy and Carbon Management/National Energy Technology Laboratory models and U.S. Environmental Protection Agency emissions data. Integrating capture, transport, and storage cost estimates with policy incentives (e.g., 45Q credits) provided a total cost-per-ton analysis. Results indicate that the small scale of the volumes to be transported over the cumulative large distances does not support the project’s financial viability. However, the groundwork laid during this project from geological, regulatory, and social perspectives positions the Roughrider hub site as a promising candidate for commercial carbon storage in North Dakota, especially if the economy of scale is introduced for CO 2 transportation to the hub site.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2026

Quantum block encoding for one-pair semiseparable matrices

Quantum block encoding (QBE) is a crucial step in the development of most quantum algorithms, as it provides an embedding of a given matrix into a suitable larger unitary matrix. Historically, the development of efficient techniques for QBE has mostly focused on sparse matrices; less effort has been devoted to data-sparse (e.g., rank-structured) matrices. In this work we examine a particular case of rank structure, namely, one-pair semiseparable matrices. We present a new block encoding approach that relies on a suitable factorization of the given matrix as the product of triangular and diagonal factors. To encode the matrix, the algorithm needs $2\log(N)+7$ ancillary qubits. Assuming that the data input oracles can be implemented with polylogarithmic depth, or that a QRAM input model is available, our proposed method requires $\mathcal{O}({\rm polylog} (N))$ time and has an error of $\mathcal{O}(N^2)$, where $N$ is the matrix size.

Antonioli, Giacomo [Pisa U.; CERN] (ORCID:00090000↗

DOE OSTI2022

B/PS bulges in DESI Legacy edge-on galaxies – I. Sample building

ABSTRACT We present the biggest up-to-date sample of edge-on galaxies with boxy/peanut-shaped (B/PS) bulges and X-structures. The sample was prepared using images from the Dark Energy Spectroscopic Instrument (DESI) Legacy catalogue and contains about 2000 galaxies. To find suitable candidates in catalogue, we made the assumption that the residues (original images minus model) of galaxies with B/PS bulges should exhibit a characteristic X-shape. Galaxies with such features were selected by eye and then used as input data for a neural network training, which was applied to a bigger sample of edge-on galaxies. Using the available data and the photometric models from the literature, we investigated the observational and statistical properties of the sample created. Comparing the B/D ratios for galaxies with and without B/PS bulges, we found that the B/D ratio for galaxies from our sample is statistically higher, with typical values in the range ≈0.2–0.5 depending on the decomposition procedure. We studied how the opening angles φ of the X-structure and the length of its rays are distributed in the formed sample and found them to be consistent with previous measurements and predictions from N-body models, e.g. $\varphi \gtrsim 25{^\circ }$, but measured here for a much larger number of galaxies. We found a sharp increase in the B/PS bulge fraction for stellar masses log M⋆ ≳ 10.4, but for edge-on galaxies, which complements the results of previous works. The sample can be used in future work to test various bar models and their relationship with B/PS bulges, as well as to study their stability and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Flares, Warps, Truncations, and Satellite: The Ultra-thin Galaxy UGC 11859

The structure of the outskirts of galaxies provides valuable information about their past and evolution. Due to their projected orientation, edge-on isolated galaxies effectively serve as test labs in which to study the three-dimensional structures of galaxies, including warps and flares, and to explore the possible sources of such distortions. We analyzed the structure of the apparently isolated edge-on ultra-thin galaxy UGC 11859 to look for the presence of distortions. The deep optical imaging observations (${\mu }_{\mathrm{lim}}=30.6$ and 30.0 $\mathrm{mag}\ {\mathrm{arcsec}}^{-2}$ in the g- and r-bands, respectively) we acquired with the 10.4 m Gran Telescopio Canarias are used to derive the radial and vertical surface brightness profiles and g - r color radial profile. We find that UGC 11859's disk displays a significant gravitational distortion. A warp is clearly detected on one side of the disk, and the galactic plane on both sides of the center shows increasing scale height with an increasing galactocentric radius, indicating the presence of a flare in the stellar distribution. The surface brightness profile of the disk shows a sharp break at 24 kpc galactocentric radius, and a steep decline to larger radii, an "edge-on truncation," which we associate with the presence of the flare. The present study is the first observational support for a connection between truncations and flares. Just beyond the warped side of the disk, a faint galaxy is observed within a small angular distance, identified as a potential interacting companion. Based on ultradeep g and r photometry we estimate that if the potential companion is at the same distance as UGC 11859, the stellar mass of the satellite galaxy is log 10 (M ⊙ ) = ${6.33}_{-0.02}^{+0.02}$ .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Measurement of groomed jet substructure observables in p+p collisions at $\sqrt{s} =$ 200 GeV with STAR

In this letter, measurements of the shared momentum fraction ( z g ) and the groomed jet radius ( R g ), as defined in the SoftDrop algorithm, are reported in p+p collisions at s = 200 GeV collected by the STAR experiment. These substructure observables are differentially measured for jets of varying resolution parameters from R = 0.2 – 0.6 in the transverse momentum range 15 < p T , jet < 60 GeV/ c . These studies show that, in the p T , jet range accessible at s = 200 GeV and with increasing jet resolution parameter and jet transverse momentum, the z g distribution asymptotically converges to the DGLAP splitting kernel for a quark radiating a gluon. The groomed jet radius measurements reflect a momentum-dependent narrowing of the jet structure for jets of a given resolution parameter, i.e., the larger the p T , jet , the narrower the first splitting. For the first time, these fully corrected measurements are compared to Monte Carlo generators with leading order QCD matrix elements and leading log in the parton shower, and to state-of-the-art theoretical calculations at next-to-leading-log accuracy. We observe that PYTHIA 6 with parameters tuned to reproduce RHIC measurements is able to quantitatively describe data, whereas PYTHIA 8 and HERWIG 7, tuned to reproduce LHC data, are unable to provide a simultaneous description of both z g and R g , resulting in opportunities for fine parameter tuning of these models for p+p collisions at RHIC energies. We also find that the theoretical calculations without non-perturbative corrections are able to qualitatively describe the trend in data for jets of large resolution parameters at high p T , jet , but fail at small jet resolution parameters and low jet transverse momenta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Detection of significant antiviral drug effects on COVID-19 with reasonable sample sizes in randomized controlled trials: A modeling study

Development of an effective antiviral drug for Coronavirus Disease 2019 (COVID-19) is a global health priority. Although several candidate drugs have been identified through in vitro and in vivo models, consistent and compelling evidence from clinical studies is limited. The lack of evidence from clinical trials may stem in part from the imperfect design of the trials. We investigated how clinical trials for antivirals need to be designed, especially focusing on the sample size in randomized controlled trials. A modeling study was conducted to help understand the reasons behind inconsistent clinical trial findings and to design better clinical trials. We first analyzed longitudinal viral load data for Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) without antiviral treatment by use of a within-host virus dynamics model. The fitted viral load was categorized into 3 different groups by a clustering approach. Comparison of the estimated parameters showed that the 3 distinct groups were characterized by different virus decay rates (p-value < 0.001). The mean decay rates were 1.17 d -1 (95% CI: 1.06 to 1.27 d -1 ), 0.777 d -1 (0.716 to 0.838 d -1 ), and 0.450 d -1 (0.378 to 0.522 d -1 ) for the 3 groups, respectively. Such heterogeneity in virus dynamics could be a confounding variable if it is associated with treatment allocation in compassionate use programs (i.e., observational studies). Subsequently, we mimicked randomized controlled trials of antivirals by simulation. An antiviral effect causing a 95% to 99% reduction in viral replication was added to the model. To be realistic, we assumed that randomization and treatment are initiated with some time lag after symptom onset. Using the duration of virus shedding as an outcome, the sample size to detect a statistically significant mean difference between the treatment and placebo groups (1:1 allocation) was 13,603 and 11,670 (when the antiviral effect was 95% and 99%, respectively) per group if all patients are enrolled regardless of timing of randomization. The sample size was reduced to 584 and 458 (when the antiviral effect was 95% and 99%, respectively) if only patients who are treated within 1 day of symptom onset are enrolled. We confirmed the sample size was similarly reduced when using cumulative viral load in log scale as an outcome. We used a conventional virus dynamics model, which may not fully reflect the detailed mechanisms of viral dynamics of SARS-CoV-2. The model needs to be calibrated in terms of both parameter settings and model structure, which would yield more reliable sample size calculation. In this study, we found that estimated association in observational studies can be biased due to large heterogeneity in viral dynamics among infected individuals, and statistically significant effect in randomized controlled trials may be difficult to be detected due to small sample size. The sample size can be dramatically reduced by recruiting patients immediately after developing symptoms. We believe this is the first study investigated the study design of clinical trials for antiviral treatment using the viral dynamics model.

60 APPLIED LIFE SCIENCES↗