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DOE OSTI2024

The science case for an intermediate energy advanced and novel accelerator linear collider facility

It is widely accepted that the next lepton collider beyond a Higgs factory would require center-of-mass energy of the order of up to 15 TeV. Since, given reasonable space and cost restrictions, conventional accelerator technology reaches its limits near this energy, high-gradient advanced acceleration concepts are attractive. Advanced and novel accelerators (ANAs) are leading candidates due to their ability to produce acceleration gradients on the order of 1–100 GV/m, leading to compact acceleration facilities. However, intermediate energy facilities (IEF) are required to test the critical technology elements on the way towards multi-TeV-class colliders. Here a science case for a 20–100 GeV center-of-mass energy ANA-based lepton collider that can be a candidate for an intermediate energy facility is presented. The IEF can provide numerous opportunities for high energy physics studies including precision Quantum Chromodynamics and Beyond the Standard Model physics measurements, investigation of charged particle interactions with extreme electromagnetic fields, and exploring muon and proton beam acceleration. Possible applications of this collider include the studies of γγ and electron beam-fixed target/beamdump collider designs. Thus, the goal of the proposed IEF is to both carry out particle physics measurements in the 20-100 GeV ranges as well as to serve as an ANA demonstrator facility.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Heavy long-lived dark vector via a gluonic portal

We study a dark gauge boson Z′ that exclusively couples to the QCD gluons through higher dimensional operators. These operators are generated from integrating out of heavy ultraviolet resonances carrying both QCD and dark gauge charges. With SU(3)C gauge invariance, charge and parity symmetries preserved, we find that the leading effective operators are restricted to have the form of Z′GGG and Z′Z′GG at dimension-eight, which can naturally render the Z′ particle long-lived, and serve as a viable dark matter candidate. We investigate the phenomenology of these operators with both collider experiments and cosmological observation, without and with the assumption that this dark gauge boson plays the role of the dominant dark matter component. For an unstable Z′, we show that depending on its lifetime, it can be probed by various observables up to ultraviolet physics scale around 10 9 GeV. For Z′ being dark matter, we find that $m_{Z'}$ ≳ 1 TeV is consistent with the thermal freeze-out scenario. In contrast, in the freeze-in scenario, the extremely small couplings leave the relevant parameter space largely unconstrained by current experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Synthesis of Hf 6 Ta 2 O 17 superstructure via spark plasma sintering for improved oxidation resistance of multi-component ultra-high temperature ceramics

Ultra-high temperature ceramics (UHTCs) have shown aspiration to overcome challenges in the thermal protection system (TPS) by designing new materials referred to as multi-component UHTCs (MC-UHTCs) in the compositional space. MC-UHTCs have shown remarkable improvement in oxidation resistance due to the formation of the Hf6Ta2O17 superstructure during plasma exposure. Herein, the Hf 6 Ta 2 O 17 superstructure is synthesized via a solid-state reaction between HfO 2 and Ta 2 O 5 powder mixtures during spark plasma sintering (SPS). The compositions chosen are 50 vol% of HfO 2 -50 vol% of Ta 2 O 5 (50HO-50TO) and 70 vol% of HfO 2 -30 vol% of Ta 2 O 5 (70HO-30TO). The phase quantification via Rietveld analysis showed Hf 6 Ta 2 O 17 as a principal phase with some residual Ta 2 O 5 phase in both the samples. The high-temperature thermal stability of the samples was evaluated using high-velocity plasma jet exposure for up to 3 min. 50HO-50TO was able to withstand the intense plasma condition, which is attributed to the higher content of the Hf 6 Ta 2 O 17 phase (~84%) and lower strain in the Ta 2 O 5 phase. The augmentation in the Hf 6 Ta 2 O 17 phase to 94.7% (in 50HO-50TO) post plasma exposure has been attributed to the invariant transformation from a liquid state to Hf 6 Ta 2 O 17 at temperatures >2500 °C during testing. The mechanical integrity is elucidated from the insignificant change in the hardness ~13.3 GPa before and 11.2 GPa after plasma exposure of the 50HO-50TO sample. As a result, the Hf 6 Ta 2 O 17 superstructure's thermo-mechanical stability suggests developing novel oxidation-resistant MC-UHTCs in compositional space for reusable space vehicle applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Quasi-Two-Day and Diurnal Cloud Variation Timescales over Convectively Active Regions

Climatological features of the cloud variability on quasi-two-day (Q2D) and diurnal cycle (DC) timescales are investigated by utilizing the high-resolution satellite infrared brightness temperature (IRBT) observations from January 1998 to December 2019. A distinct land-sea contrast between the distributions of Q2D and DC signals is evident. Diurnally driven cloud activity mainly occurs over land and mountainous regions, and the Q2D timescale is more prominent over tropical ocean basins and land where organized convection is usually observed, e.g., Congo and Amazon Rainforests, the U.S. and subtropical South America during warm seasons. The long-term relationship between the Q2D variability and sea surface temperature (SST) shows that the clouds are more active on Q2D timescales over higher SST environments. The Q2D variability correlates well with both the Indian Ocean Dipole (IOD) and El Niño/Southern Oscillation (ENSO) from 1998 to 2019. The cloud variability associated with a range of convective available potential energy (CAPE) values is analyzed. The result over land shows that increased Q2D cloud variability emerges with higher CAPE, suggesting the coincidence of Q2D and organized convection, particularly given that this effect is strongest over regions with frequent mesoscale convective systems (MCSs) around the world. The cloud variability and the Q2D timescale analyses provide an alternative perspective to understand the global features of mesoscale convective systems. Overall, this study objectively examines the global variability of convective timescales related to the diurnal cycle and longer-lived convective systems to provide a greater understanding of how the global convection population varies in space and time.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Deep learning potential of mean force between polymer grafted nanoparticles

Grafting polymer chains on the surfaces of nanoparticles is a well-known route to control their self-assembly and distribution in a polymer matrix. A wide variety of self-assembled structures are achieved by changing the grafting patterns on the surface of an individual nanoparticle. However, an accurate estimation of the effective potential of mean force between a pair of grafted nanoparticles that determines their assembly and distribution in a polymer matrix is an outstanding challenge in nanoscience. We address this problem via deep learning. As a proof of concept, here we report a deep learning framework that learns the interaction between a pair of single-chain grafted spherical nanoparticles from their molecular dynamics trajectory. Subsequently, we carry out the deep learning potential of mean force-based molecular simulation that predicts the self-assembly of a large number of single-chain grafted nanoparticles into various anisotropic superstructures, including percolating networks and bilayers depending on the nanoparticle concentration in three-dimensions. The deep learning potential of mean force-predicted self-assembled superstructures are consistent with the actual superstructures of single-chain polymer grafted spherical nanoparticles. This deep learning framework is very generic and extensible to more complex systems including multiple-chain grafted nanoparticles. Finally, we expect that this deep learning approach will accelerate the characterization and prediction of the self-assembly and phase behaviour of polymer-grafted and unfunctionalized nanoparticles in free space or a polymer matrix.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Ventilation in Residential Care Environments

The purpose of this study was to evaluate the effect of ventilation rate, directional airflow (e.g. pressure relationships) and airflow barriers on bioaerosol concentration and movement within assisted-living and residential care environments. Included within this report is a comprehensive literature review, field data collection test plan and, an evaluation of commercially available mitigation technologies related to the transmission of COVID-19 in LTC environments. Additionally, this report includes aerosol testing in an actual LTC facility using the test plan developed herein. Nearly 1.5 million people live in 16,000 nursing homes in the U.S. As of December 20, 2020 the Centers for Medicare and Medicaid Services (CMS) identified a total of 662,549 confirmed and suspected COVID-19 cases in these and other long-term care (LTC) facilities resulting in 92,373 deaths. At this time, COVID-19 cases in LTC facilities accounted for only 3% of the U.S. total of 21M confirmed cases yet nearly a third of the 350,000 total U.S. deaths. Preliminary studies have found little correlation between the quality of care and transmission of COVID-19 in these facilities, suggesting that even the best infection control practices may not be effective in containing the spread of this potentially airborne disease. As a result, many LTC facilities have implemented quarantine procedures and other measures to isolate infectious residents from the general population. Unfortunately, most LTC facilities were not designed for airborne infection control and guidance for retrofitting existing LTC spaces for airborne isolation is limited.

42 ENGINEERING↗

DOE OSTI2021

Ventilation in Residential Care Environments

42 ENGINEERING↗

DOE OSTI2022

Beneficial Use Impairments, Degradation of Aesthetics, and Human Health: A Review

In environmental programs and blue/green space development, improving aesthetics is a common goal. There is broad interest in understanding the relationship between ecologically sound environments that people find aesthetically pleasing and human health. However, to date, few studies have adequately assessed this relationship, and no summaries or reviews of this line of research exist. Therefore, we undertook a systematic literature review to determine the state of science and identify critical needs to advance the field. Keywords identified from both aesthetics and loss of habitat literature were searched in PubMed and Web of Science databases. After full text screening, 19 studies were included in the review. Most of these studies examined some measure of greenspace/bluespace, primarily proximity. Only one study investigated the impacts of making space quality changes on a health metric. The studies identified for this review continue to support links between green space and various metrics of health, with additional evidence for blue space benefits on health. No studies to date adequately address questions surrounding the beneficial use impairment degradation of aesthetics and how improving either environmental quality (remediation) or ecological health (restoration) efforts have impacted the health of those communities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na 3 V 2 (PO 4 ) 2 F 3

While powder diffraction methods are routinely utilized to optimize structural models for compounds whose crystal structures are known, the determination of unknown structures is far more challenging. When the unknown structure is large, structure solution can become a virtually intractable problem using standard structure solution methodologies, especially when the space group cannot be unambiguously resolved. One such system is the promising Na-ion battery cathode material Na 3 V 2 (PO 4 ) 2 F 3 whose high temperature and room temperature structures were previously solved, but whose more complex low-temperature structure could not be determined. Here, a novel materials genomic approach is demonstrated for the solution of the unknown 100 K structure of Na 3 V 2 (PO 4 ) 2 F 3 in which enumeration methods are first used to generate a large number (~3,000) of trial structures based on plausible orderings of Na ions and then automated Rietveld refinements are carried out to optimize each of these trial structures. Based on both the analysis of the ensemble of optimized trial structures and the density functional theory energy minimization of selected trial structures, the 100 K structure of Na 3 V 2 (PO 4 ) 2 F 3 is best described as belonging to the space group A2 1 am with unit cell dimensions of a = 9.01928(4), b = 27.1379(1), c = 10.73307(5). The 100 K unit cell has a large volume of 2627.07(2) Å 3 with Z = 12 and 33 independent crystallographic sites (9 Na, 3 V, 3 P, 12 O, and 6 F) that is 3x and 6x larger than the room- and high-temperature polymorphs of this phase, respectively. Finally, the novel methods described here will be generally applicable for the solution of the complex cation-ordered structures that commonly occur for battery materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Macromolecular refinement of X-ray and cryoelectron microscopy structures with Phenix/OPLS3e for improved structure and ligand quality

Not Available

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Satellite Reentry Predictions During Sudden Stratospheric Warmings

Prediction of uncontrolled satellite reentry time and trajectory are essential to avoid damages to human being and properties over land. Reentry time and trajectory are largely controlled by aerodynamic drag and mass neutral density below 200 km. In this paper, using a numerical model of the whole atmosphere, WACCM‐X, and a Precision Orbital Determination software, we demonstrate the major sudden stratospheric warming (SSW) in January 2009, during the deep solar minimum of 2009, may cause 0.2–0.3 day of variation in reentry time. The SSW can alter the mass density and composition mixing ratio in the lower thermosphere below 200 km through changed wave forcing and general circulation in the lower thermosphere. This is comparable to the effect of a 2‐SFU (Solar Flux Unit) solar radiance variation on the neutral density. 0.1 day of reentry time uncertainty corresponds to a global shift in impact location, that is, thousands of kilometers distance. For comparison, a major SSW during solar maximum contributes little to reentry time variation, which is predominantly controlled by the solar and geomagnetic forcing. We suggest a few proxies such as O/N 2 in the lower thermosphere or mean meridional wind to account for the lower atmosphere impacts in an operational model. This needs to be investigated in rigorous future work.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Advances in machine-learning-based sampling motivated by lattice quantum chromodynamics

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features—such as complex symmetries and the requirement of exactness guarantees—that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. Here, the design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Lightning and Radar Measures of Mixed-Phase Updraft Variability in Tracked Storms during the TRACER Field Campaign in Houston, Texas

Properties of 7488 thunderstorms are summarized for June–September 2022 during the Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign Houston, Texas, using polarimetric weather radar and VHF 3D Lightning Mapping Array data. Automated tracking of storms linked each instrument’s measurements to a data-defined, time-evolving storm footprint. Within each storm, the depth and magnitude of episodic columns of radar differential reflectivity and specific differential phase quantified the prevalence of updrafts that activated mixed-phase precipitation pathways. Lightning measurements further distinguished the degree of rimed precipitation formation: the fraction of tracks with lightning varied from day to day and cells with lightning had stronger polarimetric columns. Track-level correlation of the lightning flash rate with radar polarimetric measures had substantial spread, showing that lightning provides an additional signal of mixed-phase precipitation processes that can complement future studies of thermodynamic and aerosol controls on cloud microphysics in the Houston region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

ESS-DIVE Reporting Format for Location Metadata

The ESS-DIVE location metadata reporting format provides instructions and templates for reporting a minimum set of metadata for discrete point locations in geographic space represented by x, y, and z coordinates. This format was created based on a need for earth and environmental science researchers to more consistently provide metadata about locations where they conduct studies. To create the format, we incorporated elements from ESS-DIVE’s community reporting formats as well as 12 additional data standards or other data resources (e.g., databases, data systems, or repositories). In the template, we ask researchers to indicate unique locations using Location IDs and indicate hierarchies of locations through parent location IDs. We also provide additional optional fields for researchers to indicate how they measured the point location and the date and time that the location was first used as a research siteThis dataset contains support documentation for the reporting format (README.md and instructions.md), a terminology guide (guide.md), a crosswalk indicating how this reporting format relates to existing standards and data resources (Location_metadata_crosswalk.csv), a data dictionary (dd.csv), file-level metadata (flmd.csv), and the location metadata templates in both CSV (Location_metadata_template.csv) and Excel formats (Location_metadata_template.xlsx).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Commercial-scale Carbon Storage Complex Feasibility Study at Dry Fork Station, Wyoming

This report summarizes the results of the technical and nontechnical feasibility study (“Phase II”) conducted as part of the “Commercial-Scale Carbon Storage Complex Feasibility Study at Dry Fork Station, Wyoming” project (“Wyoming CarbonSAFE”), which is part of the U.S. Department of Energy’s (“DOE”) National Energy Technology Laboratory’s (“NETL”) Carbon Storage Assurance Facility Enterprise (“CarbonSAFE”) Initiative. This report concludes that the Wyoming CarbonSAFE project is feasible based upon analyses of numerous technical and non-technical criteria in Phase II.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

WHYMSIE-SGP Field Campaign Report

Through a partnership between the U.S. National Aeronautics and Space Administration (NASA) and the National Oceanic and Atmospheric Administration (NOAA), this field campaign demonstrated first-of-its-kind hyperspectral microwave airborne measurements (Conical Scanning Millimeter-wave Imaging Radiometer [CoSMIR-H]). It was complemented by other passive (infrared, visible) and active (lidar) sensors onboard the NASA ER-2 aircraft. Serving as a future NASA planetary boundary-layer (PBL) mission prototype, the Westcoast and Heartland Hyperspectral Microwave Intensive Experiment (WH 2 yMSIE, formerly WHyMSIE) aimed to capture a wide variety of thermodynamic, moisture, and PBL regimes across a variety of surface types. The intensive operating period of the campaign spanned from October 22, 2024, through November 15, 2024, and included a large network of collaborators.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Weak phylogenetic and habitat effects on root trait variation of 218 Neotropical tree species

Tropical forests harbor a large diversity of closely related tree species that can thrive across habitats. This biodiversity has been found to correspond to large functional diversity in aboveground traits, and likely also relates to belowground trait variation. Globally, root trait (co-)variation is driven by different belowground resource strategies of species, environmental variation, and phylogeny; however, these patterns mostly reflect observations from temperate biomes and remain unconfirmed in tropical trees. We examine phylogenetic and environmental effects on root trait (co-)variation of trees across habitats in an Amazonian rainforest. Roots of 218 tree species from ten dominant families were sampled across three major habitats near Manaus, Brazil. We quantified five morphological and architectural root traits to (i) investigate how they reflected different resource strategies across species, (ii) compare them between families and superorders to test phylogenetic effects, and (iii) compare them between habitats to determine environmental effects on root trait expressions and variability. Root traits discriminated species along a tradeoff between root diameter and root branching and, secondly, due to variation in root tissue density. Our results further show weak phylogenetic effects on tropical tree root variation, for example, families from the same superorder showed large divergence in their root traits, while those from different superorders often overlapped in their root morphology and architecture. Root traits differed significantly between habitats but habitat type had only little effect on overall root trait variation. Our work suggests that the dimensions and drivers that underlie (co-)variation in tropical root traits may differ from global patterns defined by mostly temperate datasets. Due to (a)biotic environmental differences, different root trait dimensions may underlie the belowground functional diversity in (Neo)tropical forests, and we found little evidence for the strong phylogenetic conservatism observed in root traits in temperate biomes. We highlight important avenues for future research on tropical roots in order to determine the degree of, and shifts in functional diversity belowground as communities and environments change in tropical forests.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Large Eddy Simulation of the Diurnal Cycle of Shallow Convection in the Central Amazon

Climate models often face challenges in accurately simulating the daily precipitation cycle over tropical land areas, particularly in the Amazon. One contributing factor may be the incomplete representation of the diurnal evolution of shallow cumulus (ShCu) clouds. This study aimed to enhance the understanding of the diurnal cycles of ShCu clouds—from formation to maturation and dissipation—over the Central Amazon (CAMZ). Using observational data from the Green Ocean Amazon 2014 (GoAmazon) campaign and large eddy simulation (LES) modeling, we analyzed the diurnal cycles of six selected pure ShCu cases and their composite behavior. Our results revealed a well-defined cycle, with cloud formation occurring between 10 and 11 local time (LT), maturity from 13 to 15 LT, and dissipation by 17–18 LT. The vertical extent of the liquid water mixing ratio and the intensity of the updraft mass flux were closely associated with increases in turbulent kinetic energy (TKE), enhanced buoyancy flux within the cloud layer, and reduced large-scale subsidence. We further analyzed the diurnal cycles of the convective available potential energy (CAPE), the convective inhibition (CIN), the Bowen ratio (BR), and the vertically integrated TKE in the mixed layer (ITKE-ML), exploring their relationships with the cloud base mass flux (Mb) and cloud depth across the six ShCu cases. ITKE-ML and Mb exhibited similar diurnal trends, peaking at approximately 14–15 LT. However, no consistent relationships were found between CAPE (or BR) and Mb. Similarly, comparisons of the cloud depth with CAPE, BR, ITKE-ML, CIN, and Mb revealed no clear relationships. Smaller ShCu clouds were sometimes linked to higher CAPE and lower CIN. It is important to emphasize that these findings are preliminary and based on a limited sample of ShCu cases. Further research involving an expanded dataset and more detailed analyses of the TKE budget and synoptic conditions is necessary. Such efforts would yield a more comprehensive understanding of the factors influencing ShCu clouds’ vertical development.

54 ENVIRONMENTAL SCIENCES↗