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DOE OSTI2026

Continental-scale integration of soil metagenomes and organic matter chemistry reveals ubiquitous microbial capacity for chemically-recalcitrant carbon decomposition

Soil organic matter (SOM) decomposition by microorganisms is a major uncertainty in predicting terrestrial carbon–atmosphere feedbacks, partly because we lack understanding of the microbial diversity involved in depolymerizing different carbon pools across environmental gradients. We address this gap using a continental-scale dataset pairing shotgun metagenomes with high-resolution SOM chemistry, assembling 0.76 Tbp of prokaryotic MAGs (828 genomes) and identifying 66,727 SOM molecules from 47 standardized U.S. soil cores selected using respiration rates from 106 soils. Integrating these datasets reveals widespread microbial potential for depolymerizing chemically-recalcitrant SOM previously considered stable. We uncover complementary metabolic specialization between genera affiliated with two abundant bacterial orders, Rhizobiales and Chthoniobacterales, and an archaeal order, Nitrososphaerales. This metabolic partitioning is consistent across soil depths and activity levels, suggesting coordinated decomposition of complex SOM through distinct but complementary biochemical strategies. The metabolic potential for depolymerization of chemically-recalcitrant compounds is supported by the abundance of these molecules across the soils, as indicated by Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS), and by flux balance analysis of metabolic models. Our results show that a substantial portion of ostensibly stable SOM remains vulnerable to microbial decomposition, a mechanism not captured in current Earth System Models.

Song, Young C. [Pacific Northwest National Laborat↗

DOE OSTI2026

SPT-3G D1: Compton-$y$ maps using data from the SPT-3G and Planck surveys

We present thermal Sunyaev-Zel'dovich (tSZ) Compton-$y$ parameter maps constructed from two years (2019-2020) of observations with the South Pole Telescope (SPT) third-generation camera, SPT-3G, combined with data from the Planck satellite. Using a linear combination (LC) pipeline, we obtain a suite of reconstructions that explore different trade-offs between statistical sensitivity and suppression of astrophysical contaminants, including minimum-variance, CMB-deprojected, and CIB-deprojected $y$-maps. We validate these maps through different statistical techniques such as auto- and cross-power spectra with large-scale structure tracers as well as stacking on cluster locations. These tests are used to understand the balance between noise and astrophysical foreground residuals (such as the CIB) in combination with the recovery of the tSZ signal for different maps. For example, results from stacking at the location of clusters confirm the robustness of the recovered tSZ signal over the $\sim 1500\: {\rm deg}^2$ SPT-3G survey field used in this analysis. The high-resolution and low-noise maps produced here provide an important cosmological tool for future studies, including measurements of the Compton-$y$ map power spectrum, cross-correlations with other tracers of the large-scale structure, detailed modeling of cluster pressure profiles, and study of the thermodynamic state of the baryons in the Universe.

Maniyar, A. S. [Harvard-Smithsonian Ctr. Astrophys↗

DOE OSTI2024

Hydrogen Infrastructure Analysis for the Port Applications [Slides]

The International Maritime Organization has committed to 50% reduction in GHG emissions by 2050 worldwide as of 2023. This analysis includes performing an inventory and modeling efforts to understand the energy, equipment and cost requirements to support decarbonization of cargo handling and shore power at U.S. Ports, along with assessment of zero- and near- zero emission fuel supplies at or near U.S. ports focused upon Hydrogen technologies. Initial market assessment for ocean going vessels for harbor support and ocean-going vessels is explored. An energy analysis is performed on the port system using a holistic approach and considering the port as an entire ecosystem that functions as a transportation and energy node. Presently, a comprehensive view is lacking for future analysis efforts, this analysis seeks to address this gap in data by evaluating four representative port types and the potential for utilizing hydrogen for the maritime industry. Every port is different, but broadly they could be bracketed into reference cases with scaling factors for the relative size of the port operations. These reference ports are for future use, potentially as baselines for analysis and development of demonstration programs. An equipment inventory for each reference port type (container, bulk, breakbulk, and inland waterway) is presented. A comparative analysis of fuel cell electric and battery electric equipment is conducted based on the following criteria: technology readiness level, refueling/charging time, operational range, energy consumption, and fuel cost savings compared to baseline internal combustion engine equipment. The tradeoffs and synergies between two alternative powertrains is highlighted. Based on energy and infrastructure analysis, average and high equipment utilization profiles across different port types is identified and quantified baseline fuel and electricity demand for various decarbonization scenarios. Based on the portfolio of equipment converted to fuel cell electric, the estimates of initial capital investment are provided for hydrogen refueling stations across ports. An energy demand model is developed that predicts well the all-electric cargo handling equipment annual energy consumption for ports with annual tonnage under 2 million twenty-foot equivalent units (TEUs). The model is a good rubric to follow for further energy demand models that can create a scalable solution to understand the energy needs of cargo handling equipment, whether they are all-electric, hydrogen fuel cell, or powered by another fuel-type. Zero and near-zero emission fuel supply at ports is evaluated looking into the characteristics of hydrogen, ammonia, and methanol as an alternative fuel, as well as the bunkering status. The readiness of reference ports to produce ammonia or methanol and bunker the fuel is examined based on the framework developed by the Global Maritime Forum and Rocky Mountain Institute.

08 HYDROGEN↗

DOE OSTI2024

Methods to Evaluate Subcolumn Profiles Based on Two-Point Diagnostics

In atmospheric models, stochastic generation of subgrid-scale profiles or “subcolumns” has been used for a variety of purposes. Such subcolumns can be generated from subgrid probability density functions (PDFs) at different vertical levels, when such PDFs are available. To do so, the generator needs to decide how strongly points should be correlated in the vertical, that is, how much the values should be overlapped. This is sometimes called “PDF overlap.” To assess vertical correlation in a simplified, observable setting, here the vertical correlation of vertical velocity in subcloud layers is examined. Doppler lidar is used to evaluate the vertical profiles of vertical velocity produced by a large-eddy simulation (LES) model and the Subgrid Importance Latin Hypercube Sampler (SILHS) subcolumn generator. In order to diagnose unrealistic features in subcolumn profiles, various statistical diagnostics are examined here, including the bivariate PDF of vertical velocity at two separated points (i.e., altitudes), the two-point velocity correlation, the integral correlation length, the PDF of two-point velocity differences, and the skewness and kurtosis of two-point velocity differences. The profiles produced by LES match lidar well, except that they are too smooth at small scales. The profiles produced by SILHS exhibit sharp jumps from updraft to downdraft that are not observed in the lidar data. To reduce the generation of these unrealistically sharp jumps, the SILHS sampling method is revised. The diagnostics confirm that the revised sampling method reduces the overprediction of sharp jumps.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Simulations and Experimental Verifications of an Algorithm for Radiation Source Mapping and Navigational Path Generation

Accurate and efficient mapping and localization of both ionizing and non-ionizing radiation sources are important across many different fields. As such, a versatile mapping and navigational path generation algorithm, which can be applied to any point source measurements that follow an inverse-square characteristic, was developed using non-linear least squares methods. Forty thousand simulations were performed on the algorithm, which located sources successfully in a 10 m × 10 m × 10 m three-dimensional space with a success rate of over 80% across different noise functions, given a proportional constant of 10 to 1,000. The algorithm was also verified experimentally with small-scale radioactive decontamination of a 70 cm × 70 cm surface and localization of a lost Wi-Fi router in a 70 m × 70 m open field. One hundred twenty-one measurements were taken from each experiment, which were then fed into the algorithm for navigation. For the radioactive 137Cs source, the estimated locations were within 7 cm × 7 cm of the answer in 79.3% of the scenarios, while the Wi-Fi router was located to within 7 m × 7 m in 57.9% of the tests. In general, the method requires much less information and data than a geographically comprehensive survey and thus shows a lot of potential for practical applications, such as lost source retrieval with unmanned aerial vehicles, small-scale decontamination, mapping undocumented Wi-Fi routers or radio towers, and radiation simulation with radio signals. Here, the different failure modes, desirable features, and potential improvements were also identified but remain as future work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Coherent structures in stably stratified wall-bounded turbulent flows

To date, a growing body of literature has documented the existence and impacts of coherent structures known as large- and very-large-scale motions within wall-bounded turbulent flows under neutral and unstable thermal stratification. These coherent structures can account for a considerable fraction of the overall turbulent transport and have been found to modulate small-scale turbulent fluctuations near the wall. In the context of stably stratified flows, however, the examination of such coherent structures has garnered relatively little attention. Stable stratification limits vertical transport and turbulent mixing within flows, which makes it unclear the extent to which previous findings on coherent structures under unstable and neutral stratification are applicable to stably stratified flows. In this study, we investigate the existence and characteristics of coherent structures under stable stratification with a wide range of statistical and spectral analyses. Outer peaks in premultiplied spectrograms under weak stability indicate the presence of large-scale motions, but these peaks become weaker and eventually vanish with increasing stability. Quadrant analysis of turbulent transport efficiencies (the ratio of net fluxes to their respective downgradient components) demonstrates dependencies on both stability and height above ground, which is evidence of morphological differences in the coherent structures under increasing stability. Amplitude modulation by large-scale streamwise velocity was found to decrease with increasing gradient Richardson number, whereas modulation by large-scale vertical velocity was approximately zero across all stability ranges. For sufficiently stable stratification, large eddies are suppressed enough to limit any inner–outer scale interactions.

Greene, Brian R. (ORCID:0000000343766818)↗

DOE OSTI2022

Fabrication of Arrays of Topological Solitons in Patterned Chiral Liquid Crystals for Real-Time Observation of Morphogenesis

Topological solitons have knotted continuous field configurations embedded in a uniform background, and occur in cosmology, biology, and electromagnetism. However, real-time observation of their morphogenesis and dynamics is still challenging because their size and timescale are enormously large or tiny. Liquid crystal (LC) structures are promising candidates for a model-system to study the morphogenesis of topological solitons, enabling direct visualization due to the proper size and timescale. We report a new way is found to rationalize the real-time observation of the generation and transformation of topological solitons using cholesteric LCs confined in patterned substrates. The experimental demonstration shows the topologically protected structures arise via the transformation of topological defects. Numerical modeling based on minimization of free energy closely reconstructs the experimental findings. The fundamental insights obtained from the direct observations pose new theoretical challenges in understanding the morphogenesis of different types of topological solitons within a broad range of scales.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A laboratory-scale compression feed screw for characterizing continuous feeding of dense granular materials

Compression feed screws are commonly used in biorefineries for the continuous feeding of biomass feedstock into reactors. Developing methods to assess the feasibility of feeding granular materials in a compression feed screw is critical for reducing solids handling issues during operation. A laboratory-scale compression feed screw has been built to measure critical process parameters of the feeding operation, namely the driving torque and the mass flow rate. The process parameters of two granular materials, microcrystalline cellulose Avicel PH-200 and milled corn stover are measured using the laboratory-scale feeder. The results show that a larger torque is required to feed corn stover than Avicel PH-200, even though the former consists of more compressible particles. Further, the device can capture real-time fluctuations in the process parameters during operation. Here, the laboratory-scale feeder can be used to compare the feeding of different granular materials and the measured parameters can be used to validate predictive models for a compression screw feeding process.

09 BIOMASS FUELS↗

DOE OSTI2021

Deterioration of concrete due to ASR: Experiments and multiscale modeling

The process of ASR (Alkali-Silica Reaction) induced expansion and damage in pavement concrete specimens is investigated using laboratory experiments and computational modeling. In the experimental program, the concrete specimens are subject to CS-CPT (climate simulation concrete prism test) to obtain ASR induced expansion with and without external supply of alkali. The dissolution rates of the granodiorite used in the concrete mix and the gel formation rates are determined under concrete-like conditions (pH 13.8, with/without Ca(OH){sub 2} and NaCl) at different temperatures. A micromechanics based computational model with aggregate-scale diffusion and reaction kinetics coupled to an Eigenstrain based micromechanics damage model is developed for the simulation of ASR induced expansion and damage. Data from the experimental program are used to calibrate and validate the computational model. Model predictions show that for the given concrete mixture, ASR induced expansion in the specimen exposed to water is predominantly governed by microcracking in the aggregate, while the expansion in the specimen subjected to external alkali supply is governed by microcracking in both the aggregates and the cement paste.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Using machine-learning to understand complex microstructural effects on the mechanical behavior of Ti-6Al-4V alloys

Structural materials properties are highly dependent on their microstructure. Their microstructure is in turn affected by multiple fabrication and thermo-mechanical treatment parameters, all of which conform a highly-dimensional parametric space with often hidden correlations that are difficult to extract by experimentation alone. This is particularly true for alloys of the dual-phase Ti-6Al-4V family, with their greatly complex and rich microstructures, which combine several intrinsic length scales associated with multiple grain and subgrain structures, grains with different crystal lattices (α and β phases), and complex chemistry. In this paper we use a comprehensive set of machine learning techniques to develop predictive tools relating the yield strength and hardening rate of these alloys to a set of input parameters covering extensive ranges. The data generator is a finite-element crystal plasticity model for polycrystal deformation that takes into account slip anisotropy and employs standard dislocation evolution models for the α and β phases of Ti-based alloys. Our dataset includes over two thousand independent simulations and is used to train the machine learning models, which are then used to establish correlations between microstructural parameters and the alloys’ mechanical response. Our results point to the most influential parameters affecting yield strength and hardening rate, information that can then be used to guide experimental synthesis and characterization efforts to save time and resources.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Simulating low-energy neutrino interactions with MARLEY

Monte Carlo event generators are a critical tool for the interpretation of data obtained by neutrino experiments. Several modern event generators are available which are well-suited to the GeV energy scale used in studies of accelerator neutrinos. However, theoretical modeling differences make their immediate application to lower energies difficult. In this paper, I present a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community. The code is written in C++14 with an optional interface to the popular ROOT data analysis framework. The current release of MARLEY (version 1.2.0) emphasizes simulations of the reaction 40 Ar ( ν e , e − ) 40 K ⁎ but is extensible to other channels with suitable user input. This paper provides detailed documentation of MARLEY's implementation and usage, including guidance on how generated events may be analyzed and how MARLEY may be interfaced with external codes such as Geant4. Further information about MARLEY is available on the official website at http://www.marleygen.org. Program title:MARLEY 1.2.0 CPC Library link to program files:https://doi.org/10.17632/4v7zxnc8j3.1 Developer's respository link:http://github.com/MARLEY-MC/marley Code Ocean capsule:https://codeocean.com/capsule/9868179 Licensing provisions: GNU General Public License 3.0 Programming language: C++14 External routines/libraries used: GNU Scientific Library [1,2] (required), ROOT [3,4] (optional) Nature of problem: Simulation of neutrino-nucleus scattering events at energies of tens-of-MeV and below Solution method: Initial two-to-two scattering kinematics are sampled using the allowed approximation differential cross section and tables of precomputed nuclear matrix elements. Subsequent de-excitations of the remnant nucleus are simulated using a Monte Carlo implementation of the Hauser-Feshbach statistical model and tabulated γ-ray decay schemes for discrete nuclear levels. Additional comments including restrictions and unusual features: Input data are provided with the code that are suitable for producing simulations of the charged-current reaction 40 Ar ( ν e , e − ) 40 K ⁎ , coherent elastic neutrino-nucleus scattering on spin-zero target nuclei, and neutrino-electron elastic scattering on any atomic target. Preparation of new reaction input files (whose format is documented in Appendix B) would enable other reaction channels and nuclear targets to be handled by the existing code framework. Although there is no maximum neutrino energy enforced by the code itself, realistic neutrino-nucleus scattering events may be generated up to roughly 50 MeV. Above this energy, the effects of forbidden nuclear transitions, which are neglected in the current treatment of the cross sections (see section 2.1), become increasingly important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

A new control score concept for building performance assessment

In buildings, performance assessment often focuses on energy use with metrics such as energy use intensity (EUI) used to benchmark performance. However, energy performance of a building is fundamentally determined by the control system that engages the energy-using systems. There are two aspects of control that are of particular importance: (1) the ability to regulate process variables to their setpoints; and (2) whether the setpoints are at the right levels and/or following desired profiles. Most buildings do not reach their energy efficiency potential due to deficiencies in control performance and operators do not have access to metrics that can illuminate these deficiencies. Here this paper addresses this problem by providing novel techniques that combine these two aspects of control performance into a single standardized score on the scale of 0-10. The concept of a standardized control scores enables all systems in a building to be compared on the same scale and also for scores to be rolled up to different levels in the building and system hierarchy for system-wide analysis. The paper presents the theory for the method, describes a prototype tool for displaying scores, and presents results from application to a large building in Minneapolis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires

The future flexible sensor technology will require low-temperature, fast processing 3D printing techniques that will rely heavily on the quality of nanoparticle (NP) Ink. Electrical conductivity has been found to decrease in majority of the 3D printed electronic wires. Herein we report a fundamental understanding in drop of electrical conductivity in processed silver (Ag) line wire, generally found in Ag-nanoparticle Ink, using large-scale atomistic molecular dynamics (MD) simulations of sintering of five different sizes of Ag NPs. To preserve the high conductivity of pure silver wires, the integrity of the pristine face-centered cubic (FCC) crystalline structure must be retained in the processed line wires. Simulations show that the pristine Ag FCC structures of the nanoparticles are not recovered after melting and resolidification, instead, the resolidified material is paracrystaline. The breakdown of pristine FCC structures might be the cause of the drop in conductivity of processed Ag wires. Simulation results suggest that the intermediate size nanoparticles retain highest percentage of the pristine silver face-centered cubic (FCC) structure after pulse treatments. Our results show that the most promising Ag-Ink should contain smaller to medium size silver NPs that can retain FCC structure after 3D printing of the Ag-Ink.

42 ENGINEERING↗

DOE OSTI2024

Sintering Mechanism of Pt/Al 2 O 3 in Complex Emission Gases Elucidated via In Situ Environmental STEM

Emission control catalysts are crucial for protecting human health by preventing the release of harmful gases and unburnt fuel into the atmosphere. These catalysts often face deactivation through sintering processes in high-temperature, chemically reactive environments containing multiple gas species. Here, we use in situ environmental scanning transmission electron microscopy to monitor the sintering behavior and transient morphologies of Pt/Al 2 O 3 in various relevant gas environments through controlled experiments. Our results reveal the particle migration and atomic ripening behavior of Pt/Al 2 O 3 at the atomic scale in the presence of water vapor and oxygen, which differs from behaviors observed in single gas environments. We identify an atomic ripening mechanism involving the dissociation and migration of Pt adatom chains from Pt nanoparticles, observed only in combinational gases. Finally, these findings provide valuable insights into catalyst degradation behavior in complex gas environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

The global spectrum of tree crown architecture

Abstract Trees can differ enormously in their crown architectural traits, such as the scaling relationships between tree height, crown width and stem diameter. Yet despite the importance of crown architecture in shaping the structure and function of terrestrial ecosystems, we lack a complete picture of what drives this incredible diversity in crown shapes. Using data from 374,888 globally distributed trees, we explore how climate, disturbance, competition, functional traits, and evolutionary history constrain the height and crown width scaling relationships of 1914 tree species. We find that variation in height–diameter scaling relationships is primarily controlled by water availability and light competition. Conversely, crown width is predominantly shaped by exposure to wind and fire, while also covarying with functional traits related to mechanical stability and photosynthesis. Additionally, we identify several plant lineages with highly distinctive stem and crown forms, such as the exceedingly slender dipterocarps of Southeast Asia, or the extremely wide crowns of legume trees in African savannas. Our study charts the global spectrum of tree crown architecture and pinpoints the processes that shape the 3D structure of woody ecosystems.

Science & Technology - Other Topics↗

DOE OSTI2026

Reactor engineering for converting CO 2 to solid carbon

Converting CO 2 into solid carbon materials provides both long-term carbon sequestration and the production of value-added products. Here, this Comment compares reactor configurations guided by thermodynamic analysis, evaluates the market volume and morphology control of different carbon products, and identifies hurdles and opportunities for scaled-up deployment.

58 GEOSCIENCES↗

DOE OSTI2021

Atomic/molecular layer deposition for energy storage and conversion

Energy storage and conversion systems, including batteries, supercapacitors, fuel cells, solar cells, and photoelectrochemical water splitting, have played vital roles in the reduction of fossil fuel usage, addressing environmental issues and the development of electric vehicles. The fabrication and surface/interface engineering of electrode materials with refined structures are indispensable for achieving optimal performances for the different energy-related devices. Atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques, the gas-phase thin film deposition processes with self-limiting and saturated surface reactions, have emerged as powerful techniques for surface and interface engineering in energy-related devices due to their exceptional capability of precise thickness control, excellent uniformity and conformity, tunable composition and relatively low deposition temperature. In the past few decades, ALD and MLD have been intensively studied for energy storage and conversion applications with remarkable progress. In this work, we give a comprehensive summary of the development and achievements of ALD and MLD and their applications for energy storage and conversion, including batteries, supercapacitors, fuel cells, solar cells, and photoelectrochemical water splitting. Moreover, the fundamental understanding of the mechanisms involved in different devices will be deeply reviewed. Furthermore, the large-scale potential of ALD and MLD techniques is discussed and predicted. Finally, we will provide insightful perspectives on future directions for new material design by ALD and MLD and untapped opportunities in energy storage and conversion.

25 ENERGY STORAGE↗

DOE OSTI2023

A UNIONS view of the brightest central galaxies of candidate fossil groups

The formation process of fossil groups (FGs) is still under debate, and, because of their relative rarity, large samples of such objects are still missing. The aim of the present paper is to increase the sample of known FGs, to analyse the properties of their brightest group galaxies (BGGs), and to compare them with a control sample of non-FG BGGs. We extracted a sample of 87 FG and 100 non-FG candidates from a large spectroscopic catalogue of haloes and galaxies. For all the objects with data available in UNIONS (initially the Canada France Imaging Survey, CFIS) in the u and r bands, and/or in an extra r-band processed to preserve all low-surface-brightness features (rLSB), we performed a 2D photometric fit of the BGG with GALFIT with one or two Sérsic components. We also analysed how the subtraction of the intracluster light (ICL) contribution modifies the BGG properties. From the SDSS spectra available for the BGGs of 65 FGs and 82 non-FGs, we extracted the properties of their stellar populations with Firefly. To complement our study, and in order to provide a detailed illustration of the possible origin of emission lines in the FG BGGs, involving the presence or absence of an AGN, we investigated the origin of the emission lines in a nearby FG that is dominated by the NGC 4104 galaxy. Morphologically, a single Sérsic profile can fit most objects in the u band, while two Sérsics are needed in the r and rLSB bands, both for FGs and non-FGs. Non-FG BGGs cover a larger range of Sérsic index n. FG BGGs follow the Kormendy relation (mean surface brightness versus effective radius) previously derived for almost 1000 brightest cluster galaxies (BCGs), while the majority of non-FGs BGGs are located below this relation, with fainter mean surface brightnesses. This suggests that FG BGGs have evolved similarly to BCGs, and non-FG BGGs have evolved differently from both FG BGGs and BCGs. All the above properties can be strongly modified by the subtraction of the ICL contribution. Based on spectral fitting, the stellar populations of FG and non-FG BGGs do not differ significantly. FG and non-FG BGGs differ from one another in terms of their morphological properties and Kormendy relation, suggesting they have had different formation histories. However, it is not possible to trace differences in their stellar populations or in their large-scale distributions.

79 ASTRONOMY AND ASTROPHYSICS↗