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DOE OSTI2013

The Catalytic Machinery of a Key Enzyme in Amino Acid Biosynthesis

The aspartate pathway of amino acid biosynthesis is essential for all microbial life but is absent in mammals. Characterizing the enzyme-catalyzed reactions in this pathway can identify new protein targets for the development of antibiotics with unique modes of action. The enzyme aspartate {beta}-semialdehyde dehydrogenase (ASADH) catalyzes an early branch point reaction in the aspartate pathway. Kinetic, mutagenic, and structural studies of ASADH from various microbial species have been used to elucidate mechanistic details and to identify essential amino acids involved in substrate binding, catalysis, and enzyme regulation. Important structural and functional differences have been found between ASADHs isolated from these bacterial and fungal organisms, opening the possibility for developing species-specific antimicrobial agents that target this family of enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Predicting the mineral composition of dust aerosols – Part 1: Representing key processes

Soil dust aerosols created by wind erosion are typically assigned globally uniform physical and chemical properties within Earth system models, despite known regional variations in the mineral content of the parent soil. Mineral composition of the aerosol particles is important to their interaction with climate, including shortwave absorption and radiative forcing, nucleation of cloud droplets and ice crystals, heterogeneous formation of sulfates and nitrates, and atmospheric processing of iron into bioavailable forms that increase the productivity of marine phytoplankton. Here, aerosol mineral composition is derived by extending a method that provides the composition of a wet-sieved soil. The extension accounts for measurements showing significant differences between the mineral fractions of the wet-sieved soil and the emitted aerosol concentration. For example, some phyllosilicate aerosols are more prevalent at silt sizes, even though they are nearly absent at these diameters in a soil whose aggregates are dispersed by wet sieving. We calculate the emitted mass of each mineral with respect to size by accounting for the disintegration of soil aggregates during wet sieving. These aggregates are emitted during mobilization and fragmentation of the original undispersed soil that is subject to wind erosion. The emitted aggregates are carried far downwind from their parent soil. The soil mineral fractions used to calculate the aggregates also include larger particles that are suspended only in the vicinity of the source. We calculate the emitted size distribution of these particles using a normalized distribution derived from aerosol measurements. In addition, a method is proposed for mixing minerals with small impurities composed of iron oxides. These mixtures are important for transporting iron far from the dust source, because pure iron oxides are more dense and vulnerable to gravitational removal than most minerals comprising dust aerosols. Finally, a limited comparison to measurements from North Africa shows that the model extensions result in better agreement, consistent with a more extensive comparison to global observations as well as measurements of elemental composition downwind of the Sahara, as described in companion articles.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Predicting the mineral composition of dust aerosols – Part 2: Model evaluation and identification of key processes with observations

A global compilation of nearly sixty measurement studies is used to evaluate two methods of simulating the mineral composition of dust aerosols in an Earth system model. Both methods are based upon a Mean Mineralogical Table (MMT) that relates the soil mineral fractions to a global atlas of arid soil type. The Soil Mineral Fraction (SMF) method assumes that the aerosol mineral fractions match the fractions of the soil. The MMT is based upon soil measurements after wet sieving, a process that destroys aggregates of soil particles that would have been emitted from the original, undisturbed soil. The second method approximately reconstructs the emitted aggregates. This model is referred to as the Aerosol Mineral Fraction (AMF) method because the mineral fractions of the aerosols differ from those of the wet-sieved parent soil, partly due to reaggregation. The AMF method remedies some of the deficiencies of the SMF method in comparison to observations. Only the AMF method exhibits phyllosilicate mass at silt sizes, where they are abundant according to observations. In addition, the AMF quartz fraction of silt particles is in better agreement with measured values, in contrast to the overestimated SMF fraction. Measurements at distinct clay and silt particle sizes are shown to be more useful for evaluation of the models, in contrast to the sum over all particles sizes that is susceptible to compensating errors, as illustrated by the SMF experiment. Model errors suggest that allocation of the emitted silt fraction of each mineral into the corresponding transported size categories is an important remaining source of uncertainty. Evaluation of both models and the MMT is hindered by the limited number of size-resolved measurements of mineral content that sparsely sample aerosols from the major dust sources. In conclusion, the importance of climate processes dependent upon aerosol mineral composition shows the need for global and routine mineral measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Marine boundary layer aerosol in the eastern North Atlantic: seasonal variations and key controlling processes

The response of marine low cloud systems to changes in aerosol concentrationrepresents one of the largest uncertainties in climate simulations. Majorcontributions to this uncertainty are derived from poor understanding of aerosolunder natural conditions and the perturbation by anthropogenic emissions. Theeastern North Atlantic (ENA) is a region of persistent but diverse marineboundary layer (MBL) clouds, whose albedo and precipitation are highlysusceptible to perturbations in aerosol properties. In this study, we examineMBL aerosol properties, trace gas mixing ratios, and meteorologicalparameters measured at the Atmospheric Radiation Measurement Climate ResearchFacility's ENA site on Graciosa Island, Azores, Portugal, during a 3-yearperiod from 2015 to 2017. Measurements impacted by local pollution onGraciosa Island and during occasional intense biomass burning and dust eventsare excluded from this study. Submicron aerosol size distribution typicallyconsists of three modes: Aitken (At, diameter <~100 nm),accumulation (Ac, D p within ~100 to ~300 nm), andlarger accumulation (LA, D p > ~ 300 nm) modes, with averagenumber concentrations (denoted as N At , N Ac , and N LA below) of 330, 114, and 14 cm -3 , respectively. N At , N Ac , and N LA show contrasting seasonalvariations, suggesting different sources and removal processes. N LA is dominated by sea spray aerosol (SSA) and is higher in winter andlower in summer. This is due to the seasonal variations of SSA production,in-cloud coalescence scavenging, and dilution by entrained free troposphere(FT) air. In comparison, SSA typically contributes a relatively minorfraction to N At (10 %) and N Ac (21 %) on an annual basis. Inaddition to SSA, sources of Ac-mode particles include entrainment of FTaerosols and condensation growth of Aitken-mode particles inside the MBL, whilein-cloud coalescence scavenging is the major sink of N Ac . The observedseasonal variation of N Ac , being higher in summer and lower in winter,generally agrees with the steady-state concentration estimated from majorsources and sinks. N At is mainly controlled by entrainment of FTaerosol, coagulation loss, and growth of Aitken-mode particles into theAc-mode size range. Our calculation suggests that besides the directcontribution from entrained FT Ac-mode particles, growth of entrained FTAitken-mode particles in the MBL also represent a substantial source ofcloud condensation nuclei (CCN), with the highest contribution potentiallyreaching 60 % during summer. The growth of Aitken-mode particles to CCN sizeis an expected result of the condensation of sulfuric acid, a product fromdimethyl sulfide oxidation, suggesting that ocean ecosystems may have asubstantial influence on MBL CCN populations in the ENA.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Soil oxygen dynamics: a key mediator of tile drainage impacts on coupled hydrological, biogeochemical, and crop systems

Tile drainage removes excess water and is an essential, widely adopted management practice to enhance crop productivity in the US Midwest and throughout the world. Tile drainage has been shown to significantly change hydrological and biogeochemical cycles by lowering the water table and reducing the residence time of soil water, although examining the complex interactions and feedbacks in an integrated hydrology–biogeochemistry–crop system remains elusive. Oxygen dynamics are critical to unraveling these interactions and have been ignored or oversimplified in existing models. Understanding these impacts is essential, particularly so because tile drainage has been highlighted as an adaptation under projected wetter springs and drier summers in the changing climate in the US Midwest. We used the ecosys model that uniquely incorporates first-principle soil oxygen dynamics and crop oxygen uptake mechanisms to quantify the impacts of tile drainage on hydrological and biogeochemical cycles and crop growth in corn–soybean rotation fields. The model was validated with data from a multi-treatment, multi-year experiment in Washington, IA. The relative root mean square error (rRMSE) for the corn and soybean yield in validation is 5.66 % and 12.57 %, respectively. The Pearson coefficient (r) of the monthly tile flow during the growing season is 0.78. Plant oxygen stress turns out as an emergent property of the equilibrium between the soil oxygen supply and biological demand. The impact of tile drainage on the system is achieved through a series of coupled feedback mechanisms. The model results show that tile drainage reduces the soil water content and enhances soil oxygenation. It additionally increases the subsurface discharge and elevates inorganic nitrogen leaching, with seasonal variations influenced by climate and crop phenology. The improved aerobic condition alleviates crop oxygen stress during wet springs, thereby promoting crop root growth during the early growth stage. The development of greater root density, in turn, mitigates water stress during dry summers, leading to an overall increase in the crop yield by ∼6 %. These functions indicate the potential of tile drainage in bolstering crop resilience to climate change and the use of this modeling tool for large-scale assessments of tile drainage. The model reveals the underlying causal mechanisms that drive the agroecosystem response to drainage on the coupled hydrology, biogeochemistry, and crop system dynamics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Nuclear Data Impact on Key Metrics for a Representative Molten Chloride Fast Reactor Model

Nuclear data are an essential component of the foundation on which all modeling and simulation methods and tools are relying upon, from the front end to the back end of the nuclear fuel cycle. In this study, the impact of uncertainties in nuclear data is investigated for a representative molten chloride fast reactor, for several important metrics, including eigenvalue, reactivity differences, and nuclide inventories in fuel at 5-yr irradiation. Uncertainty of keff for a full core model was found to be similar between the fresh fuel and the irradiated fuel states (1.7-1.8%), with its primary driver being the uncertainty in the 235U (n,γ) cross section. The results obtained for the reactivity differences show large uncertainties, of over 100%, in elastic scattering sensitivities of several nuclides, which led to large uncertainties of temperature reactivity differences for cladding and reflector. These results provide evidence that the currently applied methods may not be sufficiently adequate for ensuring the reliable determination of such metrics.

Procop, Germina [ORNL] (ORCID:0000000342226393)↗

DOE OSTI2026

U.S. Distribution Transformer Demand Phase III - Key Drivers and Managing Demand [Slides]

This presentation demonstrates a significant analysis, on forecasting the demand for distribution transformers. The analysis is conducted for the United States, estimating the initial in-service capacity of these assets, and forecasting demand for these assets through 2050 with several sensitivities conducted. It examines not only demand for these assets, but importantly, how utility planning practices can impact the demand for theses assets in time. Under load growth scenarios, whether utilities practice like-for-like replacement strategies as failures occur, or whether they practice proactive up-sizing, anticipating electric load growth, can have major impacts on future demand. It also examines several other growth factors, such as the increasing demand for step-up transformers, which share many of the same characteristics as distribution transformers, and the demand for specific transformers for large project growth from data centers.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Engaging with Utilities and Key Stakeholders [Slides]

The Energy to Communities (E2C) peer-learning cohort program provides technical assistance to groups of 15 community entities around a common energy topic over the course of 6 months. Every month, participants join a virtual meeting where they hear from experts and exchange strategies and best practices with their peers. This cohort, "Successful Energy Project Implementation" will explore common challenges in implementing energy projects and learn strategies to turn project plans into reality. Each participant will focus on a local energy project or priority as a cornerstone for their learning throughout the series. This presentation overviews the interconnection process for distributed energy resources and how to engage well with utilities. The workshop will be held on March 25, 2026.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Post-translational thioamidation of methyl-coenzyme M reductase, a key enzyme in methanogenic and methanotrophic Archaea

Methyl-coenzyme M reductase (MCR), found in strictly anaerobic methanogenic and methanotrophic archaea, catalyzes the reversible production and consumption of the potent greenhouse gas methane. The α subunit of MCR (McrA) contains several unusual post-translational modifications, including a rare thioamidation of glycine. Based on the presumed function of homologous genes involved in the biosynthesis of thioviridamide, a thioamide-containing natural product, we hypothesized that the archaeal tfuA and ycaO genes would be responsible for post-translational installation of thioglycine into McrA. Mass spectrometric characterization of McrA from the methanogenic archaeon Methanosarcina acetivorans lacking tfuA and/or ycaO revealed the presence of glycine, rather than thioglycine, supporting this hypothesis. Phenotypic characterization of the ∆ycaO-tfuA mutant revealed a severe growth rate defect on substrates with low free energy yields and at elevated temperatures (39°C - 45°C). Our analyses support a role for thioglycine in stabilizing the protein secondary structure near the active site.

03 NATURAL GAS↗

DOE OSTI2021

Theoretical analysis of key factors achieving reversed magnetic shear q-profiles sustained with lower hybrid waves on EAST

The phase space analysis technique is applied to provide new insights into the fully non-inductive lower hybrid current driven (LHCD) discharges on EAST (Garofalo et al 2017 Nucl. Fusion 57 076037). The analysis shows that there are bounded and unbounded topologies of lower hybrid (LH) waves in phase space. For typical parameters on EAST, the propagation domain for 4.6 GHz LH waves is bounded, while unbounded for 2.45 GHz LH waves and one of the conditions is recognized to be good for achieving an off-axis current profile driven by 4.6 GHz LH waves on EAST. The parametric analysis on the potential power deposition (PPD) region for those experiments demonstrates that the reversed magnetic shear dominates the wave behavior, and confines the LH power absorption to the far off-axis region as long as it occurs in the 4.6 GHz dominated LHCD discharge. GENRAY/CQL3D simulations also confirm this effect of reversed shear on the power absorption of 4.6 GHz waves. A bounded propagation domain and a positive feedback loop between magnetic shear reversal and off-axis LHCD profile could explain the LH-only-sustained strong reversed magnetic shear observed in experiments on multiple machines. In contrast, there is no such effect for 2.45 GHz waves on EAST since the PPD region is less sensitive to the change of reversed shear due to the unbounded propagation domain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Convergent evolution of aerobic fermentation through divergent mechanisms acting on the same key glycolytic genes

Expression profiling by high throughput sequencing The model yeast Saccharomyces cerevisiae has evolved aerobic fermentation in part through a whole genome duplication and subsequent retention of glycolytic genes. To identify independent yeast lineages with a high glycolytic rate phenotype we developed an assay measuring extracellular acidification rates (ECAR) to evaluate the glycolytic rates across diverse yeast species. This assay identified a novel group of yeasts in the genus Saturnispora with rapid glycolytic rates. Through comparative approaches, we found that several glycolytic genes encoding hexokinases and enzymes in lower glycolysis had higher expression and modifications in promoter sequences in rapid ECAR species. Intriguingly, many of the upregulated genes are the same genes that are duplicated in S. cerevisiae. When the transcription factor required for their activation was deleted, the mutants had a slow glycolytic rate and more respiratory phenotype. This work shows how the aerobic fermentation phenotype has convergently evolved in Saturnispora through transcriptional rewiring. This divergent mechanism nevertheless impacts the same glycolytic genes, which suggests that there are evolutionary constraints on how aerobic fermentation can arise.

Horianopoulos, Linda C. [Department of Food Scienc↗

NASA NTRS2023