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At least 811 records · Page 45

Structured interactions drive abrupt transitions in the spatial organization of microbial communities

Bacteria possess diverse mechanisms to regulate their motility in response to environmental and physiological signals, enabling them to navigate complex habitats and adapt their behavior. Some of these mechanisms are species specific and enable cells to modulate their movement based on the ecological identity of neighboring species. Here, we introduce a model in which bacteria interact via local signals that either enhance or suppress the motility of neighboring cells depending on species type. Through large-scale simulations and a coarse-grained stochastic model, we demonstrate the emergence of a sharp transition driven by nucleation processes: increasing the density of motility-suppressing interactions drives the system from a fully mixed, motile phase to a state characterized by large, stationary bacterial clusters. Remarkably, in systems with a large number of interacting species, this transition can be triggered solely by altering the structure of the motility-regulation interaction matrix while maintaining species and interaction densities constant. In particular, we find that heterogeneous and modular interactions promote the transition more readily than homogeneous random ones. These findings add a dimension to the theory of motility-induced phase separation and contribute to the ongoing effort to understand microbial interactions, suggesting that structured, nonrandom ones may be key to reproducing commonly observed spatial patterns in microbial communities.

bacterial communities↗

Using AI to build a hydrobiogeochemical soil model

Soil water content is a function of inputs from precipitation and outputs via evaporation, transpiration, lateral flow, and vertical percolation, and is sensitive to biogeochemical processes. As such, soils serve as an ideal integrator of atmospheric, hydrological, and biogeochemical processes affecting the water cycle. In addition, soil water retention capacity, infiltration rates, and hydraulic conductivity can buffer or exacerbate the effects of extreme precipitation events (e.g., flooding, runoff, subsurface transport, erosion, greenhouse gas emissions) and mitigate the impact of droughts and heat waves on land systems (e.g., fire, crop failure). However, integrating water cycle measurements spanning different land atmosphere compartments across scales is a fundamental barrier for numerical model predictability. A significant challenge is that each domain (soil, hydrology, biology, and atmosphere) typically collects different sets of data at different temporal and spatial frequencies/scales, and even different dimensionalities (2D vs 3D). To implement soil as an integrator of the water cycle in land models, we suggest that novel machine learning (ML) tools can be developed to effectively simulate complex landscapes across various domains and scales, extended to regions with sparse or no data. The ultimate goals are to improve predictive understanding of land-atmosphere interactions and to extend the predictability of current Earth System Models (ESMs) through better integration of hydrological and biogeochemical data. We envision a framework in which: (1) ML-aided data reconstructions enable the merger of data sources into a unified geospatial product; (2) automated detection techniques are used to improve the knowledge of complex soil processes and interactions; and (3) this knowledge is leveraged and incorporated into models through AI-based emulators to distinctly connect the land and atmospheric compartments of the water cycle in models.

54 ENVIRONMENTAL SCIENCES↗

Linking Plant and Microbial Traits to Soil Carbon for Reliable and Resilient Bioenergy Systems

Bioenergy systems in the United States offer a dual opportunity to supply renewable feedstocks while enhancing ecosystem services such as hydrologic regulation, erosion control, and soil carbon (C) storage. National assessments highlight the potential to grow perennial energy crops to improve soil function and ecosystem resilience. Realizing this potential requires understanding the ecological mechanisms that govern how C is added, transformed, and stabilized in soils. Plant traits determine the quantity, depth, and chemistry of organic inputs, while microbial processes—including carbon use efficiency, necromass formation, and trophic interactions—mediate their transformation and partitioning among soil carbon pools. These biological pathways are shaped by soil physical and chemical properties, including aggregation, texture, and mineralogy, and by environmental drivers such as temperature, moisture, and disturbance, leading to context-dependent outcomes across landscapes. Management practices that diversify feedstocks, minimize disturbance, and maintain soil cover can promote both biomass production and C retention, while microbial amendments and rhizosphere engineering offer emerging, but often context-dependent, tools to optimize plant–microbe interactions. Trade-offs between biomass yield and soil carbon storage may arise when systems favor rapid aboveground productivity at the expense of belowground inputs and microbial processing, underscoring the importance of trait combinations that support both functions. Advances in monitoring, reporting, and verification—spanning precision agriculture, remote sensing, and biosensing—are improving predictive capacity through microbial-explicit process models and model–experiment (ModEx) frameworks. By connecting soil, plant, and microbial processes with advances in modeling and biosensing, this review outlines research priorities focused on trait-based parameterization and ModEx integration. These priorities will support the design of bioenergy systems that are both reliable and resilient, enhancing renewable energy production and ecosystem sustainability.

bioenergy systems↗

Experimental Investigation of Barium Sources and Fluid–Rock Interaction in Unconventional Marcellus Shale Wells Using Ba Isotopes

Produced waters from unconventional Marcellus Shale gas wells have anomalously high barium (Ba) concentrations and yield some of the isotopically heaviest Ba measured to date. Experiments were conducted to constrain the source of Ba in these fluids and the controls on barite (BaSO 4 ) precipitation and dissolution in oil and gas wells. Experiments simulating the acidizing stage evaluated the solubility of pure barite and drilling mud in 2 M HCl at 80 °C for periods of 2, 6, and 48 h and resulted in <0.01% barite dissolution with no appreciable change in δ 138 Ba ( 138 Ba/ 134 Ba normalized to NIST standard 3104a). Static autoclave experiments conducted at 66 °C and 20.7 MPa with combinations of ground Marcellus Shale solids and/or barite-bearing drilling mud with synthetic low-Ba fracturing fluid resulted in decreased Ba concentrations in the fluid, with the largest decrease in the shale-only run. Fluid δ 138 Ba values increased by about 0.5‰ as Ba concentrations decreased, consistent with closed-system Rayleigh fractionation. Flow-through experiments in Marcellus Shale core conducted for 28 days resulted in effluent Ba concentrations an order of magnitude lower than the influent, while sulfate concentrations increased over time. Effluent δ 138 Ba values increased over the first 12 days and plateaued at about 1‰ higher than the influent. Modeling suggests a combination of the release of labile shale Ba and barite precipitation. This work indicates that the processes of Ba release from fluid–shale interactions and barite precipitation in fractures and the well bore, while capable of producing high δ 138 Ba fluids, are unlikely to generate fluids with high-Ba concentrations and δ 138 Ba values like those in Marcellus-produced waters. As a result, we find that the release of sulfate from shale pyrite oxidation rapidly catalyzes barite precipitation and that dissolution of drilling mud barite or natural barite in the shale is unlikely to be the major source of Ba in Marcellus-produced waters.

54 ENVIRONMENTAL SCIENCES↗

Seamless High-Q Microwave Cavities for Multimode Circuit Quantum Electrodynamics

Multimode cavity quantum electrodynamics ---where a two-level system interacts simultaneously with many cavity modes---provides a versatile framework for quantum information processing and quantum optics. Due to the combination of long coherence times and large interaction strengths, one of the leading experimental platforms for cavity QED involves coupling a superconducting circuit to a 3D microwave cavity. In this work, we realize a 3D multimode circuit QED system with single photon lifetimes of $2$ ms and cooperativities of $0.5-1.5\times10^9$ across 9 modes of a novel seamless cavity. We demonstrate a variety of protocols for universal single-mode quantum control applicable across all cavity modes, using only a single drive line. We achieve this by developing a straightforward flute method for creating monolithic superconducting microwave cavities that reduces loss while simultaneously allowing control of the mode spectrum and mode-qubit interaction. We highlight the flexibility and ease of implementation of this technique by using it to fabricate a variety of 3D cavity geometries, providing a template for engineering multimode quantum systems with exceptionally low dissipation. This work is an important step towards realizing hardware efficient random access quantum memories and processors, and for exploring quantum many-body physics with photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantification of the Radiative Effect of Aerosol–Cloud Interactions in Shallow Continental Cumulus Clouds

The indirect radiative effect of aerosol variability on shallow cumulus clouds is realized in nature with considerable concurrent meteorological variability. Large-eddy simulations constrained by observations at a continental site in Oklahoma are performed to represent the variability of different meteorological states on days with different aerosol conditions. The total radiative effect of this natural covariation between aerosol and other meteorological drivers of total cloud amount and albedo is quantified. The changes to these bulk quantities are used to understand the response of the cloud radiative effect to aerosol–cloud interactions (ACI) in the context of concurrent processes, as opposed to attempting to untangle the effect of individual processes on a case-by-case basis. Mutual information (MI) analysis suggests that meteorological variability masks the strength of the relationship between cloud drop number concentration and the cloud radiative effect. This is shown to be mostly due to variation in solar zenith angle and cloud field horizontal heterogeneity masking the relationship between cloud drop number and cloud albedo. By combining MI and more traditional differential analyses, a framework to identify important modes of covariation between aerosol, clouds, and meteorological conditions is developed. This shows that accounting for solar zenith angle variation and implementing an albedo bias correction increases the detectability of the radiative effects of ACI in simulations of shallow cumulus.

54 ENVIRONMENTAL SCIENCES↗

Laboratory Investigations of Aerosol-Cloud Interactions in an Entraining, Turbulent Environment (Final Technical Report)

The effects that aerosol particles have on clouds in Earth’s atmosphere and the role that clouds play in determining the fate of aerosol particles play a crucial role in determining the human experience on this planet. These interwoven interactions can determine whether it rains or snows, is comfortable, hot or cold, or whether the cloud you gaze at in the sky looks like a tiger or a lump of porridge. How clouds mix with the air surrounding them, a process known as entrainment, further affects these processes. We conducted laboratory experiments of aerosol-cloud interactions in a setting in which we can measure the effects of entrainment – the first laboratory experiments since the pioneering work of Latham and Reed in 1977. We measured the effects of entrainment on aerosol-cloud interactions in the Pi Chamber and also used a state-of-the-art large eddy simulation (LES) to investigate processes in fine detail.

54 ENVIRONMENTAL SCIENCES↗

CROCUS High-Frequency Measurements of CO₂, H₂O, Wind, and Temperature at University of Illinois Chicago

As of April 9, 2026: this dataset is currently being versioned to include data up to March 31, 2026. Once the versioning process is complete, new data files will be available for access. The dataset metadata will also be updated to reflect the data availability of the new data being versioned. Raw atmospheric measurements collected at the University of Illinois Chicago (UIC) as part of the Community Research on Climate and Urban Science (CROCUS) project. The data includes high-frequency measurements of carbon dioxide (CO₂) concentration, water vapor (H₂O) concentration, wind speed (U, V, W components), temperature, and atmospheric pressure. These raw data are recorded by the LI-7500DS Open Path CO₂/H₂O Analyzer and a sonic anemometer at a 10 Hz acquisition frequency, providing the necessary inputs for calculating fluxes of CO₂, H₂O, heat, and momentum. In addition to gas concentration measurements, the dataset includes diagnostic information from the instruments, including absorptance, sample and reference signals, and diagnostic values. The data were collected to study urban atmospheric conditions and contribute to flux calculations for urban climate research. These measurements form the basis for calculating 30-minute average fluxes of key atmospheric variables using the eddy covariance method. This dataset provides critical raw input data for researchers interested in atmospheric fluxes, urban air quality, and the interaction between the urban environment and atmospheric processes. The data is part of the U.S. Department of Energy’s Biological and Environmental Research (BER) program, under the CROCUS Urban Integrated Field Laboratory (UIFL) project.

54 ENVIRONMENTAL SCIENCES↗

Resonant Auger decay of dissociating CH 3 I near the I 4d threshold

Resonant Auger processes provide a unique perspective on electronic interactions and excited vibrational and electronic states of molecular ions. Here, new data are presented on the resonant Auger decay of excited CH 3 I in the region just below the I 4d -1 ionization threshold. The resonances include the Rydberg series converging to the five spin–orbit and ligand-field split CH 3 I (I 4d -1 ) thresholds, as well as resonances corresponding to excitation from the I 4d 5/2,3/2 orbitals into the σ* lowest unoccupied molecular orbital. This study focuses on participator decay that populates the lowest lying states of CH 3 I + , in particular, the X̃ 2 E 3/2 and 2 E 1/2 states, and on spectator decay that populates the lowest-lying (CH 3 I 2+ )σ* states of CH 3 I + . The CH 3 I (I 4d -1 )σ* resonances are broad, and dissociation to CH 3 + I competes with the autoionization of the core-excited states. Auger decay as the molecule dissociates produces a photoelectron spectrum with a long progression (up to v 3 + ~ 25) in the C–I stretching mode of the X̃ 2 E 3/2 and 2 E 1/2 states, providing insights into the shape of the dissociative core-excited surface. Further, the observed spectator decay processes indicate that CH 3 I + is formed on the repulsive wall of the lower-lying (CH 3 I 2+ )σ* potentials, and the photon-energy dependence of the processes provides insights into the relative slopes of the (4d -1 )σ* and (CH 3 I 2+ )σ* potential surfaces. Data are also presented for the spectator decay of higher lying CH 3 I (I 4d -1 )nl Rydberg resonances. Photoelectron angular distributions for the resonant Auger processes provide additional information that helps distinguish these processes from the direct ionization signal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS 2 , systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS 2 /graphene stacks employing first-principles calculations and find that the lower conduction band of WS 2 at the <?CDATA $K/K^{^{\prime}}$?> K / K ′ valleys (the <:tex-math><?CDATA $\mathrm{CB}^-$?> C B − band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at the Q point of WS 2 mediates the coupling between <?CDATA $\mathrm{CB}^-$?> C B − and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

36 MATERIALS SCIENCE↗

Fluid Induced Elemental and Mineralogy Alterations of Caney Shale

ABSTRACT: Studies were conducted on cores and rock cuttings recovered from two wells drilled in Caney shale in the Southern Oklahoma. Mineralogical compositions of these samples were obtained by X-Ray Diffraction (XRD) measurements using two methods of sample preparation: conventional powder (by crushing and grinding of rock fragments) and spray-drying of micronized rock powder method. Microstructure and microanalysis were acquired by Scanning Electron Microscopy/Energy Dispersive Spectroscopy (SEM/EDS). Batch experiments were then conducted using selected rock samples and fracturing fluid whilst deionized water was used as control sample for fluid/rock interaction. These were conducted at 95°C and ambient pressure for various time periods to assess the geochemical reactivity of the Caney shale. The rock samples were subsequently recovered from fluid, dried and analysis repeated using identical XRD and SEM/EDS measurements, following the same conditions. Preliminary experimental results show rock mineralogical compositions are predominantly quartz with relatively high clay content. The clay minerals are mainly illite. Carbonate content is less than 10% by weight for most samples, with other non-clay minerals pyrite, albite, dolomite, and some apatite. In general, sprayed samples showed more intense peaks and less full width at half maxima (FWHM) relative to conventional rock-powder samples. Post-experimental mineralogical changes were observed in samples with clay portions breaking down to amorphous entities. As expected, dissolution of carbonates (calcite and dolomite) was observed and newly detected dissolution of biogenic micro quartz resulted in formation of amorphous silica. 1.0 INTRODUCTION Formation of sedimentary rocks involves processes where rock sediments are emplaced with fluids starting interactions that persist over long periods. During the lithification process, sediments and fluids react and attain equilibrium state. This equilibrium is disturbed during drilling, completion, hydraulic fracturing and other operations that involve the introduction of engineered fluids into the subsurface. To return to equilibrium, dissolution and precipitation of minerals may occur. These reactions have implications on the petrophysical properties of the reservoir. Whiles dissolution and precipitation of minerals can enhance porosity and permeability, the reverse can also be true. For example, when acidic fluids are introduced into formations with high carbonate contents, carbonate minerals dissolve into solution thus increasing the porosity and permeability of the formation. In contrast, when alkaline fluids with pH above 11 are introduced into an illite-rich shale formation, the rock-fluid interaction leads to de-flocculation of illite platelets causing substantial increase in clay fines migration, consequently significant reduction in permeability (Salles et al., 2008).

Awejori, G.↗

Atomic scale understanding of organic anion separations using ion-exchange resins

A combination of ab initio and classical molecular dynamic simulations was used to explore the adsorption/desorption and diffusion characteristics of ion-exchange resins for extraction of organic anions in electrically-driven separation processes. We considered two classes of carboxylate mixtures that are commonly encountered in bioprocessing separations: a short chain fatty acid mixture (acetate/butyrate) and an aromatic mixture (ferulate/coumarate). The suitability of several resin materials including PFC100E, IRC86, PFA444 and IRA67 was interrogated. The decomposition of the interaction energies by the symmetry-adapted perturbation theory and the classical molecular dynamic simulations of organic diffusion together reveal that the geometries of the organic anions and the functional groups of the resins, as well as their Columbic interactions, are the controlling factors in the diffusion process of the organic compounds in these resins. Additionally, classical simulations also show that modifying the functionality of resin beads, the magnitude of electric fields, and the ratio of organic mixtures may provide an effective way to control the diffusion rate and obtain selective separation of these organic mixtures. Finally, a general suggestion for favorable separation conditions is summarized.

36 MATERIALS SCIENCE↗

Novel Signatures Beyond the Standard Model: From Extreme Environments to Precision Measurements

Most of our universe is dark. It is dark literally—visible matter makes up only 5% of the energy density—and conceptually, as many outstanding questions remain unsolved. The discovery of particle dark matter would shed light on our dark universe and throw open a window on the highest energy scales. This research made progress toward dark matter and new particle searches in three ways. Extreme compact objects, such as black holes, neutron stars, and stellar cores, can parametrically increase the production rates of feebly interacting particles and yield observable signatures. Specifically, a process known as superradiance leads to exponential growth of the number of ultralight particles gravitationally bound to rotating black holes, and turns astrophysical black holes into particle detectors. This research broadened the scope of applicability of superradiance studies to particles with a wide range of interactions and masses, predicting multi messenger signals. When ultralight particles are produced as dark matter in the early universe, they can be detected directly in laboratory experiments. However, these feebly interacting particles lead to small signals that are inevitably difficult to tease out from backgrounds; their detection requires the theoretical development of unique signatures that can be searched for in low-noise experiments. Some dark matter particles could be detectable with thin film metamaterials combined with low noise single-photon detectors. This research develop the theoretical framework and supported experimental efforts for ambitious searches for a wider class of ultralight particles. Overall, the outcome of this theoretical particle physics program developed novel signatures of new dark matter particles, and thereby expanded the particle parameter space which can be explored with astrophysical observations and precision experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nutrient availability and senescence spatially structure the dynamics of a foundation species

Significance Landscapes are spatially heterogeneous, and the measurement of spatial pattern is dependent upon observation scale. Understanding plant populations requires assessing their extrinsic interactions with the environment as well as intrinsic biological processes and has been difficult because of the inability to track both plant abundance and health on appropriate scales. We introduce remote sensing observations that assess the abundance and health of giant kelp, an important ecosystem-structuring species, over regional and local scales. We find that both extrinsic nutrient availability and intrinsic senescence processes regulate population dynamics but on regional and local scales, respectively. This suggests that future satellite missions will be able to assess plant abundance and health and their interactions with the environment on local to global scales.

54 ENVIRONMENTAL SCIENCES↗

A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation

In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.

Suter, Fred [ORNL] (ORCID:0000000319021955)↗

Unbalancing Symbiotic Nitrogen Fixation: Can We Make Effectiveness More Effective?

One of the most critical uses of carbon fuels is in generating nitrogen fertilizer. Atmospheric dinitrogen is too stable to be used directly by plants, so plants need other chemical forms of nitrogen. Nitrogen fertilizer production uses ~4% of the world’s natural gas. Making N fertilizers leverages methane’s energy content by enabling additional energy to be captured into food and fiber through increased photosynthesis. Manufacturing fertilizer is essential—without it there would only be enough combined nitrogen to feed ~3 billion of the world’s ~7 billion people. How to alter this addiction is not obvious, but the best chance to secure substantial and sustainable amounts of future N might be through symbiotic nitrogen fixation (SNF). SNF describes mutualistic interactions where nitrogen-fixing bacteria provide fixed nitrogen to their plant hosts, freeing them from the need for nitrogen fertilizers. SNF already occurs on a large scale; "biological nitrogen” contributes about 5 Tg N/yr to American agriculture, a quarter of the nitrogen needed. Improving SNF and replacing inorganic fertilizers are both important goals in establishing sustainable and more energy-efficient farming. SNF has been used in agriculture for millennia, largely by using legumes like beans or alfalfa in mixed cropping systems. Legume SNF occurs in root nodules, organs that develop after a growing root is infected by bacteria called rhizobia. In the plant cells of a legume nodule, specialized forms of rhizobia fix nitrogen and can produce enough ammonia to supply the growing plant. The exchange of photosynthetically derived plant carbon compounds for nitrogen reduced by the bacteria is the engine that drives the symbiosis. Important details about the organization of development and metabolism in SNF remain to be determined, such as how plant and bacterial metabolism are coordinated as nitrogen is being fixed and what governs the overall level of nitrogen fixation. Most bacterial mutations that affect SNF completely block fixation (e.g. are Fix – ), providing a limited window into the feedback interactions that must be part of the process. We have investigated an unusual mutant of Sinorhizobium meliloti, a symbiotic partner of alfalfa, that fixes dinitrogen at a normal rate (i.e., it is Fix + ) but is not effective in supporting plant growth (i.e., it is ineffective or Eff – ). We have shown that the mutant has a specific mutation in the glnD gene, which codes for a protein that regulates the bacterial response to nitrogen stress, among other key pathways. A Fix + Eff – phenotype contains an unavoidable puzzle—how is it possible for the bacteria to fix nitrogen at a normal rate and without benefiting the nitrogen starved plant host? After eliminating other possibilities, we proposed that the bacteria synthesize a nitrogen-containing compound that the plant can’t use so that acquiring this compound does not relieve plant nitrogen stress. Extracts of nodules made by glnD mutant strains have high concentrations of pyruvate canaline oxime (PCO), a derivative of the plant defensive compound canaline, a toxic analog of ornithine, an amino acid. Many legumes produce canaline and the related arginine mimic canavanine. For reasons we do not yet understand, the mutation in glnD appears to trigger significant overproduction of canaline in a defense response that leads to substantial synthesis of PCO. We expected the bacteria to be able to use PCO, but we have not been able to grow S. meliloti on PCO under several conditions. PCO thus appears to be a metabolic dead end for both the plant and bacteria. We also examined bacterial catabolic pathways that degrade arginine and canavanine and showed that mutation of these did not alter the symbiosis in an obvious way. In related experiments to examine the metabolic development of root nodules, we carried out an ambitious experiment to simultaneously measure metabolites and protein changes during nodule maturation. For these experiments we used a related symbiotic interaction between S. medicae and Medicago truncatula. M. truncatula has a simpler genome than alfalfa so we could identify plant proteins based on predictions from the DNA sequence. Nodules formed on Medicago grow linearly, with the least mature tissues at the tip. Because development of nitrogen fixation is accompanied by the production of the pigmented plant oxygen carrier protein leghemoglobin, we were able to locate and manually separate the tip, transitional, and mature nitrogen-fixing regions from each other. Advances in proteomic and metabolomic techniques allowed us to analyze these tissues from a pool of as few as 10 nodules. We observed correlated transitions of various enzymes in the plant and bacterial proteomes from those characteristic of free-living metabolism to the microaerobic metabolism of the nitrogen-fixing tissues. The metabolome could not be separated into plant and bacterial domains but was consistent with this overall transition. A subsequent paper examined proteolysis in nodule bacteria. Protein turnover in mature regions of the nodule is significant. We were able to show complexes between various proteins and important proteases, using precipitation capture techniques to isolate the proteases and sensitive proteomic analysis to reveal the associated proteins.

09 BIOMASS FUELS↗

Cloud Processing of Aerosol during SAIL Field Campaign Report

Globally, on average, the release rate of aerosols from clouds is estimated to be about 6,000 Tg/yr and an aerosol particle is estimated to experience about three cloud cycles. Cloud processing of aerosol produces aerosols that have dramatically different physicochemical properties compared to their original form. Cloud processing may transform particles to efficient cloud condensation nuclei (CCN) or ice nucleating particles (INP) that can further participate in cloud formation. We investigated cloud processing of aerosol during the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) Surface Atmosphere Integrated Field Laboratory (SAIL) field campaign using multi-modal offline analysis techniques available at DOE’s Environmental Molecular Sciences Laboratory (EMSL). The main scientific aim of this project was to understand the processes that transform aerosols (chemically, and physically), and influence aerosol-cloud interactions. Aerosol particles undergo significant modifications due to warm (cloud droplets) and cold cloud (ice crystals) processing. Cloud processing of aerosol has important effects on the atmospheric aerosol number and mass concentration, size distribution, phase separation, and chemical composition.

54 ENVIRONMENTAL SCIENCES↗

Establishing a process-structure-property-performance framework for SLS additive manufacturing through integrated multiscale modeling

This study presents a comprehensive suite of high-fidelity computational models that integrate multiscale and multiphysics simulations to capture the full Selective Laser Sintering (SLS) additive manufacturing process—from initial melting and solidification to mechanical response under external loads. Process simulations are linked with mechanical analysis through Representative Volume Elements (RVEs), establishing a process-structure–property-performance framework. The interaction between laser light and polyamide 12 (PA12) powder is modeled, accounting for laser characteristics and the optical, thermal, and geometrical properties of the powder. The heat source is incorporated into a heat transfer model, coupled with crystallization kinetics and densification models to predict material density and crystallinity. The porosity distribution from the densification model and crystallinity interpolated from experimental data are used to construct the RVEs. A multi-mechanism constitutive model is then calibrated using mechanical tests to predict the stress–strain response. Simulation results show good agreement with experimental data in terms of porosity, crystallinity, and mechanical performance when sufficient laser power (62 W or higher) is used. This research supports the inverse design of 3D-printed structures by introducing a high-fidelity framework that combines multiscale and multiphysics modeling with experimental calibration for predictive and performance-driven additive manufacturing.

SLS↗