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DOE OSTI2021

Supramolecular Interactions and Morphology of Self-Assembling Peptide Amphiphile Nanostructures

The morphology of supramolecular peptide nanostructures is difficult to predict given their complex energy landscapes. We investigated peptide amphiphiles containing β-sheet forming domains that form twisted nanoribbons in water. We explained the morphology based on a balance between the energetically favorable packing of molecules in the center of the nanostructures, the unfavorable packing at the edges, and the deformations due to packing of twisted β-sheets. We find that morphological polydispersity of PA nanostructures is determined by peptide sequences, and the twisting of their internal β-sheets. Here, we also observed a change in the supramolecular chirality of the nanostructures as the peptide sequence was modified, although only amino acids with l-configuration were used. Upon increasing charge repulsion between molecules, we observed a change in morphology to long cylinders and then rodlike fragments and spherical micelles. Understanding the self-assembly mechanisms of peptide amphiphiles into nanostructures should be useful to optimize their well-known functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Intelligent Robotic Systems Study (IRSS), phase 2

Under the Intelligent Robotics System Study (IRSS) contract, a generalized robotic control architecture was developed for use with the ProtoFlight Manipulator Arm (PFMA). The controller built for the PFMA provides localized position based force control, teleoperation and advanced path recording and playback capabilities. Various hand controllers can be used with the system in conjunction with a synthetic time delay capability to provide a realistic test bed for typical satellite servicing tasks. The configuration of the IRSS system is illustrated and discussed. The PFMA has six computer controllable degrees of freedom (DOF) plus a seventh manually indexable DOF, making the manipulator a pseudo 7 DOF mechanism. Because the PFMA was not developed to operate in a gravity field, but rather in space, it is counter balanced at the shoulder, elbow and wrist and a spring counterbalance has been added near the wrist to provide additional support. Built with long slender intra-joint linkages, the PFMA has a workspace nearly 2 meters deep and possesses sufficient dexterity to perform numerous satellite servicing tasks. The manipulator is arranged in a shoulder-yaw, pitch, elbow-pitch, and wrist-pitch, yaw, roll configuration, with an indexable shoulder roll joint. Digital control of the PFMA is implemented using a variety of single board computers developed by Heurikon Corporation and other manufacturers. The IRSS controller is designed to be a multi-rate, multi-tasking system. Independent joint servos run at a 134 Hz rate and position based impedance control functions at 67 Hz. Autonomous path generation and hand controller inputs are processed at a 33 Hz.

Source record↗

NASA NTRS1993

Investigation of the effects of the macrophysical and microphysical properties of cirrus clouds on the retrieval of optical properties: Results for FIRE 2

Due to the prevalence and persistence of cirrus cloudiness across the globe, cirrus clouds are believed to have an important effect on the climate. Stephens et al., (1990) among others have shown that the important factor determining how cirrus clouds modulate the climate is the balance between the albedo and emittance effect of the cloud systems. This factor was shown to depend in part upon the effective sizes of the cirrus cloud particles. Since effective sizes of cirrus cloud microphysical distributions are used as a basis of parameterizations in climate models, it is crucial that the relationships between effective sizes and radiative properties be clearly established. In this preliminary study, the retrieval of cirrus cloud effective sizes are examined using a two dimensional radiative transfer model for a cirrus cloud case sampled during FIRE Cirrus 11. The purpose of this paper is to present preliminary results from the SHSG model demonstrating the sensitivity of the bispectral relationships of reflected radiances and thus the retrieval of effective sizes to phase function and dimensionality.

Stackhouse, Paul W., Jr.↗

NASA NTRS2009

System Modeling of Metabolic Heat Regenerated Temperature Swing Adsorption (MTSA) Subassembly for Prototype Design

This paper describes modeling methods for the three core components of a Metabolic heat regenerated Temperature Swing Adsorption (MTSA) subassembly: the sorbent bed, a sublimation (cooling) heat exchanger (SHX), and a condensing icing (warming) heat exchanger (CIHX). The primary function of the MTSA, removing carbon dioxide from a ventilation loop, is performed via the sorbent bed. The CIHX is used to heat the sorbent bed for desorption and to remove moisture from the ventilation loop while the SHX is alternately employed to cool the sorbent bed via sublimation of a spray of water at low pressure to prepare the reconditioned bed for the next cycle. This paper describes a system level model of the MTSA as developed in Thermal Desktop and SINDA/FLUINT including assumptions on geometry and physical phenomena, modeling methodology and relevant pa ra mete rizatio ns. Several areas of particular modeling interest are discussed. In the sorbent bed, capture of the translating CO2 saturation front and associated local energy and mass balance in both adsorbing and desorbing modes is covered. The CIHX poses particular challenges for modeling in SINDA/FLUINT as accounting for solids states in fluid submodels are not a native capability. Methods for capturing phase change and latent heat of ice as well as the transport properties across a layer of low density accreted frost are developed. This extended modeling capacity is applicable to temperatures greater than 258 K. To extend applicability to the minimum device temperature of 235 K, a method for a mapped transformation of temperatures from below the limit temperatures to some value above is given along with descriptions for associated material property transformations and the resulting impacts to total heat and mass transfer. Similar considerations are shown for the SHX along with assumptions for flow mechanics and resulting model methods for sublimation in a flow.

Bower, Chad↗

NASA NTRS2010

Changes in Jump-Down Performance After Space Flight: Short- and Long-Term Adaptation

INTRODUCTION Successful jump performance requires functional coordination of visual, vestibular, and somatosensory systems, which are affected by prolonged exposure to microgravity. Astronauts returning from space flight exhibit impaired ability to coordinate effective landing strategies when jumping from a platform to the ground. This study compares the jump strategies used by astronauts before and after flight, the changes to those strategies within a test session, and the recoveries in jump-down performance parameters across several postflight test sessions. These data were obtained as part of an ongoing interdisciplinary study (Functional Task Test, FTT) designed to evaluate both astronaut postflight functional performance and related physiological changes. METHODS Six astronauts from short-duration (Shuttle) and three from long-duration (International Space Station) flights performed 3 two-footed jumps from a platform 30 cm high. A force plate measured the ground reaction forces and center-of-pressure displacement from the landings. Muscle activation data were collected from the medial gastrocnemius and anterior tibialis of both legs using surface electromyography electrodes. Two load cells in the platform measured the load exerted by each foot during the takeoff phase of the jump. Data were collected in 2 preflight sessions, on landing day (Shuttle only), and 1, 6, and 30 days after flight. RESULTS AND CONCLUSION Many of the astronauts tested were unable to maintain balance on their first postflight jump landing but recovered by the third jump, showing a learning progression in which the performance improvement could be attributed to adjustments of strategy on takeoff, landing, or both. Takeoff strategy changes were evident in air time (time between takeoff and landing), which was significantly reduced after flight, and also in increased asymmetry in foot latencies on takeoff. Landing modifications were seen in changes in ground reaction force curves. The results demonstrate astronauts adaptive capabilities and full performance recovery within days after flight.

Kofman, I. S.↗

NASA NTRS2014

Reducing Uncertainty in Chemistry Climate Model Predictions of Stratospheric Ozone

Chemistry climate models (CCMs) are used to predict the future evolution of stratospheric ozone as ozone-depleting substances decrease and greenhouse gases increase, cooling the stratosphere. CCM predictions exhibit many common features, but also a broad range of values for quantities such as year of ozone-return-to-1980 and global ozone level at the end of the 21st century. Multiple linear regression is applied to each of 14 CCMs to separate ozone response to chlorine change from that due to climate change. We show that the sensitivity of lower atmosphere ozone to chlorine change deltaO3/deltaCly is a near linear function of partitioning of total inorganic chlorine (Cly) into its reservoirs; both Cly and its partitioning are controlled by lower atmospheric transport. CCMs with realistic transport agree with observations for chlorine reservoirs and produce similar ozone responses to chlorine change. After 2035 differences in response to chlorine contribute little to the spread in CCM results as the anthropogenic contribution to Cly becomes unimportant. Differences among upper stratospheric ozone increases due to temperature decreases are explained by differences in ozone sensitivity to temperature change deltaO3/deltaT due to different contributions from various ozone loss processes, each with their own temperature dependence. In the lower atmosphere, tropical ozone decreases caused by a predicted speed-up in the Brewer-Dobson circulation may or may not be balanced by middle and high latitude increases, contributing most to the spread in late 21st century predictions.

chemistry climate models↗

DOE OSTI2020

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks

Abstract Previous efforts to understand structure‐function relationships in high ionic conductivity materials for solid state batteries have predominantly relied on density functional theory (DFT‐) based ab initio molecular dynamics (MD). Such simulations, however, are computationally demanding and cannot be reasonably applied to large systems containing more than a hundred atoms. Here, an artificial neural network (ANN) is trained to accelerate the calculation of high accuracy atomic forces and energies used during such MD simulations. After carefully training a robust ANN for four and five element systems, nearly identical lithium ion diffusivities are obtained for Li 10 GeP 2 S 12 (LGPS) when benchmarking the ANN‐MD results with DFT‐MD. Applying the ANN‐MD approach, the effect of chlorine doping on the lithium diffusivity is calculated in an LGPS‐like structure and it is found that a dopant concentration of 1.3% maximizes ionic conductivity. The optimal concentration balances the competing consequences of effective atomic radii and dielectric constants on lithium diffusion and agrees with the experimental composition. Performing simulations at the resolution necessary to model experimentally relevant and optimal concentrations would be infeasible with traditional DFT‐MD. Systems that require a large number of simulated atoms can be studied more efficiently while maintaining high accuracy with the proposed ANN‐MD framework.

Rao, Karun K.↗

DOE OSTI2023

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in response to external stimuli, with potential applications in molecular electronics. It is challenging to know a priori how to design ligands to achieve the delicate balance of entropic and enthalpic contributions needed to tailor a transition temperature close to room temperature. Here, we leverage the SCO complexes from the previously curated SCO-95 data set [Vennelakanti et al. J. Chem. Phys. 159, 024120 (2023)] to train three machine learning (ML) models for transition temperature (T 1/2 ) prediction using graph-based revised autocorrelations as features. We perform feature selection using random forest-ranked recursive feature addition (RF-RFA) to identify the features essential to model transferability. Of the ML models considered, the full feature set RF and recursive feature addition RF models perform best, achieving moderate correlation to experimental T 1/2 values. We then compare ML T 1/2 predictions to those from three previously identified best-performing density functional approximations (DFAs) which accurately predict SCO behavior across SCO-95, finding that the ML models predict T 1/2 more accurately than the best-performing DFAs. In addition, we study ML model predictions for a set of 18 SCO complexes for which only estimated T 1/2 values are available. Upon excluding outliers from this set, the RF-RFA RF model shows a strong correlation to estimated T 1/2 values with a Pearson’s r of 0.82. In contrast, DFA-predicted T 1/2 values have large errors and show no correlation to estimated T 1/2 values over the same set of complexes. Overall, our study demonstrates slightly superior performance of ML models in comparison with some of the best-performing DFAs, and we expect ML models to improve further as larger data sets of SCO complexes are curated and become available for model training.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Analytical model for quasi-linear flow response to resonant magnetic perturbation in resistive-inertial and viscous-resistive regimes

In this work, a quasi-linear model for plasma flow response to the resonant magnetic perturbation (RMP) in a tokamak has been rigorously developed in the resistive-inertial (RI) and viscousresistive (VR) regimes purely from the two-field reduced MHD model. Models for plasma response to RMP are commonly composed of equations for the resonant magnetic field response (i.e. the magnetic island) and the torque balance of plasma flow. However, in previous plasma response models, the magnetic island and the torque balance equations are often derived separately from reduced MHD and full MHD equations, respectively. By contrast, in this work we derive both the magnetic island response and the torque balance equations in a quasi-linear model for plasma flow response entirely from a set of two-field reduced MHD equations. Such a quasi-linear model can recover previous plasma flow response models within certain limits and approximations. Furthermore, the physical origins of quasi-linear forces and moments in the flow response equation are also accurately calculated and clarified self-consistently.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1992

Composition variations in pulsed-laser-deposited Y-Ba-Cu-O thin films as a function of deposition parameters

The composition of pulsed-ultraviolet-laser-deposited Y-Ba-Cu-O films was examined as a function of position across the substrate, laser fluence, laser spot size, substrate temperature, target conditioning, oxygen pressure and target-substrate distance. Laser fluence, laser spot size, and substrate temperature were found to have little effect on composition within the range investigated. Ablation from a fresh target surface results in films enriched in copper and barium, both of which decrease in concentration until a steady state condition is achieved. Oxygen pressure and target-substrate distance have a significant effect on film composition. In vacuum, copper and barium are slightly concentrated at the center of deposition. With the introduction of an oxygen background pressure, scattering results in copper and barium depletion in the deposition center, an effect which increases with increasing target-substrate distance. A balancing of these two effects results in stoichiometric deposition.

Foote, M. C.↗

NASA NTRS2002

Laboratory Studies of the Optical Properties and Condensation Processes of Cosmic Dust Grains

A laboratory facility for conducting a variety of experiments on single isolated dust particles of astrophysical interest levitated in an electrodynamics balance has been developed at NASA/Marshall Space Flight Center. The objective of the research is to employ this experimental technique for studies of the physical and optical properties of individual cosmic dust grains of 0.1-100 micron size in controlled pressure/temperatures environments simulating astrophysical conditions. The physical and optical properties of the analogs of interstellar and interplanetary dust grains of known composition and size distribution will be investigated by this facility. In particular, we will carry out three classes of experiments to study the micro-physics of cosmic dust grains. (1) Charge characteristics of micron size single dust grains to determine the photoelectric efficiencies, yields, and equilibrium potentials when exposed to UV radiation. (2) Infrared optical properties of dust particles (extinction coefficients and scattering phase functions) in the 1-30 micron region using infrared diode lasers and measuring the scattered radiation. (3) Condensation experiments to investigate the condensation of volatile gases on colder nucleated particles in dense interstellar clouds and lower planetary atmospheres. The condensation experiments will involve levitated nucleus dust grains of known composition and initial mass (or m/q ratio), cooled to a temperature and pressure (or scaled pressure) simulating the astrophysical conditions, and injection of a volatile gas at a higher temperature from a controlled port. The increase in the mass due to condensation on the particle will be monitored as a function of the dust particle temperature and the partial pressure of the injected volatile gas. The measured data will permit determination of the sticking coefficients of volatile gases and growth rates of dust particles of astrophysical interest. Some preliminary results based on measurements of photoelectric emission and radiation pressure on single isolated 0.2 to 6.6 micron size silica particles exposed to UV radiation at 120-200 nm and green laser light at 532 nm are presented.

Abbas, M. M.↗

DOE OSTI2026

Evolutionary constraints and climate variability jointly shape starch–sugar balance in woody plants

Nonstructural carbohydrates (NSC) buffer plants against carbon imbalances, yet their partitioning between storage and soluble pools remains elusive at global scales. Here, we compiled a dataset of starch to soluble sugar ratio (St : Su) for 308 woody species across 220 sites world-wide and introduce a dimensionless index that integrates storage and demand while minimizing methodological artifacts. St : Su was strongly associated with growth, identifying it as a key axis of carbon allocation. Foliage consistently exhibited lower St : Su than lignified organs, reflecting a division between transient and conservative pools. Conifers accumulated more starch in foliage but less in stems relative to angiosperms, while leaf habits and mycorrhizal associations further modulated organ-specific strategies. Contrary to expectation, foliar and root St : Su varied little among biomes, but stems exhibited higher ratios in tropical rainforests than in boreal or arid regions, reflecting differences in species composition and adaptive storage under disturbance. Phylogeny constrained stem storage, whereas climatic variability, rather than mean conditions, dominated allocation in leaves and roots. These findings establish St : Su as a robust functional trait linking allocation strategies, growth, and resilience, which can be used to improve vegetation model prediction of forest productivity and mortality under climate variability.

Li, Weibin [Lanzhou Univ. (China)] (ORCID:00000001↗

DOE OSTI2025

Shrub Expansion Can Counteract Carbon Losses From Warming Tundra

Arctic warming is causing substantial compositional, structural, and functional changes in tundra vegetation including shrub and tree-line expansion and densification. However, predicting the carbon trajectories of the changing Arctic is challenging due to interacting feedbacks between vegetation composition and structure, and surface characteristics. We conduct a sensitivity analysis of the current-date to 2100 projected surface energy fluxes, soil carbon pools, and CO 2 fluxes to different shrub expansion rates under future emission scenarios (intermediate—RCP4.5, and high—RCP8.5) using the Arctic-focused configuration of E3SM Land Model (ELM). We focus on Trail Valley Creek (TVC), an upland tundra site in the western Canadian Arctic, which is experiencing shrub densification and expansion. We find that shrub expansion did not significantly alter the modeled surface energy and water budgets. However, the carbon balance was sensitive to shrub expansion, which drove higher rates of carbon sequestration as a consequence of higher shrubification rates. Thus, at low shrub expansion rates, the site would become a carbon source, especially under RCP8.5, due to higher temperatures, which deepen the active layer and enhance soil respiration. At higher shrub expansion rates, TVC would become a net CO 2 sink under both Representative Concentration Pathway scenarios due to higher shrub productivity outweighing temperature-driven respiration increase. Our simulations highlight the effect of shrub expansion on Arctic ecosystem carbon fluxes and stocks. We predict that at TVC, shrubification rate would interact with climate change intensity to determine whether the site would become a carbon sink or source under projected future climate.

Yazbeck, Theresia [The Ohio State Univ., Columbus,↗

NASA NTRSDate not supplied

Evaluation of Spectral Band Adjustment Factors for Cross-Calibration of Visible Imagers

The CERES EBAF dataset provides TOA SW and LW fluxes for long-term monitoring of the Earth’s energy balance and to validate climate models. The EBAF products, based on the Terra and Aqua CERES instrument observed radiances, rely on coincident measurements from the onboard MODIS imagers to determine cloud properties that are used in the angular distribution model scene selection required to convert the CERES observed radiances into flux values. Once the Terra and Aqua orbits start drifting outside of their 15-minute window, the CERES project will rely solely on the NOAA-20 CERES observations. A seamless transition of fluxes and clouds can only occur if the analogous MODIS and VIIRS channels are properly inter-calibrated. The visible band (0.65 µm) in MODIS (band 1) and VIIRS (M5 or I1) is critical for retrieving the cloud mask and optical depth. The spectral response functions (SRF) of these bands differ noticeably and will require scene dependent spectral band adjustment factors (SBAF) for proper radiometric scaling between them. Fortunately, the VIIRS I1 and M5 bands are calibrated using the same solar diffuser as a reference, which implies that band reflectance differences must be due to the spectral disparity. The coincident I1 and M5 TOA reflectance measurements provide the optimal opportunity to validate SBAFs over many surface and cloud conditions. The CERES project maintains SCIAMACHY, GOME-2, Hyperion, and radiative transfer model-based scene-stratified hyper-spectral reflectance measurements that can be convolved with sensor pair SRFs to compute the corresponding SBAF. This study will evaluate the SCIAMACHY, GOME-2, Hyperion, and RTM based SBAFs over tropical ocean targets used in SNO inter-calibration of MODIS and VIIRS, including clear-sky ocean, deep convective clouds (DCC), and liquid cloud targets in terms of their applicability to absolute intercomparison of visible imagers. The large SCIAMACHY and GOME-2 footprints and the lack of Hyperion cloudy scenes will impact the resulting SBAFs and necessitates the need for future CLARREO hyper-spectral reflectances to decrease SBAF uncertainties Preliminary results indicate that the SCIAMACHY and GOME-2 based SBAFs for the VIIRS I1 and M5 band pairs may differ by 1.5% for some ATO scene types. Because most of the modern GEOs visible band SRFs encompass the VIIRS I1 band SRF, these evaluations are critical to ensure that the MODIS, VIIRS, and GEO clouds and fluxes are consistent. SBAFs for Libya-4, Dome-C and other Earth invariant target will also be evaluated.

D. R. Doelling↗

DOE OSTI2025

Fouling behavior of zwitterionic membranes compared to polyamide membranes

Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.

Cross-linked polyamide↗

NASA NTRS2014

Asteroid Crewed Segment Mission Lean Development

The next generation of human spaceflight missions presents numerous challenges to designers that must be addressed to produce a feasible concept. The specific challenges of designing an exploration mission utilizing the Space Launch System and the Orion spacecraft to carry astronauts beyond earth orbit to explore an asteroid stored in a distant retrograde orbit around the moon will be addressed. Mission designers must carefully balance competing constraints including cost, schedule, risk, and numerous spacecraft performance metrics including launch mass, nominal landed mass, abort landed mass, mission duration, consumable limits and many others. The Asteroid Redirect Crewed Mission will be described along with results from the concurrent mission design trades that led to its formulation. While the trades presented are specific to this mission, the integrated process is applicable to any potential future mission. The following trades were critical in the mission formulation and will be described in detail: 1) crew size, 2) mission duration, 3) trajectory design, 4) docking vs grapple, 5) extravehicular activity tasks, 6) launch mass and integrated vehicle performance, 7) contingency performance, 8) crew consumables including food, clothing, oxygen, nitrogen and water, and 9) mission risk. The additional Orion functionality required to perform the Asteroid Redirect Crewed Mission and how it is incorporated while minimizing cost, schedule and mass impacts will be identified. Existing investments in the NASA technology portfolio were leveraged to provide the added functionality that will be beneficial to future exploration missions. Mission kits are utilized to augment Orion with the necessary functionality without introducing costly new requirements to the mature Orion spacecraft design effort. The Asteroid Redirect Crewed Mission provides an exciting early mission for the Orion and SLS while providing a stepping stone to even more ambitious missions in the future.

Gard, Joe↗

DOE OSTI2024

Predicting Thermochemical Equilibria with Interacting Defects: Sr 1 − x Ce x Mn O 3 − δ Alloys for Water Splitting

Solar thermochemical hydrogen is one of the few potential routes towards direct fuel production from renewable energy sources, but the thermodynamic boundary conditions for efficient and economic energy conversion are challenging. Success or failure of a given oxide working material depends on the subtle balance between enthalpy and entropy contributions in the redox processes. Developing a mechanistic understanding of the behavior of materials on the basis of atomistic models and first-principles calculations is an important part of advancing the technology. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox-active defects start to interact with each other, thereby impeding the formation of additional defects. This problem is of more general importance to applications that rely on high levels of off-stoichiometry or doping, including, for example, batteries, thermoelectrics, and ceramic fuel cells. To account for such repulsive defect interactions, we introduce a statistical mechanics approach, defining an expression for the free energy of defect interaction based on limited sampling of defect configurations in density functional theory supercell calculations. The parameterization of this energy contribution as a function of defect concentration and temperature allows on-the-fly simulation of thermochemical equilibria. The approach consistently incorporates finite temperature effects by including the leading contributions to the temperature-dependent free energy for the case at hand, i.e., the ideal gas and configurational enthalpies and entropies. We demonstrate the capability and utility of the approach by simulating the water splitting redox processes for Sr 1 − x Ce x Mn O 3 − δ alloys. Published by the American Physical Society 2024

08 HYDROGEN↗

DOE OSTI2022

Combining GWAS and population genomic analyses to characterize coevolution in a legume‐rhizobia symbiosis

Abstract The mutualism between legumes and rhizobia is clearly the product of past coevolution. However, the nature of ongoing evolution between these partners is less clear. To characterize the nature of recent coevolution between legumes and rhizobia, we used population genomic analysis to characterize selection on functionally annotated symbiosis genes as well as on symbiosis gene candidates identified through a two‐species association analysis. For the association analysis, we inoculated each of 202 accessions of the legume host Medicago truncatula with a community of 88 Sinorhizobia (Ensifer) meliloti strains. Multistrain inoculation, which better reflects the ecological reality of rhizobial selection in nature than single‐strain inoculation, allows strains to compete for nodulation opportunities and host resources and for hosts to preferentially form nodules and provide resources to some strains. We found extensive host by symbiont, that is, genotype‐by‐genotype, effects on rhizobial fitness and some annotated rhizobial genes bear signatures of recent positive selection. However, neither genes responsible for this variation nor annotated host symbiosis genes are enriched for signatures of either positive or balancing selection. This result suggests that stabilizing selection dominates selection acting on symbiotic traits and that variation in these traits is under mutation‐selection balance. Consistent with the lack of positive selection acting on host genes, we found that among‐host variation in growth was similar whether plants were grown with rhizobia or N‐fertilizer, suggesting that the symbiosis may not be a major driver of variation in plant growth in multistrain contexts.

59 BASIC BIOLOGICAL SCIENCES↗