Search NASA⌕ Search

SEARCH · Search NASA

Results for “root development”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 937 records · Page 52

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction

Oxygen reduction reaction (ORR) is one of the most important electrochemical reactions. Starting from a common reaction intermediate *–O–OH, the ORR splits into two pathways, either producing hydrogen peroxide (H 2 O 2 ) by breaking the *–O bond or leading to water formation by breaking the O–OH bond. However, it is puzzling why many catalysts, despite the strong thermodynamic preference for the O–OH breaking, exhibit high selectivity for hydrogen peroxide. Moreover, the selectivity is dependent on the potential and pH, which remain not understood. Here, for this work, we develop an advanced first-principles model for effective calculation of the electrochemical reaction kinetics at the solid–water interface, which were not accessible by conventional models. Using this model to study representative catalysts for H 2 O 2 production, we find that breaking the O–OH bond can have a higher energy barrier than breaking *–O, due to the rigidity of the O–OH bond. Importantly, we reveal that the selectivity dependence on potential and pH is rooted into the proton affinity to the former/later O in *–O–OH. For single cobalt atom catalyst, decreasing potential promotes proton adsorption to the former O, thereby increasing the H 2 O 2 selectivity. In contrast, for the carbon catalyst, the proton prefers the latter O, resulting in a lower H 2 O 2 selectivity in acid condition. These findings explain the experiments and highlight the kinetic origins of the selectivity. Our work improves the understanding of ORR by uncovering the proton affinity as a new factor and provides a new model to effectively simulate the atomic-level kinetics of heterogeneous electrochemistry.

08 HYDROGEN↗

Thermal-Hydraulics Modeling and Simulations of Hot Pool Using the SAS-CFD Coupled Code

The main goal of this activity is to test the dynamic coupling of the SAS4A/SASSYS-1 (SAS) and CFD models, using a recently patched version of the SAS code intended to address an undocumented limitation that hindered the Versatile Test Reactor (VTR) simulation efforts in FY21. As described in previous VTR calculation reports, the undocumented limitation in SAS v5.4 does not allow the user to activate the CFD coupling option during restart calculations. Since the analysts were unaware of this limitation, prior SAS-CFD simulation results for the protected station blackout (PSBO) transient were erroneous. Root-cause analysis was performed to determine the cause of this undocumented limitation in SAS v5.4, the SAS software was updated in a new patch, and the SAS-CFD simulations were repeated with this patched software. The results of the SAS-CFD simulations documented in this report show that the software patch does address the cited issue, and that the patched software indeed supports the activation of the CFD coupling model in restart calculations. The SAS development team will determine the schedule for implementing the patch in an official software release. This report documents updated SAS-CFD simulations of the PSBO transient response in the VTR. The hot pool is modeled with the CFD code STAR-CCM+, which is coupled at the flow boundaries to the SAS model of the primary heat transport system. SAS computes the mass flow rate and temperature at each core subassembly outlet, the thermal insulation cavity bypass, and the IHX inlet windows. CFD in turn computes the absolute pressure and temperature at each of these boundaries. The SAS code will ignore the temperature data at flow boundaries where flow is directed into the hot pool, i.e., at the core subassembly outlets unless flow reversal occurs. Similarly, CFD will ignore temperature data at boundaries where the flow is directed out of the hot pool, i.e., at the IHX inlets except under flow reversal. The focus of this work is to ensure that the SAS software patch addresses the undocumented limitation described in prior VTR calculation reports, rather than the accurate assessment of thermal stratification in the VTR during protected transients. This motivates the development of a new, simplified CFD model with a coarser mesh to accelerate the testing process. The updated model, and simplifying assumptions, are documented in this report. In future work, the thermal stratification assessment should be performed in more detail. The simplified CFD model can be improved by performing grid convergence studies sensitivity studies of turbulence parameters (e.g., Prandtl number, turbulence production and dissipation parameters) on temperature distributions and thermal stratification.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Influence of particle size on NIR spectroscopic characterization of sorghum biomass for the biofuel industry

NIR spectroscopy is a rapid and accurate green technology for high-throughput biomass characterization, including sorghum (Sorghum bicolor), a promising energy crop for the biofuel industry. This study assessed the influence of particle size on NIR spectroscopic analysis (wavelength range: 867–2535 nm) of sorghum biomass composition. Grown under field conditions, a total of 113 types of genetically diverse sorghum accessions were dried, ground, and sieved (<250, 250–600, 600–850, and > 850 µm particle size) for developing partial least square regression (PLSR) prediction models for moisture, ash, extractive, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin (ASL + AIL). Overall, smaller particle sizes provided better model performance, while no single particle size provided the best performance for all the selected components. With only 9 selected bands and 4 latent variables (LVs), the best PLSR model was obtained for moisture with particle size of 600–850 µm with the square root of the coefficient of determination (R) of 0.85, the ratio of prediction to deviation (RPD) of 2.2, and the root mean square error (RMSE) of 0.46 % in external validation. Similar model performances were also obtained for ash, extractive, glucan, and xylan. This study showed that size reduction could effectively improve NIR spectroscopic analysis for lipid-producing sorghum biomass for the biofuel industry.

09 BIOMASS FUELS↗

Rossby wave radiation by an eddy on a beta-plane: Experiments with laboratory altimetry

Results from the laboratory experiments on the evolution of vortices (eddies) generated in a rotating tank with topographic β-effect are presented. The focus of the experiments is on the far-field flow which contains Rossby waves emitted by travelling vortices. The surface elevation and velocity fields are measured by the altimetric imaging velocimetry. The experiments are supplemented by shallow water numerical simulations as well as a linear theory which describes the Rossby wave radiation by travelling vortices. The cyclonic vortices observed in the experiments travel to the northwest and continuously radiate Rossby waves. Measurements show that initially axisymmetric vortices develop a dipolar component which enables them to perform translational motion. A pattern of alternating zonal jets to the west of the vortex is created by Rossby waves with approximately zonal crests. Energy spectra of the flows in the wavenumber space indicate that a wavenumber similar to that introduced by Rhines for turbulent flows on the β-plane can be introduced here. The wavenumber is based on the translational speed of a vortex rather than on the root-mean-square velocity of a turbulent flow. The comparison between the experiments and numerical simulations demonstrates that evolving vortices also emit inertial waves. While these essentially three-dimensional non-hydrostatic waves can be observed in the altimetric data, they are not accounted for in the shallow water simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi-mode ionization instability induced striations in RF driven He/H 2 O atmospheric pressure plasma (APP) discharges

Previously [E. Kawamura et al., Plasma Sources Sci. Technol. 25, 054009 (2016) and E. Kawamura et al., J. Phys. D: Appl. Phys. 50, 145204 (2017)], one dimensional (1D) particle-in-cell (PIC) simulations of 1 to 4mm gap, He/2%H 2 O atmospheric pressure plasma discharges showed an ionization instability resulting in bulk striations. Assuming that the ionization rate coefficient K iz is related to the root mean square electric field E by K iz &prop; E q , a striation theory showed that q<0 is a necessary condition for the instability. A local calculation yielded q>0, implying that nonlocal electron kinetics are required for the instability. Wider gaps can fit in a wider range of wavelengths, resulting in multi-mode striations. Previously, we assumed a single mean q value for each discharge, and did not calculate q for each mode separately. Here, we develop a wavelength resolved global striation model and apply it to 1D PIC simulations of 4mm gap discharges with input currents J rf = 0.04 to 0.30A/cm 2 . We first examine a base case at 0.23A/cm 2 and observe a mixture of unstable modes within a window of wavelengths λ. At shorter λ, the modes are suppressed by diffusion. At longer λ, we observe a transition to locality in which q becomes less negative with increasing λ, approaching its local positive value and stabilizing the modes. The window of unstable modes shifts to shorter λ with increasing J rf , causing the modes to be suppressed by diffusion at higher J rf . At lower J rf , the decrease in bulk plasma density with decreasing J rf suppresses the striations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-G-JeP1-02: A New Intra-Fractional Prostate Motion Tracking Method in Volumetric Modulated Arc Therapy (VMAT) Via 2D/3D Registration

Purpose: Intra-fractional prostate motion leads uncertainty on delivered dose in radiotherapy and may cause significant dose deviation from the planned dose distribution. This is especially a concern in scenarios with a high dose per fraction and hence a long delivery time, e.g. stereotactic body radiotherapy. Knowledge about intra-fractional prostate motion is valuable to address this problem, e.g. by reconstructing delivered dose and performing adaptation. This study proposes a new approach to determine intra-fractional prostate motion in VMAT via 2D/3D maker registration. Methods: At our institution, each patient has three markers implanted in the prostate. During treatment delivery, kV triggered images were taken every three seconds to acquire 2D projection of 3D anatomy at the direction orthogonal to the therapeutic beam. Projected marker locations were identified on each projection image using template matching with geometric constraints. 3D prostate translation and rotation for each triggered image were obtained by solving an optimization problem, such that the calculated marker locations match the measured ones. Inter-image motion smoothness was employed as a constraint. We tested this method in simulation studies with five realistic prostate motion trajectories acquired via Calypso and in real phantom experiments. Results: For the simulation case, the motion range for these patients was 0.5∼6.0 mm. Root mean square (RMS) error of calculated motion along left-right (LR), anterior-posterior (AP) and cranial-caudal (CC) directions were 0.26mm, 0.36mm, and 0.016mm, respectively. The motion range in the phantom study along LR, AP, and CC directions were 15mm, 20mm and 10mm. The mean RMS errors along these directions were 1.99mm, 1.37mm and 0.22mm. Conclusion: A new prostate motion tracking algorithm based on kV triggered images has been developed and validated. Clinically acceptable accuracy has been achieved.

60 APPLIED LIFE SCIENCES↗

Data for Influence of Particle Size on NIR Spectroscopic Characterization of Sorghum Biomass for the Biofuel Industry

NIR spectroscopy is a rapid and accurate green technology for high-throughput biomass characterization, including sorghum ( Sorghum bicolor ), a promising energy crop for the biofuel industry. This study assessed the influence of particle size on NIR spectroscopic analysis (wavelength range: 867–2535 nm) of sorghum biomass composition. Grown under field conditions, a total of 113 types of genetically diverse sorghum accessions were dried, ground, and sieved (<250, 250–600, 600–850, and > 850 µm particle size) for developing partial least square regression (PLSR) prediction models for moisture, ash, extractive, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin (ASL + AIL). Overall, smaller particle sizes provided better model performance, while no single particle size provided the best performance for all the selected components. With only 9 selected bands and 4 latent variables (LVs), the best PLSR model was obtained for moisture with particle size of 600–850 µm with the square root of the coefficient of determination (R) of 0.85, the ratio of prediction to deviation (RPD) of 2.2, and the root mean square error (RMSE) of 0.46 % in external validation. Similar model performances were also obtained for ash, extractive, glucan, and xylan. This study showed that size reduction could effectively improve NIR spectroscopic analysis for lipid-producing sorghum biomass for the biofuel industry.

Biomass Analytics↗

Gamma Spectrometry Code Rodeo for Uranium Enrichment—FY 2021 Report

In FY22, the participating Department of Energy (DOE) laboratories continued the work on the project “Gamma Spectrometry Code Rodeo for Uranium Enrichment”. Oak Ridge National Laboratory (ORNL) and Lawrence Livermore National Laboratory (LLNL) continued their efforts to acquire spectra using uranium sources. A collimator (with side and back shields) was custom designed and constructed at ORNL. Spectra were acquired at ORNL using the uranium enrichment standards supplied by New Brunswick Laboratory (NBL) and the collimated M400 detector. Spectra were also acquired using steel absorbers of different thickness placed between the source and the collimated M400 detector. The plan was to ship the collimator to LLNL so that spectra could be acquired using the LLNL detector in collimated geometries. This activity was suspended since problems were noticed with the performance of the LLNL M400 detector. Also, it was brought to light to the project team that some of the aspects of the M400 detector had been updated by the vendor H3D in response to requests by the IAEA. In February 2021, the ORNL and LLNL M400 detectors were returned to the H3D factory in order to resolve the problems with the LLNL detector and to update ORNL and LLNL detectors to the same configuration as the M400 supplied to the IAEA. H3D repaired the LLNL M400 and performed the IAEA updates on both the ORNL and LLNL detectors. ORNL and LLNL received the detectors in April 2021. Data acquisition was continued using the upgraded detectors. ORNL re-collected the spectra using point sources and the NBL standards in uncollimated and collimated geometries. The collimator was shipped from ORNL to LLNL. Spectra were acquired at LLNL through Q4 of FY22. When the ORNL spectra were examined closely, it became apparent that there were spurious artifacts present in some of the spectra. This rendered suspect the ORNL spectra collected in June/July 2021 time frame. ORNL contacted H3D and per H3D’s advice, the M400 detector was returned to H3D for repairs in mid-August 2021. H3D diagnosed the problem and established that the root cause was the extra tight packaging that created a strain on the CZT crystals, causing one of them to break down. The repaired M400 was returned to ORNL in early September 2021. ORNL re-started data acquisition for the third time. Data was continued to be acquired at ORNL and LLNL through September 2021. The ORNL and LLNL data will be shared with the principal investigators from the analyzing laboratories. The GADRAS code and FRAM have been developed to have the capability to analyze the M400 spectra. Good quality spectra from FY21 have been analyzed using modified versions of GADRAS and FRAM. The spectra have also been analyzed using the GEM code. The analysis results from GADRAS, FRAM and GEM codes are presented and discussed in this report. Some preliminary results from FRAM and GEM analysis were presented in February 2021 at the U-Pu Isotopics Workshop sponsored by the IAEA. CZTU code is being modified to analyze M400 spectra. Data collection, code development and analysis will be continued in FY22 as per the FY22 Project Work Plan (PWP).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development of observation-based global multilayer soil moisture products for 1970 to 2016

Abstract. Soil moisture (SM) datasets are critical to understanding the global water, energy, and biogeochemical cycles and benefit extensive societal applications. However, individual sources of SM data (e.g., in situ and satellite observations, reanalysis, offline land surface model simulations, Earth system model – ESM – simulations) have source-specific limitations and biases related to the spatiotemporal continuity, resolutions, and modeling and retrieval assumptions. Here, we developed seven global, gap-free, long-term (1970–2016), multilayer (0–10, 10–30, 30–50, and 50–100 cm) SM products at monthly 0.5∘ resolution (available at https://doi.org/10.6084/m9.figshare.13661312.v1; Wang and Mao, 2021) by synthesizing a wide range of SM datasets using three statistical methods (unweighted averaging, optimal linear combination, and emergent constraint). The merged products outperformed their source datasets when evaluated with in situ observations (mean bias from −0.044 to 0.033 m3 m−3, root mean square errors from 0.076 to 0.104 m3 m−3, Pearson correlations from 0.35 to 0.67) and multiple gridded datasets that did not enter merging because of insufficient spatial, temporal, or soil layer coverage. Three of the new SM products, which were produced by applying any of the three merging methods to the source datasets excluding the ESMs, had lower bias and root mean square errors and higher correlations than the ESM-dependent merged products. The ESM-independent products also showed a better ability to capture historical large-scale drought events than the ESM-dependent products. The merged products generally showed reasonable temporal homogeneity and physically plausible global sensitivities to observed meteorological factors, except that the ESM-dependent products underestimated the low-frequency temporal variability in SM and overestimated the high-frequency variability for the 50–100 cm depth. Based on these evaluation results, the three ESM-independent products were finally recommended for future applications because of their better performances than the ESM-dependent ones. Despite uncertainties in the raw SM datasets and fusion methods, these hybrid products create added value over existing SM datasets because of the performance improvement and harmonized spatial, temporal, and vertical coverages, and they provide a new foundation for scientific investigation and resource management.

54 ENVIRONMENTAL SCIENCES↗

A flexible and differentiable coil proxy for stellarator equilibrium optimization

Balancing plasma performance and coil cost is a significant challenge when designing a stellarator power plant. Most current stellarator designs are produced through two-stage optimization: stage-1 for the equilibrium and stage-2 for a coil design that reproduces its magnetic configuration. Because few proxies connect both stages, two-stage optimization can produce plasmas that have high-quality physical properties but overly complex coils. In recent years, single-stage optimization has increasingly been used to optimize the plasma and coils simultaneously in order to improve the plasma–coil balance. However, all existing single-stage tools are specialized for filament coils, cannot model coil systems containing permanent magnets or dipole arrays, and continue to be challenged by numerical problems. The quasi-single-stage optimization finds a middle ground by integrating a coil optimization subproblem into stage-1 optimization. We present a flexible, differentiable coil complexity proxy based on the newly developed QUADCOIL coil optimization code. QUADCOIL is fast and can target realistic coil metrics and constraints that are unavailable to codes with comparable speed. We demonstrate the effectiveness and flexibility of the QUADCOIL proxy by presenting two QSS optimization studies. The first study produces a permanent magnet solution for the MUSE stellarator with 34% fewer magnets than previous solutions. The second study produces a coil solution for the ARIES-CS stellarator with 30% reductions in both peak and root-mean-square force.

Fu, Lanke [Princeton Plasma Physics Laboratory (PP↗

Investigation of the structure of light exotic nuclei by proton elastic scattering in inverse kinematics

In order to study the spatial structure of exotic nuclei, it was proposed at the Petersburg Nuclear Physics Institute (PNPI) to measure the differential cross section for small-angle proton elastic scattering in inverse kinematics. Several experiments in beams of 0.7-GeV/nucleon exotic nuclei were performed at the heavy-ion accelerator facility of GSI (Gesellschaft für Schwerionenforschung, Darmstadt, Germany) by using the IKAR ionization spectrometer developed at PNPI. The IKAR ionization chamber filled with hydrogen at a pressure of 10 bar served simultaneously as a target and as a recoil-proton detector, which measured the recoil-proton energy. The beam-particle scattering angle was also measured. The results obtained for the cross sections in question were analyzed on the basis of the Glauber-Sitenko theory using phenomenological nuclear-density distributions with two free parameters. Nuclear-matter distributions and root-mean-square radii were found for the nuclei under investigation. The size of the halo in the {sup 6}He, {sup 8}He, {sup 11}Li, and {sup 14}Be nuclei was determined among other things. Information about neutron distributions in nuclei was deduced by combining the data obtained here with the known values of the radii of proton distributions. A sizable neutron skin was revealed in the {sup 8}Li, {sup 9}Li, and {sup 12}Be nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Photolysis rates in correlated overlapping cloud fields: Cloud-J 7.3c

A new approach for modeling photolysis rates ( J values) in atmospheres with fractional cloud cover has been developed and is implemented as Cloud-J – a multi-scattering eight-stream radiative transfer model for solar radiation based on Fast-J. Using observations of the vertical correlation of cloud layers, Cloud-J 7.3c provides a practical and accurate method for modeling atmospheric chemistry. The combination of the new maximum-correlated cloud groups with the integration over all cloud combinations by four quadrature atmospheres produces mean J values in an atmospheric column with root mean square (rms) errors of 4 % or less compared with 10–20 % errors using simpler approximations. Cloud-J is practical for chemistry–climate models, requiring only an average of 2.8 Fast-J calls per atmosphere vs. hundreds of calls with the correlated cloud groups, or 1 call with the simplest cloud approximations. Another improvement in modeling J values, the treatment of volatile organic compounds with pressure-dependent cross sections, is also incorporated into Cloud-J.

54 ENVIRONMENTAL SCIENCES↗

Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations

The performance promise of machine learning surrogates of molecular dynamics simulations of soft materials is significant but generally comes at the cost of acquiring large training datasets to learn the complex relationships between input soft material attributes and output properties. Under the constraint of limited high-performance computing resources, optimizing the size of the training datasets becomes paramount. Using an artificial neural network based surrogate for molecular dynamics simulations of confined electrolytes, we explore the tradeoff between surrogate accuracy and computational gains. Accuracy is assessed by computing the root-mean-square errors between the surrogate predictions and the ground truth results obtained via molecular dynamics simulations. The computational performance is judged by evaluating the speedup which incorporates the training dataset creation time. Improvement in accuracy occurs with a loss of speedup, which scales as the inverse of the training dataset size. Furthermore, the link between surrogate generalizability and the accuracy-speedup tradeoff is assessed by examining the errors incurred in surrogate predictions on unseen, interpolated input variables and developing a net speedup metric to capture the associated gains.

Anions↗

Occupant Behavior XML Schema

This software implements the DNAS framework into an XML (eXtensible Markup Language) schema, titled "occupant behavior XML" (obXML). The obXML schema is used for the practical implementation of the DNAS framework into building simulation tools. The topology of the DNAS framework implemented in the obXML schema has a main root element OccupantBehavior, linking three main elements representing Buildings, Occupants and Behaviors. Using the schema structure, the actions of turning on an air conditioner and closing blinds provide two examples of how the schema standardizes these actions using XML. The obXML schema has inherent flexibility to represent numerous, diverse and complex types of occupant behaviors in buildings, and it can also be expanded to encompass new types of behaviors. The implementation of DNAS framework into the obXML schema will facilitate the development of occupant information modeling by providing interoperability between occupant behavior models and building energy modeling programs.

Hong, Tianzhen↗

A tissue‐resolved, network‐based transcriptomic framework for abiotic stress responses in sorghum

Developing climate‐resilient crops requires a detailed understanding of stress‐induced gene expression dynamics, as maladaptive responses can compromise their productivity and survival. Sorghum, a globally important cereal with exceptional tolerance to multiple abiotic stresses, provides a powerful system for investigating these dynamics. However, how stress type, tissue specificity, and temporal progression jointly shape transcriptomic responses in crops remains poorly understood. Here, we present a comparative, time‐resolved transcriptomic atlas of sorghum responses to drought, heat, and salinity stress across shoot and root tissues. Integrative analyses revealed that tissue specificity is the dominant determinant of abiotic stress‐induced gene reprogramming across all three stresses. Building on these global comparisons, we focused on heat stress, as it elicited the most coherent and pronounced transcriptional and regulatory responses, enabling deeper network‐level interrogation. Co‐expression network analysis identified tissue‐specific modules enriched for phytohormone‐responsive genes, while gene regulatory network (GRN) mapping and cistrome analyses uncovered transcription factors (TFs) controlling key hub genes within these modules. Together, this study provides a foundational transcriptomic and network‐based resource for dissecting the regulatory architecture of abiotic stress responses in sorghum and offers prioritized candidates for future functional validation and engineering of climate‐resilient crops.

abiotic stress↗

Informative Path Planning for Mapping Radiation

This project involves making measurements of contaminated areas using portable radiation detectors and small robots. Tasks involve operating detectors and small robots, combining data acquisition for the two systems, and automating the systems. The end result is a radiation map of contamination areas. Localization of radioactive sources and mapping of contamination distribution is essential when responding to emergencies, or when dealing with cleanup efforts. Radiation maps are used for situational awareness and for establishing a safe perimeter. However, it may be hazardous or impossible for humans to safely enter the site and survey the area. Informative Path Planning (IPP) is used to design a path for a robotic sensor platform to gather the most information about the radiation distribution while operating under the set of constraints given by the dynamics of the robot and other requirements such as minimizing the overall mission time. The key challenge for IPP is the tight coupling in multiple layers of decisions: Selection of locations to visit; Allocation of sensors to those locations; Processing of information gathered. Given a robot equipped with a basic gamma detector and Lidar sensor, how can we efficiently explore an unknown environment in such a way that we can satisfy the robot's constraints while simultaneously maximizing the accuracy of the map and minimizing the total runtime? This work presents a systematic procedure for IPP and environmental mapping that: Selects the best locations at which to sample; Finds the best path for robots; Estimates the measurement value at unknown locations using a Gaussian Process regression framework. Given a set of points where radiation measurements were taken, we are utilizing a Gaussian Process Regression with a Matern kernel to reconstruct the shape of the underlying ground truth. Mapping is done via the Robot Operating System's OpenSlam Gmapping package, which creates a 2D occupancy grid map. Simulated trials were run with a radiation source placed at random locations, and allowing the robot to select and move towards 20 samples at separate locations, as well as sampling along the path while moving. The simulated sensor model assumed an efficiency of 0.3, collection time of 1 second. Various weighting schemes were tested and compared. Quantitative evaluations often favored exploitation-heavy weighting schemes where μ was emphasized, with the Root Mean Squared Error (RMSE) quickly tending towards 2, whereas qualitative comparisons would favor exploration-biased schemes with greater weight on σ. The difference comes from operators often favoring knowing the general location of a source, rather than the exact properties of a source. Weighting of the path-length π often reduced the quality of the regression as less exploration occurred, however this may be deemed a worthwhile trade-off under certain circumstances, such as with sensitive robots. Successfully developed a methodology for informative path-planning for a robot to efficiently gather information and create a map of radiation. In the future, we would like to focus on: Hardware trials with integration of the robot platform and the IPP software; More refined sensor and environmental modeling; Multiple robot platforms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of a TSR-based method for understanding structural relationships of cofactors and local environments in photosystem I

All chemical forms of energy and oxygen on Earth are generated via photosynthesis where light energy is converted into redox energy by two photosystems (PS I and PS II). There is an increasing number of PS I 3D structures deposited in the Protein Data Bank (PDB). The Triangular Spatial Relationship (TSR)-based algorithm converts 3D structures into integers (TSR keys). A comprehensive study was conducted, by taking advantage of the PS I 3D structures and the TSR-based algorithm, to answer three questions: (i) Are electron cofactors including P700, A -1 and A 0 , which are chemically identical chlorophylls, structurally different? (ii) There are two electron transfer chains (A and B branches) in PS I. Are the cofactors on both branches structurally different? (iii) Are the amino acids in cofactor binding sites structurally different from those not in cofactor binding sites? The key contributions and important findings include: (i) a novel TSR-based method for representing 3D structures of pigments as well as for quantifying pigment structures was developed; (ii) the results revealed that the redox cofactor, P700, are structurally conserved and different from other redox factors. Similar situations were also observed for both A -1 and A 0 ; (iii) the results demonstrated structural differences between A and B branches for the redox cofactors P700, A -1 , A 0 and A 1 as well as their cofactor binding sites; (iv) the tryptophan residues close to A 0 and A 1 are structurally conserved; (v) The TSR-based method outperforms the Root Mean Square Deviation (RMSD) and the Ultrafast Shape Recognition (USR) methods. The structural analyses of redox cofactors and their binding sites provide a foundation for understanding the unique chemical and physical properties of each redox cofactor in PS I, which are essential for modulating the rate and direction of energy and electron transfers.

59 BASIC BIOLOGICAL SCIENCES↗