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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.

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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Polyubiquitin ligand-induced phase transitions are optimized by spacing between ubiquitin units

Biomolecular condensates form via multivalent interactions among key macromolecules and are regulated through ligand binding and/or posttranslational modifications. One such modification is ubiquitination, the covalent addition of ubiquitin (Ub) or polyubiquitin chains to target macromolecules. Specific interactions between polyubiquitin chains and partner proteins, including hHR23B, NEMO, and UBQLN2, regulate condensate assembly or disassembly. Here, we used a library of designed polyubiquitin hubs and UBQLN2 as model systems for determining the driving forces of ligand-mediated phase transitions. Perturbations to either the UBQLN2-binding surface of Ub or the spacing between Ub units reduce the ability of hubs to modulate UBQLN2 phase behavior. By developing an analytical model based on polyphasic linkage principles that accurately described the effects of different hubs on UBQLN2 phase separation, we determined that introduction of Ub to UBQLN2 condensates incurs a significant inclusion energetic penalty. This penalty antagonizes the ability of polyUb hubs to scaffold multiple UBQLN2 molecules and cooperatively amplify phase separation. The extent to which polyubiquitin hubs promote UBQLN2 phase separation is encoded in the spacings between Ub units. This spacing is modulated by chains of different linkages and designed chains of different architectures, thus illustrating how the ubiquitin code regulates functionality via the emergent properties of the condensate. The spacing in naturally occurring linear polyubiquitin chains is already optimized to promote phase separation with UBQLN2. We expect our findings to extend to other condensates, emphasizing the importance of ligand properties, including concentration, valency, affinity, and spacing between binding sites in studies and designs of condensates.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Heat Exchanger Design for Waste Heat Recovery using Additive Manufacturing

With anticipated increases in global energy use and their associated emissions, there are many efforts to improve the emissions and efficiency of many industrial processes through waste heat recovery (WHR). To maximize improvements, the heat exchangers in WHR power cycles must be designed and optimized for a given heat source. Meanwhile, additive manufacturing (AM) is a single part manufacturing technique that provides the opportunity to develop unique and complex heat exchanger designs. Consequently, this work centers on the modeling, design, optimization, and testing of AM shell and tube heat exchangers for WHR. Specifically, a modified one-dimensional (1+1-D) and three-dimensional (3-D) heat exchanger models were developed and validated, with the 1+1-D model serving as the basis for design optimization. After modifications to the design to allow for AM, heat exchanger geometry optimizations were completed, targeting increased effectiveness across a range of physical parameters. Of the designs considered, nine were additively manufactured using Ti5553, and then tested using an external heat source and working fluid. Experimentally, the nineteen-tube, zero-baffle heat exchanger displayed the best overall performance, with the effects of dimensional accuracy, surface roughness, and baffles in the other designs also indicated. Next, the experimental results were used as inputs for the 1+1-D model. Although the original model was able to predict fluid outlet temperatures within 5% differences, larger variations in the heat exchanger performance parameters, temperature differences, and pressure drop necessitated optimizing the pressure drop and heat transfer calculations within the model. Thus, the resulting improved model was able to predict the heat transfer rates, heat source temperature difference, and effectiveness within 15% differences, while showing improvements in the pressure drops and working fluid temperature differences. The improved model serves as the foundation for future work to improve the design and performance of AM heat exchangers.

Spickler, Bailey Ann↗
DOE OSTI2023

Grass xylan structural variation suggests functional specialization and distinctive interaction with cellulose and lignin

SUMMARY Xylan is the most abundant non‐cellulosic polysaccharide in grass cell walls, and it has important structural roles. The name glucuronoarabinoxylan (GAX) is used to describe this variable hemicellulose. It has a linear backbone of β‐1,4‐xylose (Xyl) residues that may be substituted with α‐1,2‐linked (4‐ O ‐methyl)‐glucuronic acid (GlcA), α‐1,3‐linked arabinofuranose (Ara f ), and sometimes acetylation at the O ‐2 and/or O ‐3 positions. The role of these substitutions remains unclear, although there is increasing evidence that they affect the way xylan interacts with other cell wall components, particularly cellulose and lignin. Here, we used substitution‐dependent endo‐xylanase enzymes to investigate the variability of xylan substitution in grass culm cell walls. We show that there are at least three different types of xylan: (i) an arabinoxylan with evenly distributed Ara f substitutions without GlcA (AXe); (ii) a glucuronoarabinoxylan with clustered GlcA modifications (GAXc); and (iii) a highly substituted glucuronoarabinoxylan (hsGAX). Immunolocalization of AXe and GAXc in Brachypodium distachyon culms revealed that these xylan types are not restricted to a few cell types but are instead widely detected in Brachypodium cell walls. We hypothesize that there are functionally specialized xylan types within the grass cell wall. The even substitutions of AXe may permit folding and binding on the surface of cellulose fibrils, whereas the more complex substitutions of the other xylans may support a role in the matrix and interaction with other cell wall components.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

HarDWR - Raw Water Rights Records

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. In order to hold a water right in the western United States, an entity, (e.g., an individual, corporation, municipality, sovereign government, or non-profit) must register a physical document with the state's water regulatory agency. State water agencies each maintain their own database containing all registered water right documents within the state, along with relevant metadata such as the point of diversion and place of use of the water. All western U.S. states have digitized their individual water rights databases, along with the geospatial data describing the spatial units where water rights are managed. Each state maintains and provides their own water rights data in accordance with individual state regulations and standards. We collected water rights databases from 11 western United States states either by downloading them from publicly accessible web portals, or by contacting state water management representatives; detailed descriptions of where and when the data was collected is provided in the README.txt, as well as Lisk et al.(in review). This collection of data are those raw water rights. Each state formats their data differently, meaning that file types, field availability, and names vary from state to state. Note, the data provided here reflects the state of the water rights databases at the time we collected the data; updates have likely occurred in many states. Some pieces of information are common among all states. These are: priority date, volume or flow of water allowed by the right, stated water use of the right, and some means of identifying the geography and source of the water pertaining to the right - typically the coordinates of the Point of Diversion (PoD) of a waterbody or well. Arizona regulates water in a different way than the other 10 states. Outside of some relatively small critical agricultural areas called Active Management Areas (AMAs), Arizona does not maintain any water rights. However, the state does require registration of surface and groundwater pumping devices, which includes disclosing the mechanical specifics of the devices. We used these records as a proxy for water rights. Each state, and their respective water right authorities, have made their water right records available for non-commercial reference uses. In addition, the states make no guarantees as to the completeness, accuracy, or timeliness of their respective databases, let alone the modifications which we, the authors of this paper, have made to the collected records. None of the states should be held liable for using this data outside of its intended use. In addition, the following states have requested specifically worded disclaimers to be included with their data. Colorado: "The data made available here has been modified for use from its original source, which is the State of Colorado. THE STATE OF COLORADO MAKES NO REPRESENTATIONS OR WARRANTY AS TO THE COMPLETENESS, ACCURACY, TIMELINESS, OR CONTENT OF ANY DATA MADE AVAILABLE THROUGH THIS SITE. THE STATE OF COLORADO EXPRESSLY DISCLAIMS ALL WARRANTIES, WHETHER EXPRESS OR IMPLIED, INCLUDING ANY IMPLIED WARRANTIES OF MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE. The data is subject to change as modifications and updates are complete. It is understood that the information contained in the Web feed is being used at one's own risk." Montana: "The Montana State Library provides this product/service for informational purposes only. The Library did not produce it for, nor is it suitable for legal, engineering, or surveying purposes. Consumers of this information should review or consult the primary data and information sources to ascertain the viability of the information for their purposes. The Library provides these data in good faith but does not represent or warrant its accuracy, adequacy, or completeness. In no event shall the Library be liable for any incorrect results or analysis; any direct, indirect, special, or consequential damages to any party; or any lost profits arising out of or in connection with the use or the inability to use the data or the services provided. The Library makes these data and services available as a convenience to the public, and for no other purpose. The Library reserves the right to change or revise published data and/or services at any time." Oregon: "This product is for informational purposes and may not have been prepared for, or be suitable for legal, engineering, or surveying purposes. Users of this information should review or consult the primary data and information sources to ascertain the usability of the information." The available data is provided as a series of compressed files, which each containing the full data collected from each state. Some of the files have been renamed, to more easily know which state the data belongs to. The file renaming was also required as some files from different states had the same name. In other cases, the data for a state has been placed in a folder indicating which state it belongs to - as the state organized its data by selected subregions. Below is a brief description of the format of the collected data from each state. ArizonaRights_StatementOfClaimants: A folder containing a database of interconnected CSV files. The soc_erd.pdf file contains a visual flowchart of how the various files are connected, beginning with SOC_MAIN.csv in the center of the page. ArizonaRights_SurfaceWaterRightsData: A folder containing a database of a single Shapefile and 10 associated CSVs. SurfaceWater.pdf contains a visual flowchart of how the various files are connected, beginning with ADWR_SW_APPL_REGRY.csv. ArizonaRights_Well55Registry: A folder containing a database of a single Shapefile and 59 associated CSVs. Wells55.pdf contains a visual flowchart of how the various files are connected, beginning with WellRegistry.shp. CaliforniaRights_eWRIMS_directDatabase: A folder containing a collection of four "series" Microsoft Excel files, as either XLS or XLSX. The four "series": byCounty, byEntity (what type of legal entity holds the right), byUse (stated water use), and byWatershed, are various methods by which the California water rights are organized within the state's database. However, it was observed that by only collecting a single series, not all water rights were being provided. So, essentially, the majority of records within each "series" are copies of each other, with each "series" containing some unique records. ColoradoRights_NetAmounts: A folder containing 78 CSV files, with one file per Colorado Water District. IdahoRights_PointOfDiversion: A Shapefile containing the Points of Diversion for the entire state of Idaho. IdahoRights_PlaceOfUse: A Shapefile containing the Place of Use polygons for the entire state of Idaho. MontanaRights_WaterRights: A Geodatabase file containing the Points of Diversion and Places of Use for the entire state of Montana. The name of the Points of Diversion Feature Layer within the Geodatabase is "WRDIV", and the name of the Places of Use Feature Layer is "WRPOU". NevadaRights_POD_Sites: A Shapefile containing the Points of Diversion for the entire state of Nevada. NewMexicoRights_Points_of_Diversion: A Shapefile containing the Points of Diversion for the entire state of New Mexico. OregonRights_state_shp: A folder containing 36 Shapefiles and are split between "pod" (Point of Diversion) and "pou" (Place of Use) for each water management basin within Oregon. In other words, each basin has one "pod" file and one "pou" file. The "pod" files are point shapes, and the "pou" files are polygons. UtahRights_Points_of_Diversion: A Shapefile containing the Points of Diversion for the entire state of Utah. WashingtonRights_WaterDiversions_ECY_NHD: A Geodatabase file containing both the Points of Diversion for the entire state of Washington. The name of the Feature Layer within the Geodatabase is "WaterDiversions_ECY_NHD". WyomingRights: A folder containing four subdirectories, one for each Wyoming Water Division. Each Division directory includes a varying number of subdirectories for each Wyoming Water District. Each District folder contains two copies of the Point of Diversion records for that area, with one copying being in CSV and one copy in Microsoft Excel XLS format.

Lisk, Matthew↗
DOE OSTI2021

Numerical investigation of active control of tearing mode by magnetic coils and the role of Δ'

Magnetic feedback stabilization of the tearing mode (TM) is numerically investigated, utilizing the MARS-F code (Liu et al 2000 Phys. Plasmas 7 3681) for toroidal tokamak equilibria. With control coil configurations assumed in this study, magnetic feedback partially or fully stabilizes the TM, with either vanishing or finite equilibrium pressure. The best control is achieved by the combination of internal active coils and internal poloidal sensors. The internal and external tearing indices are evaluated for the close-loop system, based on the MARS-F computed mode eigenvalue and eigenfunction, respectively. In the absence of the favorable curvature effect, these two indices are real-valued and quantitatively agree well with each other. For the equilibrium with finite pressure gradient at the mode rational surface, the favorable average curvature effect becomes important and the close-loop tearing index also becomes complex-valued, partly due to interaction of the feedback system with the dissipative wall eddy current response. Isolating the inner layer and outer region response to magnetic feedback, with either proportional or proportional-derivative actions, allows to establish that feedback stabilization of the TM occurs mainly due to modification of the behavior of the external ideal solution, further confirming the analytic result reported in He et al 2021 Phys. Plasmas 28 012504.

Physics↗
DOE OSTI2021

Identifying the sources of uncertainty in climate model simulations of solar radiation modification with the G6sulfur and G6solar Geoengineering Model Intercomparison Project (GeoMIP) simulations

We present here results from the Geoengineering Model Intercomparison Project (GeoMIP) simulations for the experiments G6sulfur and G6solar for six Earth system models participating in the Climate Model Intercomparison Project (CMIP) Phase 6. The aim of the experiments is to reduce the warming that results from a high-tier emission scenario (Shared Socioeconomic Pathways SSP5-8.5) to that resulting from a medium-tier emission scenario (SSP2-4.5). These simulations aim to analyze the response of climate models to a reduction in incoming surface radiation as a means to reduce global surface temperatures, and they do so either by simulating a stratospheric sulfate aerosol layer or, in a more idealized way, through a uniform reduction in the solar constant in the model. We find that over the final two decades of this century there are considerable inter-model spreads in the needed injection amounts of sulfate (29 ± 9 Tg-SO 2 /yr between 2081 and 2100), in the latitudinal distribution of the aerosol cloud and in the stratospheric temperature changes resulting from the added aerosol layer. Even in the simpler G6solar experiment, there is a spread in the needed solar dimming to achieve the same global temperature target (1.91 ± 0.44 %). The analyzed models already show significant differences in the response to the increasing CO 2 concentrations for global mean temperatures and global mean precipitation (2.05 K ± 0.42 K and 2.28 ± 0.80 %, respectively, for SSP5-8.5 minus SSP2-4.5 averaged over 2081–2100). With aerosol injection, the differences in how the aerosols spread further change some of the underlying uncertainties, such as the global mean precipitation response (–3.79 ± 0.76 % for G6sulfur compared to –2.07 ± 0.40 % for G6solar against SSP2-4.5 between 2081 and 2100). These differences in the behavior of the aerosols also result in a larger uncertainty in the regional surface temperature response among models in the case of the G6sulfur simulations, suggesting the need to devise various, more specific experiments to single out and resolve particular sources of uncertainty. The spread in the modeled response suggests that a degree of caution is necessary when using these results for assessing specific impacts of geoengineering in various aspects of the Earth system. However, all models agree that compared to a scenario with unmitigated warming, stratospheric aerosol geoengineering has the potential to both globally and locally reduce the increase in surface temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Thermo-hydro-mechanical analysis of subsurface ice-based thermal energy storage

Ice-based thermal energy storage systems are widely utilized for cooling and managing peak electrical demand globally, offering daily or weekly storage capabilities for both individual homes and larger office buildings. However, scaling these systems for district-level cooling or integrating them with renewable energy sources presents challenges, especially in accommodating larger volumes and addressing seasonal storage requirements in densely populated urban areas. This paper proposes a novel solution by evaluating subsurface ice-based thermal energy storage, in which the underground is subjected to seasonal freeze/thaw cycles. However, these cycles may influence ground behavior, affecting pore pressure and inducing ground movement. To systematically investigate these challenges, we enhance the TOUGH-FLAC simulator by integrating water/ice phase change capabilities and updating the effective stress–strain constitutive relation. Both modifications are validated against analytical solutions or experimental data. Through numerical simulations spanning a decade with ten seasonal freeze/thaw cycles, we evaluate the performance and long-term stability of a generic subsurface ice-based thermal energy storage system, considering factors such as ground permeability, freezing pipe spacing, freeze/thaw damage, and glycol solution temperature. The simulations indicate that ice formation induces pore pressure variations that drive seasonal surface heave and settlement, controlled by ground permeability, pipe spacing, and glycol solution temperature, along with tensile and localized shear deformation around freeze pipes. This highlights the need for accurate ground property characterization and geomechanical analysis for subsurface ice-based thermal energy storage.

Ground freezing↗
DOE OSTI2021

Defect-driven selective metal oxidation at atomic scale

Nanoscale materials modified by crystal defects exhibit significantly different behaviours upon chemical reactions such as oxidation, catalysis, lithiation and epitaxial growth. However, unveiling the exact defect-controlled reaction dynamics (e.g. oxidation) at atomic scale remains a challenge for applications. Here, using in situ high-resolution transmission electron microscopy and first-principles calculations, we reveal the dynamics of a general site-selective oxidation behaviour in nanotwinned silver and palladium driven by individual stacking-faults and twin boundaries. The coherent planar defects crossing the surface exhibit the highest oxygen binding energies, leading to preferential nucleation of oxides at these intersections. Planar-fault mediated diffusion of oxygen atoms is shown to catalyse subsequent layer-by-layer inward oxide growth via atomic steps migrating on the oxide-metal interface. These findings provide an atomistic visualization of the complex reaction dynamics controlled by planar defects in metallic nanostructures, which could enable the modification of physiochemical performances in nanomaterials through defect engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

From small changes to big gains: pyridinium-based tetralactam macrocycle for enhanced sugar recognition in water

The complex distribution of functional groups in carbohydrates, coupled with their strong solvation in water, makes them challenging targets for synthetic receptors. Despite extensive research into various molecular frameworks, most synthetic carbohydrate receptors have exhibited low affinities, and their interactions with sugars in aqueous environments remain poorly understood. In this work, we present a simple pyridinium-based hydrogen-bonding receptor derived from a subtle structural modification of a well-known tetralactam macrocycle. This small structural change resulted in a dramatic enhancement of glucose binding affinity, increasing from 56 M −1 to 3001 M −1 . Remarkably, the performance of our synthetic lectin surpasses that of the natural lectin, concanavalin A, by over fivefold. X-ray crystallography of the macrocycle–glucose complex reveals a distinctive hydrogen bonding pattern, which allows for a larger surface overlap between the receptor and glucose, contributing to the enhanced affinity. Furthermore, this receptor possesses allosteric binding sites, which involve chloride binding and trigger receptor aggregation. This unique allosteric process reveals the critical role of structural flexibility in this hydrogen-bonding receptor for the effective recognition of sugars. We also demonstrate the potential of this synthetic lectin as a highly sensitive glucose sensor in aqueous solutions.

Zhai, Canjia↗
DOE OSTI2021

EVAP: A two-photon imaging tool to study conformational changes in endogenous Kv2 channels in live tissues

A primary goal of molecular physiology is to understand how conformational changes of proteins affect the function of cells, tissues, and organisms. Here, we describe an imaging method for measuring the conformational changes of the voltage sensors of endogenous ion channel proteins within live tissue, without genetic modification. We synthesized GxTX-594, a variant of the peptidyl tarantula toxin guangxitoxin-1E, conjugated to a fluorophore optimal for two-photon excitation imaging through light-scattering tissue. We term this tool EVAP (Endogenous Voltage-sensor Activity Probe). GxTX-594 targets the voltage sensors of Kv2 proteins, which form potassium channels and plasma membrane–endoplasmic reticulum junctions. GxTX-594 dynamically labels Kv2 proteins on cell surfaces in response to voltage stimulation. To interpret dynamic changes in fluorescence intensity, we developed a statistical thermodynamic model that relates the conformational changes of Kv2 voltage sensors to degree of labeling. We used two-photon excitation imaging of rat brain slices to image Kv2 proteins in neurons. We found puncta of GxTX-594 on hippocampal CA1 neurons that responded to voltage stimulation and retain a voltage response roughly similar to heterologously expressed Kv2.1 protein. Our findings show that EVAP imaging methods enable the identification of conformational changes of endogenous Kv2 voltage sensors in tissue.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Utilization of Novel (KNbO 3 ) 1− x (Ba 2 FeNbO 6 ) x ( x = 0.1, 0.2, 0.3) Solid Solutions for Efficient Photo‐Assisted Fenton Degradation of Methylene Blue Dye

Novel (KNbO 3 ) 1− x (Ba 2 FeNbO 6 ) x ( x = 0.1, 0.2, 0.3) solid solutions corresponding to K 0.82 Ba 0.18 Fe 0.09 Nb 0.91 O 3 , K 0.64 Ba 0.36 Fe 0.18 Nb 0.82 O 3 , and K 0.46 Ba 0.54 Fe 0.27 Nb 0.73 O 3 compounds have been synthesized via molten salt method. X‐ray diffraction confirms the formation of solid solutions, while transmission electron microscopy combined with energy‐dispersive spectroscopy results demonstrates a homogeneous distribution of elements. The obtained solid solutions crystallized in a cubic crystal structure, whereas the parent KNbO 3 possesses an orthorhombic structure. The wide bandgap semiconductor KNbO 3 transformed into a visible‐light‐active material, with its bandgap energy reduced from 3.56 eV to ≈2.4 eV. The substitution of K in KNbO 3 with Ba is responsible for structural modification from orthorhombic to cubic symmetry, whereas both structural modification and the substitution of Nb with Fe correlated with optical properties. The photocatalytic activities of all obtained solid solutions are improved compared with the parent KNbO 3 and Ba 2 FeNbO 6 compounds for photocatalytic degradation of methylene blue (MB) dye. Among the series of solid solutions, K 0.82 Ba 0.18 Fe 0.09 Nb 0.91 O 3 photocatalysts show the highest MB removal efficiency owing to its relatively higher surface area, suppressed charge carrier recombination, and more negative conduction band edge. Moreover, K 0.82 Ba 0.18 Fe 0.09 Nb 0.91 O 3 photocatalyst (0.1 g) combined with hydrogen peroxide (H 2 O 2 ) to form a novel photo‐Fenton system, achieving almost complete degradation of 100 mL of 10 mg L −1 MB dye in 30 min.

Avcıoğlu, Celal [Technische Universität Berlin, Fa↗
DOE OSTI2020

Human-induced changes to the global ocean water masses and their time of emergence

The World Ocean is rapidly changing, with global and regional modification of temperature and salinity, resulting in widespread and irreversible impacts. While the most pronounced observed temperature and salinity changes are located in the upper ocean, changes in water masses at depth have been identified and will probably strengthen in the future. In this study, using 11 climate models, we define when anthropogenic temperature and salinity changes are expected to emerge from natural variability in the ocean interior along density surfaces. The models predict that in 2020, 20–55% of the Atlantic, Pacific and Indian basins have an emergent anthropogenic signal; reaching 40–65% in 2050 and 55–80% in 2080. The well-ventilated Southern Ocean water masses emerge very rapidly, as early as the 1980–1990s, while the Northern Hemisphere water masses emerge in the 2010–2030s. Our results highlight the importance of maintaining and augmenting an ocean observing system capable of detecting and monitoring persistent anthropogenic changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Post-Closure Inspection and Monitoring Report for Surface Corrective Action Unit 417 at the Central Nevada Test Area, Nevada, Site

This report documents the biennial postclosure site inspections conducted in June 2018 at the surface Corrective Action Unit (CA U) 417 at the Central Nevada Test Area, Nevada, Site. The UC-I, UC-3, and UC-4 sites are inspected every 2 years, in accordance with the Post-Closure Monitoring Plan provided in the CAU 417 Closure Report published in 2001. The requirements for postclosure monitoring have been modified over the years through negotiations with the Nevada Division of Environmental Protection (NDEP). Modifications were documented through three separate Records of Technical Change to the Closure Report, which were approved by NDEP in 2003, 2011, and 2015. The UC-1, UC-3, and UC-4 sites were all observed as being in good condition during the 2018 inspections. A few minor cracks on the UC-1 Central Mud Pit cover were repaired during the UC- I inspection. A concrete monument at the northeast corner of Mud Pit U3E at the UC-3 site had some damage near the top of the monument, but the damage has not impacted the functionality of the monument or survey pin on top of the monument. No issues were identified at the UC-4 site. No maintenance or additional repair activities are recommended at the UC-1, UC-3, and UC-4 sites.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Chemical reactivity under collective vibrational strong coupling

Recent experiments of chemical reactions in optical cavities have shown great promise to alter and steer chemical reactions, but still remain poorly understood theoretically. In particular, the origin of resonant effects between the cavity and certain vibrational modes in the collective limit is still subject to active research. In this paper, we study the unimolecular dissociation reactions of many molecules, collectively interacting with an infrared cavity mode, through their vibrational dipole moment. We find that the reaction rate can slow down by increasing the number of aligned molecules, if the cavity mode is resonant with a vibrational mode of the molecules. We also discover a simple scaling relation that scales with the collective Rabi splitting, to estimate the onset of reaction rate modification by collective vibrational strong coupling and numerically demonstrate these effects for up to 10 4 molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hierarchically structured MoO 2 /dopamine-derived carbon spheres as intercalation electrodes for lithium-ion batteries

A hydrogen peroxide initiated sol-gel process involving molybdenum transformation in the presence of dopamine (Dopa) hydrochloride excess produced the metastable precipitate composed of polydopamine (PDopa) spheres coated with Dopa preintercalated molybdenum oxide, (Dopa) x MoO y @PDopa. The hydrothermal treatment (HT) of the (Dopa) x MoO y @PDopa precursor resulted in the simultaneous carbonization of Dopa and molybdenum reduction generating MoO 2 nanoplatelets distributed and confined on the surface of the Dopa-derived carbon matrix (HT-MoO 2 /C). The consecutive annealing (An) of the HT-MoO 2 /C sample at 600 °C under Ar atmosphere led to the formation of MoO 2 with increased Mo oxidation state and improved structural stability (AnHT-MoO 2 /C). Annealing had also further facilitated interaction between the molybdenum-derived and Dopa-derived components resulting in the modification of the carbon matrix confirmed by Raman spectroscopy. Morphology of both materials is best described as Dopa-derived carbon spheres decorated with MoO 2 nanoplatelets. These integrated metal oxide and carbon structures were tested as electrodes for lithium-ion batteries in the potential window that corresponds to the intercalation mechanism of charge storage. The AnHT-MoO 2 /C electrode showed enhanced electrochemical activity, with an initial specific discharge capacity of 260 mAh/g and capacity retention of 67% after 50 cycles, compared to the HT-MoO 2 /C electrode which exhibited an initial specific discharge capacity of 235 mAh g –1 and capacity retention of 47% after 50 cycles. The rate capability experiments revealed that the capacity of 93 mAh/g and 120 mAh/g was delivered by the HT-MoO 2 /C and AnHT-MoO 2 /C electrodes, respectively, when the current density was increased to 100 mA/g. Here, the improved specific capacity, electrochemical stability, and rate capability achieved after annealing were attributed to higher crystallinity of MoO 2 , increased oxidation state of Mo, and formation of the tighter MoO 2 /carbon contact accompanied by the annealing assisted interaction between MoO 2 and Dopa-derived carbon.

25 ENERGY STORAGE↗
DOE OSTI2024

A Novel Membrane-Associated Protein Aids Bacterial Colonization of Maize

The soil environment affected by plant roots and their exudates, termed the rhizosphere, significantly impacts crop health and is an attractive target for engineering desirable agricultural traits. Engineering microbes in the rhizosphere is one approach to improving crop yields that directly minimizes the number of genetic modifications made to plants. Soil microbes have the potential to assist with nutrient acquisition, heat tolerance, and drought response if they can persist in the rhizosphere in the correct numbers. Unfortunately, the mechanisms by which microbes adhere and persist on plant roots are poorly understood, limiting their application. This study examined the membrane proteome shift upon adherence to roots in two bacteria of interest, Klebsiella variicola and Pseudomonas putida. From this surface proteome data, we identified a novel membrane protein from a non-laboratory isolate of P. putida that increases binding to maize roots using unlabeled proteomics. When this protein was moved from the environmental isolate to a common lab strain (P. putida KT2440), we observed increased binding capabilities of P. putida KT2440 to both abiotic mimic surfaces and maize roots. We observed a similar increased binding capability to maize roots when the protein was heterologously expressed in K. variicola and Stutzerimonas stutzeri. With the discovery of this novel binding protein, we outline a strategy for harnessing natural selection and wild isolates to build more persistent strains of bacteria for field applications and plant growth promotion.

rhizosphere, colonization, membrane proteome, plan↗
DOE OSTI2023

Urbanization may enhance tornado potential: A single case report

Tornadoes pose a risk of catastrophic economic loss and casualty in the United States. Modification of land use by urbanization alters the meteorological conditions that may impact tornado formation and intensification processes. Here we explored the simulated impact of Kansas City urbanization on the tornado potential of a supercell storm. In this studied case, we found that urbanization might enhance tornado potential by a) strengthening the low-level streamwise vorticity in the storm inflow region, thus forming stronger rotating updrafts; and b) intensifying near-surface horizontal vorticity near the boundary of the forward-flank cold pool which increases the ingestion, tilting, and stretching of streamwise horizontal vorticity into vertical vorticity. The former results from the stronger east-to-west pressure perturbation gradient due to the faster, stronger outflow boundary, and the latter is mainly a result of stronger cold fronts and a better alignment of storm-relative inflow with the horizontal vorticity vector. We emphasize that our conclusions only represent one possibility of how urbanization would affect tornado potential, and a more systematic examination is needed to achieve a more general conclusion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗