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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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175 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Development of Anti- Yersinia pestis Human Antibodies with Features Required for Diagnostic and Therapeutic Applications

Yersinia pestis is a category A infective agent that causes bubonic, septicemic, and pneumonic plague. Notably, the acquisition of antimicrobial or multidrug resistance through natural or purposed means qualifies Y. pestis as a potential biothreat agent. Therefore, high-quality antibodies designed for accurate and sensitive Y. pestis diagnostics, and therapeutics potentiating or replacing traditional antibiotics are of utmost need for national security and public health preparedness. Here, we describe a set of human monoclonal immunoglobulins (IgG1s) targeting Y. pestis fraction 1 (F1) antigen, previously derived from in vitro evolution of a phage-display library of single-chain antibodies (scFv). We extensively characterized these antibodies and their effect on bacterial and mammalian cells via: ELISA, flow cytometry, mass spectrometry, spectroscopy, and various metabolic assays. Two of our anti-F1 IgG (αF1Ig 2 and αF1Ig 8) stood out for high production yield, specificity, and stability. These two antibodies were additionally attractive in that they displayed picomolar affinity, did not compete when binding Y. pestis, and retained immunoreactivity upon chemical derivatization. Most importantly, these antibodies detected < 1,000 Y. pestis cells in sandwich ELISA, did not harm respiratory epithelial cells, induced Y. pestis agglutination at low concentration (350 nM), and caused apparent reduction in cell growth when radiolabeled at a nonagglutinating concentration (34 nM). These antibodies are amenable to the development of accurate and sensitive diagnostics and immuno/radioimmunotherapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

GEN3D Experimental and Numerical Development of GEN3 Durability Models

Understanding of the high temperature durability of particles and the materials that contain them is critical to next generation of concentrating solar power (CSP) technology. Here we studied the durability of particles and their containment materials under extreme UV cycling, thermal cycling, and in low-speed high temperature mechanical wear situations. The optical stability of seven candidate particles has been determined following exposure to the high temperature conditions present in a generation 3 particle-based CSP technology. Particle solar weighted absorptance and emittance measured periodically during 10,000 high solar irradiance exposure cycles and up to 400 hours of isothermal aging has been documented. The particle aging due to repeated exposure to concentrated solar flux represented the 30-year lifetime of a power plant. Models were fit to the absorptivity and emissivity data following the isothermal aging provides the projected optical degradation of the particles as a function of temperature. Mechanical wear was studied through the use of custom developed wear testing facilities for measuring high temperature impact wear, abrasion wear, and particle attrition. Additionally, a novel technique for measuring the high temperature mechanical properties of single particles was developed. Through these tests it was observed that high nickel alloys generally showed lower wear than comparable iron based steels, particularly at elevated temperatures of 800°C. Mechanical wear at these temperatures is a highly complex phenomenon combining both mechanical wear and oxidation. Additionally, the containment materials wear rates are influenced by the particles (both hardness and roundness), making the wear mechanisms complex. The initial wear test conducted in the abrasion test rig revealed a substantial amount of oxide materials in the particle bed after testing (in relative to later tests), and substantially more wear, likely indicating a need for concern in startup operation of particle facilities to not incur high wear from the presence of oxides. Particle attrition experiments have only been conducted for a single material but increase size distribution, reduction in circularity, and particle diameter is observed. Efforts to develop predictive models was limited due to a testing campaign that prioritized testing materials for particle pathway developers over building a comprehensive design of experiments. The results discussed in this report inform future CSP developers and researchers further de risking the technology and assisting in its future development. ParticleBased CSP development provides a path to dispatchable solar power generation with storage at a price competitive in the current energy market. Lowering the cost of CSP technology provides a carbon free power generation solution that can assist in the transition from fossil fuels to renewable sources of electricity.

14 SOLAR ENERGY↗
DOE OSTI2023

Black Start of Unbalanced Microgrids Harmonizing Single- and Three-Phase Grid-Forming Inverters

As power systems are transforming with increasing penetrations of inverter-based resources (IBRs), system restoration using IBRs has drawn attention. Using distributed grid-forming (GFM) assets located near critical loads, either three-phase or single-phase, to establish microgrid voltages in the absence of a bulk grid, a distribution system could obtain high system survivability. For swift and secure recovery of a critical load in a single-phase lateral, local single-phase GFM inverters can form a microgrid, and then it can be combined with a neighbouring grid with the inverters remaining in GFM mode for voltage and frequency regulation until the bulk grid comes online. It leads to dynamic interoperation of single-phase GFM inverters with three-phase ones in the black start process. This paper studies the novel approach with electromagnetic transient (EMT) simulations. To evaluate the potential and the technical challenges of the heterogeneous IBR-driven black start, three-phase and single-phase GFM inverter models are developed, including negative-sequence control for voltage balance and a phase-by-phase current limiter (three-phase) and current magnitude limiter (single-phase). To examine dynamic aspects of the black-start process, the EMT simulation also models transformer and motor dynamics emulating their inrush and startup behavior as well as network dynamics. Involvement of grid-following assets to facilitate the black-start process is also modeled. By allowing multiple GFM inverters to collectively black start without leader-follower coordination, regardless of phases, a system can achieve extreme resilience. An inverter-driven black start of a heavily unbalanced 2-MVA distribution feeder using 1 three-phase and 3 single-phase GFM inverters is demonstrated. The simulation shows the heterogeneous system can maintain stability with the single-phase GFM dynamics coupled with the three-phase one.

grid-forming inverter↗
DOE OSTI2023

Black Start of Unbalanced Microgrids Harmonizing Single- and Three-Phase Grid-Forming Inverters: Preprint

As power systems are transforming with increasing penetrations of inverter-based resources (IBRs), system restoration using IBRs has drawn attention. Using distributed grid-forming (GFM) assets located near critical loads, either three-phase or single-phase, to establish microgrid voltages in the absence of a bulk grid, a distribution system could obtain high system survivability. For swift and secure recovery of a critical load in a single-phase lateral, local single-phase GFM inverters can form a microgrid, and then it can be combined with a neighbouring grid with the inverters remaining in GFM mode for voltage and frequency regulation until the bulk grid comes online. It leads to dynamic interoperation of single-phase GFM inverters with three-phase ones in the black start process. This paper studies the novel approach with electromagnetic transient (EMT) simulations. To evaluate the potential and the technical challenges of the heterogeneous IBR-driven black start, three-phase and single-phase GFM inverter models are developed, including negative-sequence control for voltage balance and a phase-by-phase current limiter (three-phase) and current magnitude limiter (single-phase). To examine dynamic aspects of the black-start process, the EMT simulation also models transformer and motor dynamics emulating their inrush and startup behavior as well as network dynamics. Involvement of grid-following assets to facilitate the black-start process is also modeled. By allowing multiple GFM inverters to collectively black start without leader-follower coordination, regardless of phases, a system can achieve extreme resilience. An inverter-driven black start of a heavily unbalanced 2-MVA distribution feeder using 1 three-phase and 3 single-phase GFM inverters is demonstrated. The simulation shows the heterogeneous system can maintain stability with the single-phase GFM dynamics coupled with the three-phase one.

grid-forming inverter↗
DOE OSTI2022

Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Rubik’s Cube Topology Based Particle Swarm Algorithm for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g. renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as, reducing power loss, stabilizing the main power grid, etc. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. In addition, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush-Kuhn-Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubiks Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubiks Cube topology based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology based PSO and its scalability on larger scale applications.

Feng, Xiaochun↗
DOE OSTI2022

A Novel Process for Converting Coal to High-Value Polyurethane Products

Battelle has demonstrated a patented process for making high-value, polyurethane (PU) foam from coal, based on preparing liquefied coal via direct liquefaction, converting it to polyols as an intermediate via ozonation, and then making PU foams from these polyols. This process represents a breakthrough in innovative utilization of U.S. coals, and is applicable to bituminous as well as sub-bituminous coals. The resulting PU foam products are projected to have an extremely high value (i.e., over $\$5,000$ /ton), with nearly 100% of carbon utilization from coalderived liquid feedstock, and 31.5% to 43.5% of the carbon in the PU foam polyol product being bio-based. The targeted products represent an extremely large (i.e., over $80 billion/year), existing PU foam market, which could expand into making coatings and adhesives. The process can further help reduce petroleum imports, while improving the economics of PU foam production. This work was completed with funding from the National Energy Technology Laboratory (NETL), with cost share from the State of Ohio’s Ohio Development Services Agency (ODSA) and others, and has advanced the process to 10 kg/day continuous scale and thus to Technology Readiness Level (TRL) 5. A total of 48 coal-based polyols were prepared and evaluated. The initial 28 polyols focused on range finding for ideal conditions. The later 20 polyols were produced as part of process optimizations. These optimizations were targeted around a continuous ozonolysis process to evaluate extended time reactions and to create the necessary intermediate for production of 1-gallon samples of polyol. The most unique attribute of Battelle’s polyol is in the utilization of coal’s aromaticity to gain final foam rigidity. Typically, polyols depend on the isocyanate fraction and cross-linking to gain rigidity. By utilizing coal, we were able to maintain rigidity while reducing the overall hydroxyl value of the polyol. This is important as lower hydroxyl value leads to greater percent weight of the coal-based polyol because less isocyanate is required for foaming. This leads to greater foam cost savings. This report provides the details, process, and process cost models of the conversion of coal to polyols and further to PU foams. Battelle’s process begins with coal liquids. These liquids can be obtained by two processes: coal coking or pyrolysis to produce coal tar, and Battelle’s biobased coal-to-liquids (CTL) process to produce heavy syncrude after liquifying >85% coal. After liquification, Battelle utilizes ozonolysis to create functionalization on the polyaromatic coal structure. The functionalization is then converted to the final polyester polyol through transesterification, or to hydroxyamide polyol through amidification. Equivalent or better standard properties have been obtained for 2 lb/ft 3 density rigid, water and freon-alternative blown foams, including compressive strength, density, R-value, and dimensional stability. Target applications for these foams are insulation, packaging, and energy-absorbing foams. Some exploratory testing also showed promise for adhesives applications. A detailed economic analysis showed that Battelle’s polyol process is economical, at a 140 metric tons per day (MTD) polyol production scale. An attractive return on investment (ROI) at competitive pricing validates the process is ready for a pilot-plant demonstration. A scale-up plan is provided.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Consequences of Altered Root Nutrient Uptake for Soil Carbon Stabilization (Final Report)

Objectives: The primary objectives of this project are to improve our understanding of tropical forest belowground processes, and to increase representation of this biome in ecosystem-scale and global C cycle models. Belowground dynamics present a major source of uncertainty inhibiting our ability to predict C cycle responses to climate change. Representation of tropical forests in these models is particularly lacking, even though these ecosystems hold >25% of terrestrial C stocks. While the majority of humid tropical forests exist on relatively infertile soils (i.e. poor in rock-derived nutrients), enormous gradients in soil nutrient availability exist at landscape-scales due to shifts in geology and soil order. Soil fertility is likely to greatly influence how tropical soil C storage will respond to the declines in precipitation predicted for the tropics. In particular, root dynamics vary across soil fertility gradients, with roots representing the major input of C to subsurface soils. Root characteristics related to soil fertility include biomass, turnover, C exudates, tissue chemistry, and nutrient uptake rates, with each of these likely sensitive to changes in moisture. The proposed project will fully integrate field research with an existing ecosystem model to assess potential effects of drying on belowground tropical C dynamics across a range of soil fertilities. Project Description:. This project will identify key linkages among soil fertility, root nutrient uptake, root dynamics, and soil C storage. The hypothesized framework for understanding these linkages is: Tropical rainforest roots in relatively fertile soils have lesser root biomass, faster turnover, fewer exudates, and improved root tissue quality relative to infertile sites, all resulting from increased root nutrient uptake. Ultimately, these root characteristics in fertile soils promote proportionally greater long-term soil C storage in organo-mineral associations. Specifically, lower root exudates and improved root tissue quality in fertile soils reduce microbial respiration of extant soil C (i.e. “priming) and increase microbial C use efficiency, leading to sorption of protein-rich microbial and plant organic matter on soil mineral surfaces. However, the larger pools of mineral-associated C in fertile tropical soils are more vulnerable to decreased rainfall than smaller C pools in infertile soils, in part because of the lesser root biomass, faster turnover, and softer, more labile root tissues. Also, the shallower lateral rooting structures typical in fertile soils experience greater desiccation and death than deeper roots in infertile sites, with little short-term adaptation to drying.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Antarctic permafrost processes and antiphase dynamics of cold-based glaciers in the McMurdo Dry Valleys inferred from 10 Be and 26 Al cosmogenic nuclides

Abstract. Soil and sediment mixing and associated permafrost processes are not widely studied or understood in the McMurdo Dry Valleys of Antarctica. In this study, we investigate the stability and depositional history of near-surface permafrost sediments to ∼ 3 m depth in the Pearse and lower Wright valleys using measured cosmogenic 10Be and 26Al depth profiles. In Pearse Valley, we estimate a minimum depositional age of ∼ 74 ka for the active layer and paleoactive-layer sediments (< 0.65 m). Combined depth profile modelling of 10Be and 26Al gives a depositional age for near-surface (< 1.65 m) permafrost in Pearse Valley of 180 +20/-40 ka, implying that the deposition of permafrost sediments predates MIS 5 advances of Taylor Glacier. Deeper permafrost sediments (> 2.09 m) in Pearse Valley are thus inferred to have a depositional age of > 180 ka. At a coastal, lower-elevation site in neighbouring lower Wright Valley, 10Be and 26Al depth profiles from a second permafrost core exhibit near-constant concentrations with depth and indicate the sediments are either vertically mixed after deposition or sufficiently young so that post-depositional nuclide production is negligible relative to inheritance. 26Al/10Be concentration ratios for both depth profiles range between 4.0 and 5.2 and are all lower than the nominal surface production rate ratio of 6.75, indicating that prior to deposition, these sediments experienced complex, yet similar, exposure–burial histories. Assuming a single-cycle exposure–burial scenario, the observed 26Al/10Be ratios are equivalent to a total minimum exposure–burial history of ∼ 1.2 Myr. In proximity to the depth profile core site, we measured cosmogenic 10Be and 26Al in three granite cobbles from thin, patchy drift (Taylor 2 Drift) in Pearse Valley to constrain the timing of retreat of Taylor Glacier. Assuming simple continuous exposure, our minimum, zero-erosion exposure ages suggest Taylor Glacier partially retreated from Pearse Valley no later than 65–74 ka. The timing of retreat after 65 ka and until the Last Glacial Maximum (LGM) when Taylor Glacier was at a minimum position remains unresolved. The surface cobble ages and permafrost processes reveal Taylor Glacier advances during MIS 5 were non-erosive or mildly erosive, preserving the underlying permafrost sediments and peppering boulders and cobbles upon an older, relict surface. Our results are consistent with U/Th ages from central Taylor Valley and suggest changes in moisture delivery over Taylor Dome during MIS 5e, 5c, and 5a appear to be associated with the extent of the Ross Ice Shelf and sea ice in the Ross Sea. These data provide further evidence of antiphase behaviour through retreat of a peripheral lobe of Taylor Glacier in Pearse Valley, a region that was glaciated during MIS 5. We suggest a causal relationship of cold-based glacier advance and retreat that is controlled by an increase in moisture availability during retreat of sea ice and perhaps the Ross Ice Shelf, as well as, conversely, a decrease during times of sea ice and Ross Ice Shelf expansion in the Ross Sea.

58 GEOSCIENCES↗
DOE OSTI2022

Mineral Protection and Resource Limitations Combine to Explain Profile-Scale Soil Carbon Persistence

The fate of soil carbon (C) is largely controlled by microbial oxidation of organic matter (OM), which is constrained by a variety of mechanisms. OM association with soil minerals provides pronounced protection against microbial decomposition. However, factors such as climate, occlusion, and resource limitations also contribute to OM preservation. Here, we explore the factors explaining C distribution and age within an upland rainforest soil in Hawai'i, a site with abundant preferential flow paths (PFPs) and high short-range order (SRO) mineral content. We characterized lateral and vertical changes in Δ 14 C, SRO mineral content, C-functional group chemistry, and microbial community composition to elucidate the contributions of multiple protection mechanisms to OM preservation. Consistent with our expectation, SRO mineral content and Δ 14 C were strongly correlated (R 2 = 0.95), indicating strong mineral protection of OM throughout the profile. Surprisingly, distance from PFP was also a significant predictor of Δ 14 C and improved model fit, particularly in the shallow horizons (R 2 = 0.97). Elevated C/N ratios, decreased microbial abundance, and greater SRO mineral content suggest nitrogen limitations and enhanced mineral protection constrain OM turnover with distance from PFPs in deep, subsurface mineral horizons. Steady microbial abundance, increasing putative anaerobe abundance, and changes in C-functional group chemistry indicate oxygen limitations constrain OM turnover in the matrix of shallow mineral horizons. Given that oxygen and nutrient limitations contribute to OM preservation in this high SRO system—an exemplar of mineral protection—resource limitations may play an even more important role in OM preservation in other well-structured soils.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Computational and Experimental Investigation of Thermal-Mechanical- Chemical Mechanisms of High-burnup Spent Nuclear Fuel (SNF) Processes at Elevated Temperatures and Degradation Behavior in Geologic Repositories

The overarching goal of the combined computational and experimental R&D activities proposed in this project is to enhance understanding of the mechanisms and thermal-mechanical-chemical (TMC) parameters controlling the instant release fraction (IRF) and matrix dissolution of high-burnup (HB; burnup) spent nuclear fuels (SNFs) and the subsequent formation, stability, and phase transformations of SNF alteration products under long-term storage and geological disposal conditions. Uranium dioxide may undergo oxidative corrosion/alteration, and the IRF may be increased for HB SNF, both of which may affect environmental systems associated with SNF long-term storage and disposal. The oxidative matrix dissolution may form various complex uranyl-based phases, including a rich variety of oxides, silicates, carbonates and other secondary minerals in varied geological environments (e.g., studtite, metastudtite, amorphous uranyl peroxide, uranium trioxide, triuranium octoxide, schoepite, dehydrated schoepite, metaschoepite, becquerelite, soddyite, rutherfordine,...). These uranyl phases generally have higher mobility UO 2 +2 species than less soluble U 4+ phases. However, limited information on the thermodynamic properties and formation kinetics of these uranyl-bearing phases is available to predict explicitly paragenesis under the conditions relevant to long-term storage or disposal. The proposed project draws on complementary expertise and research backgrounds from the team members: (i) to apply a combined ab initio modeling (UNLV/UTEP and SNL) and experimental (UNLV) strategy investigating the high-temperature TMC mechanisms of alteration of SNF under α-radiolysis conditions; (ii) to investigate the mechanistic of phase transformations in UNF degradation products under various conditions expected in long-term storage systems (e.g. (UO 2 )O 2 (H 2 O) 4 → (UO 2 )O 2 (H 2 O) 2 → U 2 O 7 → UO 3 → U 3 O 8 ); (iii) to determine high-accuracy TMC parameters for complex uranyl-based phases formed in storage or geological disposal environments (e.g. UO 3 (H 2 O) 2 , Ca[(UO 2 ) 6 O 4 (OH) 8 ] 8 H 2 O, (UO 2 ) 2 (SiO 4 ) 3 2H 2 O,…). The unforeseen COVID-19 pandemic led to the laboratory/campus closure since March 2020, that resulted in a significant delay in reaching milestones in a satisfactory manner, due to (i) the statewide recommendation from stop-working to later limited work in the lab and work-from-home (WFH), (ii) no in-person interactions, and (iii) a hiring freeze at UNLV. Therefore, a no cost extension (10/01/2021- 9/30/2022) was requested to help make up the time we lost during the global pandemic in 2020-2021, leading to paradigm shifts in the focus of the project in the following three main tasks: Task 1 (Computational), Task 2 (Experimental), and Task 3 (Final report, due on 12/29/2022).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Dynamic Behavior of Natural Seep Vents: Analysis of Field and Laboratory Observations and Modeling (Final Scientific/Technical Report)

In this project, we have analyzed data collected by the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) in a high pressure water tunnel (HPWT) and data from two research cruises to natural seeps in the Gulf of Mexico to adapt and validate a numerical model to predict the dynamics of natural seeps in the deep oceans. The HPWT data include video observations of the shrinkage rate of individual methane and natural gas bubbles under simulated deep-water conditions. Field data were collected during two cruises by the Gulf Integrated Spill Research (GISR) Consortium led by Texas A&M University and funded by the Gulf of Mexico Research Initiative (GoMRI). These data included in situ observations from a remotely operated vehicle (ROV) of gas bubbles at two natural seep sites in the Gulf and acoustic observations of the natural seep bubble flares in the ocean water column. The acoustic data were from multibeam echosounders, one mounted in a forward-looking orientation on the ROV and another mounted down-looking in the haul of the ship. All of these laboratory and field data were focused on the dynamics of natural gas bubbles at temperatures and pressures favorable for clathrate hydrate formation between the gas and water. Our analyses of this data focused on understanding the mechanisms responsible for gas bubble dissolution within the hydrate stability zone (HSZ) of the oceans. Ice-like hydrate shells may form on the bubble-water interface under these conditions, and it was unknown how this might affect the mass transfer of gas into the ocean. We were able to extract bubble shrinkage rates from the HPWT datasets. Using this data we determined that mass transfer coefficients with and without a hydrate shell match empirical values for bubbles in contaminated systems (so-called dirty bubbles contaminated by naturally occurring surfactants). We also showed that free gas, and not gas hydrate, is the dominant dissolving phase when the hydrate sub-cooling is below 11 degree Celsius (temperature difference between hydrate the hydrate formation temperature and ambient temperator) or the pressure is reducing as bubbles rise through the ocean water column. Using this mass transfer model, our numerical model of bubble dissolution matched the over 200 HPWT experiments with an average error of 10% for predicting the bubble size at the end of an experiment. From field data in the literature, we also observed that gas bubbles dissolve faster when they are initially released, following mass transfer coefficients for so-called clean-bubbles (those not yet contaminated by surfactants). Shortly after release within the HSZ, a hydrate shell forms on the bubble-water interface, and the mass transfer reduces to rates matching those of dirty bubbles. We correlated this transition time from clean to dirty bubble behavior with the initial bubble surface area and the hydrate sub-cooling. With this model for hydrate formation time and using the mass transfer coefficients deduced from the HPWT data, we validated our numerical model for predicting the rise heights of natural seep flares in the oceans. Flare heights are commonly observed in haul-mounted acoustic multibeam data. The numerical model predicts bubbles to rise high in the ocean water column owing to the slower mass transfer rates for dirty bubbles that accompany the majority of their rise time. We found that the numerical model predictions matched the observed flare heights within 5% to 10% accuracy when we compared the rise heights of the largest bubbles released from the seafloor with the bubbles acoustically visible in the multibeam data. Bubbles become acoustically transparent as they shrink to sizes of order 1 mm in diameter for the multibeam frequencies used in the field. The forward-looking multibeam on the ROV also provided data on the lateral spreading of bubbles in natural seep flares. Our analysis of this data showed that spreading follows a diffusion process, with the effective diffusivity correlating with the wobbling length scale of these ellipsoidal bubbles. When we apply this diffusivity in a random displacement model of bubble spreading, our numerical simulations match closely the lateral spread observed by the M3 in the ocean water column. Finally, we compared the seep model predictions for the acoustic properties of these natural seep plumes with that observed by the acoustic instruments in the field. The M3 and EM 302 observations were converted to relative values of target strength using a calibration we obtained in the laboratory for the M3 and using an algorithm from the manufacturer for the EM 302. Comparing the numerical seep model to these data, we obtain good agreement over the whole height of rise of these bubble flares. This further validates the numerical model. Overall, our validated seep model captures the key dynamics of gas bubbles released from natural seeps in the oceans and helps to predict the fate of methane in the water column.

03 NATURAL GAS↗
DOE OSTI2021

Partitioning of Seven Different Classes of Antibiotics into LPS Monolayers Supports Three Different Permeation Mechanisms through the Outer Bacterial Membrane

The outer membrane (OM) of Gram-negative (G-) bacteria presents a barrier for x classes of antibacterial agents. Lipopolysaccharide (LPS), present in the outer leaflet of the OM, is stabilized by divalent cations and is considered to be the major impediment for antibacterial agent permeation. However, the actual affinities of major antibiotic classes toward LPS have not yet been determined. In the present work, we use Langmuir monolayers formed from E. coli Re and Rd types of LPS to record pressure-area isotherms in the presence of antimicrobial agents. Our observations suggest three general types of interactions. Firstly, some antimicrobials demonstrated no measurable interactions with LPS. This lack of interaction in the case of cefsulodin, a third-generation cephalosporin antibiotic, correlates with its low efficacy against G- bacteria. Ampicillin and ciprofloxacin also show no interactions with LPS, but in contrast to cefsulodin, both exhibit good efficacy against G- bacteria, indicating permeation through common porins. Secondly, we observe substantial intercalation of the more hydrophobic antibiotics novobiocin, rifampicin, azithromycin, and telithromycin into relaxed LPS monolayers. These largely re-partition back to the subphase with monolayer compression. We find that the hydrophobic area, charge, and dipole all show correlations with both the mole fraction of antibiotic retained in the monolayer at the monolayer-bilayer equivalence pressure and the efficacies of these antibiotics against G- bacteria. Thirdly, amine-rich gentamicin and the cationic antimicrobial peptides polymyxin B and colistin show no hydrophobic insertion but are instead strongly driven into the polar LPS layer by electrostatic interactions in a pressure-independent manner. Their intercalation stably increases the area per molecule (by up to 20%), which indicates massive formation of defects in the LPS layer. These defects support a self-promoted permeation mechanism of these antibiotics through the OM, which explains the high efficacy and specificity of these antimicrobials against G- bacteria.

lateral pressure↗