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Ajothiolanes: 3,4-Dimethylthiolane Natural Products from Garlic (Allium sativum)

Stereoisomers of 5-(2-allylsulfinyl)-3,4-dimethylthiolane-2-ol, a family of 3,4-dimethylthiolanes of formula C 9 H 16 O 2 S 2 we name ajothiolanes, were isolated from garlic (Allium sativum) macerates and characterized by a variety of analytical and spectroscopic techniques, including ultraperformance liquid chromatography (UPLC), direct analysis in real time-mass spectrometry (DART-MS), and liquid chromatography–tandem mass spectrometry (LC-MS/MS). Ajothiolanes were found to be spectroscopically identical to a family of previously described compounds named garlicnins B 1–4 (C 9 H 16 O 2 S 2 ), whose structures we demonstrate have been misassigned. 2D 13 C– 13 C NMR incredible natural abundance double quantum transfer experiments (INADEQUATE) were used to disprove the claim of nine contiguous carbons in these compounds, while X-ray absorption spectroscopy (XAS) along with computational modeling was used to disprove the claim that these compounds were thiolanesulfenic acids. On the basis of the similarity of their NMR spectra to those of the ajothiolanes, we propose that the structures of previously described, biologically active onionins A 1–3 (C 9 H 16 O 2 S 2 ), from extracts of onion (Allium cepa) and Allium fistulosum, and garlicnin A (C 12 H 20 O 2 S 4 ), from garlic extracts, should also be reassigned, in each case as isomeric mixtures of 5-substituted-3,4-dimethylthiolane-2-ols. We conclude that 3,4-dimethylthiolanes may be a common motif in Allium chemistry. Finally, we show that another garlic extract component, garlicnin D (C 7 H 12 O 2 S 3 ), claimed to have an unprecedented structure, is in fact a known compound from garlic with a structure different from that proposed, namely, 2(E)-3-(methylsulfinyl)-2-propenyl 2-propenyl disulfide.

3,4-dimethylthiolanes↗

Spinoff 2015

Topics covered include: 3D Endoscope to Boost Safety, Cut Cost of Surgery; Audio App Brings a Better Night's Sleep Liquid Cooling Technology Increases Exercise Efficiency; Algae-Derived Dietary Ingredients Nourish Animals; Space Grant Research Launches Rehabilitation Chair; Vision Trainer Teaches Focusing Techniques at Home; Aircraft Geared Architecture Reduces Fuel Cost and Noise; Ubiquitous Supercritical Wing Design Cuts Billions in Fuel Costs; Flight Controller Software Protects Lightweight Flexible Aircraft; Cabin Pressure Monitors Notify Pilots to Save Lives; Ionospheric Mapping Software Ensures Accuracy of Pilots' GPS; Water Mapping Technology Rebuilds Lives in Arid Regions; Shock Absorbers Save Structures and Lives during Earthquakes; Software Facilitates Sharing of Water Quality Data Worldwide; Underwater Adhesives Retrofit Pipelines with Advanced Sensors; Laser Imaging Video Camera Sees through Fire, Fog, Smoke; 3D Lasers Increase Efficiency, Safety of Moving Machines; Air Revitalization System Enables Excursions to the Stratosphere; Magnetic Fluids Deliver Better Speaker Sound Quality; Bioreactor Yields Extracts for Skin Cream; Private Astronaut Training Prepares Commercial Crews of Tomorrow; Activity Monitors Help Users Get Optimum Sun Exposure; LEDs Illuminate Bulbs for Better Sleep, Wake Cycles; Charged Particles Kill Pathogens and Round Up Dust; Balance Devices Train Golfers for a Consistent Swing; Landsat Imagery Enables Global Studies of Surface Trends; Ruggedized Spectrometers Are Built for Tough Jobs; Gas Conversion Systems Reclaim Fuel for Industry; Remote Sensing Technologies Mitigate Drought; Satellite Data Inform Forecasts of Crop Growth; Probes Measure Gases for Environmental Research; Cloud Computing Technologies Facilitate Earth Research; Software Cuts Homebuilding Costs, Increases Energy Efficiency; Portable Planetariums Teach Science; Schedule Analysis Software Saves Time for Project Planners; Sound Modeling Simplifies Vehicle Noise Management; Custom 3D Printers Revolutionize Space Supply Chain; Improved Calibration Shows Images' True Colors; Micromachined Parts Advance Medicine, Astrophysics, and More; Metalworking Techniques Unlock a Unique Alloy; Low-Cost Sensors Deliver Nanometer-Accurate Measurements; Electrical Monitoring Devices Save on Time and Cost; Dry Lubricant Smooths the Way for Space Travel, Industry; and Compact Vapor Chamber Cools Critical Components.

Source record↗

A lipidomics platform to analyze the fatty acid compositions of non-polar and polar lipid molecular species from plant tissues: Examples from developing seeds and seedlings of pennycress (Thlaspi arvense)

The lipidome comprises the total content of molecular species of each lipid class, and is measured using the analytical techniques of lipidomics. Many liquid chromatography-mass spectrometry (LC-MS) methods have previously been described to characterize the lipidome. However, many lipidomic approaches may not fully uncover the subtleties of lipid molecular species, such as the full fatty acid (FA) composition of certain lipid classes. Here, we describe a stepwise targeted lipidomics approach to characterize the polar and non-polar lipid classes using complementary LC-MS methods. Our “polar” method measures 260 molecular species across 12 polar lipid classes, and is performed using hydrophilic interaction chromatography (HILIC) on a NH2 column to separate lipid classes by their headgroup. Our “non-polar” method measures 254 molecular species across three non-polar lipid classes, separating molecular species on their FA characteristics by reverse phase (RP) chromatography on a C30 column. Five different extraction methods were compared, with an MTBE-based extraction chosen for the final lipidomics workflow. A state-of-the-art strategy to determine and relatively quantify the FA composition of triacylglycerols is also described. This lipidomics workflow was applied to developing, mature, and germinated pennycress seeds/seedlings and found unexpected changes among several lipid molecular species. During development, diacylglycerols predominantly contained long chain length FAs, which contrasted with the very long chain FAs of triacylglycerols in mature seeds. Potential metabolic explanations are discussed. The lack of very long chain fatty acids in diacylglycerols of germinating seeds may indicate very long chain FAs, such as erucic acid, are preferentially channeled into beta-oxidation for energy production.

59 BASIC BIOLOGICAL SCIENCES↗

A Summary of NASA and USAF Hypergolic Propellant Related Spills And Fires

Hypergolic fluids are toxic liquids that react spontaneously and violently when they contact each other. These fluids are used in many different rocket and aircraft systems for propulsion and hydraulic power including, orbiting satellites, manned spacecraft, military aircraft, and deep space probes. Hypergolic fuels include hydrazine (N 2H4) and its derivatives including monomethylhydrazine (MMH), unsymmetrical di-methylhydrazine (UDMH), and Aerozine 50 (A-50), which is an equal mixture of N2H4 and UDMH. The oxidizer used with these fuels is usually nitrogen tetroxide (N2O4), also known as di-nitrogen tetroxide or NTO, and various blends of N2O4 with nitric oxide (NO). Several documented, unintentional hypergolic fluid spills and fires related to the Apollo Program, the Space Shuttle Program, and several other programs from approximately 1968 through the spring of 2009 have been studied for the primary purpose of extracting the lessons learned. Spill sites include KSC, JSC, WSTF, CCAFS, EAFB, McConnell AFB, and VAFB.

Nufer, B. M.↗

Startup of the New 200 West Pump-and-Treat, Hanford Site, Richland, Washington - 13214

On June 28, 2012, CH2M HILL Plateau Remediation Company (CHPRC) completed the construction and acceptance testing for a new 2,500 gallon-per-minute (gpm) pump-and-treat (P and T) system in the 200 West Area of the Hanford Site in Washington State. This system is designed to remove Tc-99, carbon tetrachloride, trichloroethene (TCE), nitrate, and total and hexavalent chromium from groundwater using ion exchange, anoxic and aerobic bioreactors, and air stripping. The system will eventually remove uranium from groundwater using ion exchange as well. The startup of the P and T system is important because it will ensure that contaminants from the 200 West Area never reach the Columbia River. When fully operational, the 200 West P and T will include approximately 23 extraction wells and 21 injection wells. The extraction wells are 8 inches in diameter, are completed with well screens 100 feet or more in length, and are distributed throughout the central portion of the 5-square-mile carbon tetrachloride plume. The injection wells are also 8 inches in diameter and are installed up-gradient of the plumes to recharge the aquifer and down-gradient of the plumes for flow-path control. Groundwater in the 200 West Area is approximately 250 feet below ground surface, and the aquifer is 200 feet or more in thickness. All of the contaminants (except nitrate) are found within the perimeter of the carbon tetrachloride plume and occur at various depths throughout the aquifer. The 200 West P and T consists of two separate buildings to conduct groundwater treatment. The RAD building contains an ion exchange system to remove Tc-99 from groundwater at a maximum flow rate of 600 gpm. The RAD building only accepts water from those extraction wells showing elevated Tc-99 concentrations. Groundwater initially fills an influent tank, is then pumped through particulate filters (to remove suspended materials), and then passes through two parallel treatment trains containing Purolite{sup R} A530E resin (which has been proven effective in removing Tc-99). The water is then transferred to the biological treatment building for further treatment. When the lead vessel in each of the two treatment trains becomes fully loaded with Tc-99, the Purolite A530E resin is transferred to a separate tank where it is heated to 160 deg. F to remove volatile organics prior to disposal at the Environmental Restoration Disposal Facility. The biological treatment building has a maximum flow capacity of 2,500 gpm. Groundwater from the nonradiological extraction wells and treated groundwater from the RAD building are initially pumped into an equalization tank and then into two parallel fluidized bed reactors (FBRs). The FBRs contain granulated activated carbon in suspension for microbes to populate, a carbon-based food source for the microbes to eat (e.g., MicroCg{sup TM}, molasses, or sodium lactate), and nitrate for the microbes to breathe (represents 'anoxic' conditions that contain little or no dissolved oxygen). The FBRs are maintained at a temperature between 55 deg. F and 90 deg. F, and at a pH between 6.5 and 6.8, to maximize microbial growth. The FBRs break down the nitrate, reduce the hexavalent chromium to trivalent chromium, and break down a good portion of the carbon tetrachloride and TCE. From the FBRs, groundwater is pumped through a carbon separation tank, then through a splitter box that divides the water evenly between four membrane bioreactors (MBRs) that further break down the contaminants. The MBRs have aeration capacity to provide sufficient oxygen for maintaining the aerobic biological process. The MBRs use submerged membranes for filtration. Vertically strung fibers are found in the membrane zone where a vacuum draws water through tiny pores in the fibers. The liquid is then pumped to air strippers to remove any volatile organics that have passed through the bioreactors. Solids from the MBRs are pumped to rotary drum thickeners and centrifuges for dewatering prior to lime being added to kill the bacteria and control odor. The conditioned sludge is then disposed at the Environmental Restoration Disposal Facility. The final treated water is then pumped to the injection well field. The 200 West P and T is a Leadership in Energy and Environmental Design (LEED) gold-certified facility that has an expected 70% energy cost savings over the lifetime of the plant. Fifty percent of the steel used in construction was recycled, 420 tons of recycled concrete were used, and over 75% of construction waste was diverted from landfills. The plant is only staffed one shift per day, and it uses a call-out system if the plant goes down during off-shift hours. Initial sampling results have shown that the 200 West P and T is successfully reducing contaminant levels well below the cleanup levels specified in the Record of Decision, Hanford 200 Area 200-ZP-1 Superfund Site, Benton County, Washington [1]. CHPRC and the U.S. Department of Energy are continuing to look for ways to reduce operational costs, such as testing alternative resins for removing radionuclides and finding less expensive carbon substrate sources. The benefit to others is a LEED gold-certified, 2,500 gpm P and T system that may be used as a model for other complex sites. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Theory of third-order spectroscopic methods to extract detailed molecular orientational dynamics for planar surfaces and other uniaxial systems

Functionalized organic monolayers deposited on planar two-dimensional surfaces are important systems for studying ultrafast orientational motions and structures of interfacial molecules. Several studies have successfully observed the orientational relaxation of functionalized monolayers by fluorescence depolarization experiments and recently by polarization-resolved heterodyne detected vibrational transient grating (HDTG) experiments. In this article we provide a model-independent theory to extract orientational correlation functions unique to interfacial molecules and other uniaxial systems based on polarization-resolved resonant third-order spectroscopies, such as pump-probe spectroscopy, HDTG spectroscopy, and fluorescence depolarization experiment. It will be shown (in the small beam-crossing angle limit) that five measurements are necessary to completely characterize the monolayer's motions: I{sub ∥}(t) and I{sub ⊥}(t) with the incident beams normal to the surface, I{sub ∥}(t) and I{sub ⊥}(t) with a non-zero incident angle, and a time averaged linear dichroism measurement. Once these measurements are performed, two orientational correlation functions corresponding to in-plane and out-of-plane motions are obtained. The procedure is applicable not only for monolayers on flat surfaces, but any samples with uniaxial symmetry such as uniaxial liquid crystals and aligned planar bilayers. The theory is valid regardless of the nature of the actual molecular motions on interface. We then apply the general results to wobbling-in-a-cone model, in which molecular motions are restricted to a limited range of angles. Within the context of the model, the cone angle, the tilt of the cone relative to the surface normal, and the orientational diffusion constant can be determined. The results are extended to describe analysis of experiments where the beams are not crossing in the small angle limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of the Tagger Microscope & Analysis of Spin Density Matrix Elements in gamma-p -> phi-p for the GlueX Experiment

The quark model has been successful in classifying the spectrum of mesons observed since the 1960s, however, it fails to explain some of the measured bound states. Lattice QCD predictions have shown that an excited gluonic field may contribute to the quantum numbers of the bound state and form hybrid mesons, qq-bar-g, where g is a constituent gluon. It is possible for some hybrids to possess quantum numbers forbidden by the quark model and are known as \smoking gun" hybrids due to their lack of mixing with conventional qq-bar states. The GlueX photoproduction experiment at Jefferson Lab in Newport News, VA is designed to study hybrid mesons and to map their spectrum. A 12 GeV electron beam produces 9 GeV linearly polarized photons via coherent bremsstrahlung in a diamond radiator which are incident on a liquid H2 target. In order to determine the photon energy, the use of a tagging spectrometer which measures the energy of the post-bremsstrahlung electron is required. The tagger microscope is a scintillating fiber detector designed to measure the energy of electrons corresponding to the polarized photons. The main focus of this work is the design and construction of the tagger microscope electronics as well as the calibration of the microscope within the experiment. Additionally, the analysis of the reaction gamma-p -> phi-p, where phi (1020) -> K+K-, is discussed. This analysis provides a high-level calibration for GlueX in regards to understanding the acceptance and sensitivity of the detectors to mesons with strange quark content. By studying the phi with linearly polarized photons, information on the production mechanism can be extracted. The measurement of the phi spin-density matrix elements are shown and compared with past data which are found to be in agreement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

On the Response of the Special Sensor Microwave/Imager to the Marine Environment: Implications for Atmospheric Parameter Retrievals

A reasonably rigorous basis for understanding and extracting the physical information content of Special Sensor Microwave/Imager (SSM/I) satellite images of the marine environment is provided. To this end, a comprehensive algebraic parameterization is developed for the response of the SSM/I to a set of nine atmospheric and ocean surface parameters. The brightness temperature model includes a closed-form approximation to microwave radiative transfer in a non-scattering atmosphere and fitted models for surface emission and scattering based on geometric optics calculations for the roughened sea surface. The combined model is empirically tuned using suitable sets of SSM/I data and coincident surface observations. The brightness temperature model is then used to examine the sensitivity of the SSM/I to realistic variations in the scene being observed and to evaluate the theoretical maximum precision of global SSM/I retrievals of integrated water vapor, integrated cloud liquid water, and surface wind speed. A general minimum-variance method for optimally retrieving geophysical parameters from multichannel brightness temperature measurements is outlined, and several global statistical constraints of the type required by this method are computed. Finally, a unified set of efficient statistical and semi-physical algorithms is presented for obtaining fields of surface wind speed, integrated water vapor, cloud liquid water, and precipitation from SSM/I brightness temperature data. Features include: a semi-physical method for retrieving integrated cloud liquid water at 15 km resolution and with rms errors as small as approximately 0.02 kg/sq m; a 3-channel statistical algorithm for integrated water vapor which was constructed so as to have improved linear response to water vapor and reduced sensitivity to precipitation; and two complementary indices of precipitation activity (based on 37 GHz attenuation and 85 GHz scattering, respectively), each of which are relatively insensitive to variations in other environmental parameters.

Petty, Grant W.↗

Resonant inelastic x-ray scattering study of α-RuCl 3 : a progress report

Ru M 3 -edge resonant inelastic x-ray scattering (RIXS) measurements of α-RuCl 3 with 27 meV resolution uncovers a spin-orbit exciton without noticeable splitting. Here, we extract values for the spin-orbit coupling constant (λ= 154 ± 2 meV) and trigonal distortion field energy (|Δ|< 65 meV) which support the j eff = 1/2 nature of α-RuCl 3 . We demonstrate the feasibility of M-edge RIXS for 4d systems, which offers ultra high-resolution RIXS of 4d systems until instrumentation for L-edge RIXS improves.

36 MATERIALS SCIENCE↗

Nanoporous Polymer Networks Templated by Gemini Surfactant Lyotropic Liquid Crystals

Nanoporous polymers with periodic, ordered structures have attracted significant interest for their potential applications as drug delivery vehicles, biomaterials, separations membranes, and materials for energy storage. Inducing polymer nanostructure through lyotropic liquid crystal-templated (LLC-templated) cross-linking photopolymerizations offers a promising means for morphological control at smaller length scales, which are difficult to access by other established strategies. In this paper we report the synthesis of a gemini dicarboxylate surfactant that self-assembles in water to form various aqueous LLC mesophases over a broad range of amphiphile concentrations, with an especially strong propensity to form the coveted bicontinuous double gyroid (GI) network mesophase. Aqueous GI LLCs surprisingly persist upon incorporation of as much as 10–37 wt % hexane-1,6-diol dimethacrylate (HDDMA) into the hydrophobic domains of these supramolecular surfactant assemblies, and cross-linking photopolymerization of the HDDMA unexpectedly proceeds with retention of this intricate LLC nanostructure. The nanoporous nature of the resulting templated polymers remains after surfactant removal by solvent extraction, as manifested by increased swelling ratios in water and 2-propanol as compared to isotropic materials of similar compositions. The exquisite level of control over polymer network porosity provided by templating within GI phases furnishes a promising new route toward nanostructured hydrophobic polymers.

36 MATERIALS SCIENCE↗

Recent H - ion source research and development at the Oak Ridge National Laboratory

The U.S. Spallation Neutron Source (SNS) is a state-of-the-art neutron scattering facility delivering the world's most intense pulsed neutron beams to a wide array of instruments which are used to conduct investigations in many fields of science and engineering. Neutrons are produced from spallation of liquid Hg by bombardment of short (~1 μs), intense (~35 A) pulses of protons delivered at 60 Hz by a storage ring which is fed by a high-intensity, ~1 GeV H - LINAC. This facility has operated almost continuously since 2006, with ion source performance increasing over those years, and currently providing 50–60 mA of H - ions with a duty-factor of 6% for maintenance-free runs of several months with near 100% availability. Ion source research and development at ORNL has played a key role in enabling and supporting this success: this report provides an update on some of the ongoing ion source research and development efforts which have been undertaken since the previous Negative Ion Beams and Sources (NIBS) conference in 2020. These include significant improvements to H - beam current by extraction from a larger source outlet aperture and improvements to the electron dumping system which should eliminate the gradual loss of electrode voltage over the course of a run which has occasionally impacted SNS operations. Improvement and simplification of the plasma ignition system for the external antenna ion source, a long-standing problem, was also realized. Lastly, RF coupling efficiency was measured for both the SNS internal and external antenna ion sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Changes in environmental and engineered conditions alter the plasma membrane lipidome of fractured shale bacteria

ABSTRACT Microorganisms that persist in fractured shale reservoirs cause several problems including secreting foul gases and forming biofilms. Current biocontrol measures often fail due to limited knowledge of their in situ activities. The plasma membrane protects the cell, mediates many of its critical functions, and responds to intracellular cues and ecological perturbations through physicochemical modifications. As such, it provides valuable insight into the physiological adaptation of microorganisms in disturbed environmental systems. Here, we (i) demonstrate how changes in salinity and hydraulic retention time (HRT) influence the plasma membrane intact polar lipid (IPL) chemistry of model bacterium, Halanaerobium congolense WG10, and mixed microbial consortia enriched from shale-produced fluids and (ii) elucidate adjustments in membrane IPL chemistry during biofilm growth relative to planktonic cells. We incubated H. congolense WG10 in chemostats under three salinities (7%, 13%, and 20% NaCl), operated under three HRTs (19.2, 24, and 48 h), and in drip flow biofilm reactors under the same salinity gradients. Also, mixed microbial consortia in produced fluids were enriched in triplicate chemostat vessels under three HRTs (19.2, 24, and 72 h) and biofilm reactors. Lipids were analyzed by ultra high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). Our results show that phosphatidylglycerols, cardiolipins, and phosphatidylethanolamines were predominantly enriched in planktonic H. congolense WG10 cells grown at hypersalinity (20%) compared to optimum (13%). In addition, several zwitterionic phosphatidylcholines and phosphatidylethanolamines were higher in abundance during biofilm growth. These observations suggest that microbial adaptation and biofilm formation in fractured shale are enabled by strategic plasma membrane IPL chemistry adjustments. IMPORTANCE Microorganisms inadvertently introduced into the shale reservoir during fracturing face multiple stressors including brine-level salinities and starvation. However, some anaerobic halotolerant bacteria adapt and persist for long periods of time. They produce hydrogen sulfide, which sours the reservoir and corrodes engineering infrastructure. In addition, they form biofilms on rock matrices, which decrease shale permeability and clog fracture networks. These reduce well productivity and increase extraction costs. Under stress, microbes remodel their plasma membrane to optimize its roles in protection and mediating cellular processes such as signaling, transport, and energy metabolism. Hence, by observing changes in the membrane lipidome of model shale bacteria, Halanaerobium congolense WG10, and mixed consortia enriched from produced fluids under varying subsurface conditions and growth modes, we provide insight that advances our knowledge of the fractured shale biosystem. We also offer data-driven recommendations for improving biocontrol efficacy and the efficiency of energy recovery from unconventional formations.

03 NATURAL GAS↗

Simulation of DWPF Chemical Process Cell Using a Reaction Calorimeter

The Defense Waste Processing Facility (DWPF) converts liquid radioactive waste into glass using a Sludge Receipt Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) in addition to other processes. The SRAT and SME processes can be simulated on a small-scale using the Mettler-Toledo Reaction Calorimeter (RC1). This equipment is able to automate the execution and monitoring of experiments involving nonradioactive chemical simulants. During the chemical processing of sludge in the SRAT process, foam begins to form and can foam over the reaction vessel. The current antifoam used at DWPF creates a risk of increased flammability and has a limited pH range. Usually, mercury is circulated back into the reaction vessel during the SRAT process, making it difficult to remove. To combat foam over, novel antifoams will be tested during the boil-up process using the RC1. To improve mercury extraction, 3D-printed coalescer columns will be tested within the Mercury Water Wash Tank (MWWT) of the RC1. Testing of Simulant Sludge Batch 6 (SB6) was performed to ensure: the sludge would form a stable foam at boiling during full SRAT/SME runs; the antifoam would reduce the amount of foam within the vessel The sludge and a Precipitate Reactor Feed Tank (PRFT) simulant with monosodium titanate (MST) were mixed separately, combined, and then heated to boiling. As shown below, the antifoam used was able to eliminate the foam within the vessel, as expected. The FormLabs Form2 3D Printer can be used to create roughly 3-inch tall and 1-inch diameter columns from clear and ceramic resins. The columns will utilize chemical and physical forces to draw the mercury out of a condensed offgas stream leaving the RC1 reaction vessel. These columns will be tested during full SRAT/SME runs on the basis of how well they are able to collect elemental mercury. In preparation for full-scale runs, the RC1 equipment was assembled onto a custom table and tested with water runs. The software used to control automation, iControl, has a user-friendly interface that allows the experiment to be altered as needed. An example of the data recorded during an experimental run is represented in Figure 1 below. Water runs were utilized as a way to prove if the RC1 system was functioning in the following areas: Boil-up rates, Chemical additions using pumps, Temperature readings, Balance readings, Probe readings, Offgas system, Agitation. Future Plans: Five novel antifoams will be tested during full SRAT/SME runs. The most effective antifoam will be utilized in DWPF's Chemical Process Cell. The design of the Mercury Extraction Coalescer can be further manipulated to increase the extraction of not only elemental mercury, but other heavy metals in environmental remediation processes as well.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Toward ‘Omic Scale Metabolite Profiling: A Dual Separation–Mass Spectrometry Approach for Coverage of Lipid and Central Carbon Metabolism

Although the objective of any ‘omic science is broad measurement of its constituents, such coverage has been challenging in metabolomics because the metabolome is comprised of a chemically diverse set of small molecules with variable physical properties. While extensive studies have been performed to identify metabolite isolation and separation methods, these strategies introduce bias toward lipophilic or water-soluble metabolites depending on whether reversed-phase (RP) or hydrophilic interaction liquid chromatography (HILIC) is used, respectively. Here we extend our consideration of metabolome isolation and separation procedures to integrate RPLC/MS and HILIC/MS profiling. An aminopropyl-based HILIC/MS method was optimized on the basis of mobile-phase additives and pH, followed by evaluation of reproducibility. When applied to the untargeted study of perturbed bacterial metabolomes, the HILIC method enabled the accurate assessment of key, dysregulated metabolites in central carbon pathways (e.g., amino acids, organic acids, phosphorylated sugars, energy currency metabolites), which could not be retained by RPLC. To demonstrate the value of the integrative approach, bacterial cells, human plasma, and cancer cells were analyzed by combined RPLC/HILIC separation coupled to ESI positive/negative MS detection. In this work, the combined approach resulted in the observation of metabolites associated with lipid and central carbon metabolism from a single biological extract, using 80% organic solvent (ACN:MeOH:H2O 2:2:1). It enabled the detection of more than 30,000 features from each sample type, with the highest number of uniquely detected features by RPLC in ESI positive mode and by HILIC in ESI negative mode. Therefore, we conclude that when time and sample are limited, the maximum amount of biological information related to lipid and central carbon metabolism can be acquired by combining RPLC ESI positive and HILIC ESI negative mode analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deep Learning Approaches for Predicting the Surface Tension of Ionic Liquids

Ionic liquids (ILs) are a novel class of solvents that have attracted significant attention due to their unique and tunable properties. Among their physiochemical characteristics, surface tension plays a critical role in various industrial applications including electrolytes, heat transfer fluids, and separation processes. However, because of the exploratory nature of IL design and the vast combinatorial space of possible anion–cation pairs, the experimental determination of these properties is often impractical, being both time-consuming and costly. To overcome these challenges, computational approaches are increasingly employed to develop accurate predictive models that can accelerate IL discovery and design. In this study, we present two deep learning (DL) models for predicting the surface tension of ILs across a broad temperature range at a constant pressure. The models use simplified molecular input line entry system, SMILES, representations of ILs to extract molecular features as inputs. Both DL models demonstrate excellent agreement with experimental data, achieving an R 2 value of 0.990 and a root-mean-square error of 0.792 mN/m. In conclusion, these results offer valuable insights for the rapid screening and rational design of ILs with tailored surface tension values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of scintillation light dependence on Liquid Argon purity in the ICARUS detector

Previous studies have investigated the correlation between impurities concentration in Liquid Argon (LAr) and the temporal evolution of either the slow scintillation decay time or the light yield.These impurities typically consist of various molecular species. Electronegative contaminants directly affect electron drift and photon production, while other molecules, such as nitrogen (N$_{2}$), can influence LAr scintillation properties without necessarily affecting electron lifetime.Many current and future neutrino and dark-matter experiments use LAr detectors. This study aims to evaluate the measured electron lifetime in relation to the timing characteristics of the scintillation light signal in the SBN ICARUS detector at Fermi National Accelerator Laboratory. The ICARUS detector consists of two cryostats that have shown different behaviors in the measured electron lifetime over the years. In particular, this study addresses the use of data collected under varying purity conditions in the two cryostats and presents the methodology used to extract scintillation timing characteristics and their correlation with LAr purity.

Saia, C. [Catania Astrophys. Observ.] (ORCID:00090↗

Polarization transfer observables in elastic electron-proton scattering at Q 2 = 2.5 , 5.2, 6.8, and 8.5 GeV 2

In this paper, interest in the behavior of nucleon electromagnetic form factors at large momentum transfers has steadily increased since the discovery, using polarization observables, of the rapid decrease of the ratio G p E /G p M of the proton's electric and magnetic form factors for momentum transfers Q 2 ≳ 1 GeV 2 , in strong disagreement with previous extractions of this ratio using the traditional Rosenbluth separation technique. The GEp-III and GEp-2$\gamma$ experiments were carried out in Jefferson Lab's (JLab's) Hall C from 2007-2008, to extend the knowledge of $G_E^p/G_M^p$ to the highest practically achievable $Q^2$ and to search for effects beyond the Born approximation in polarization transfer observables of elastic $\vec{e}p$ scattering. This article reports an expanded description of the common experimental apparatus and data analysis procedure, and the results of a final reanalysis of the data from both experiments, including the previously unpublished results of the full-acceptance data of the GEp-2$\gamma$ experiment. The Hall C High Momentum Spectrometer detected and measured the polarization of protons recoiling elastically from collisions of JLab's polarized electron beam with a liquid hydrogen target. A large-acceptance electromagnetic calorimeter detected the elastically scattered electrons in coincidence to suppress inelastic backgrounds. The final GEp-III data are largely unchanged relative to the originally published results. The statistical uncertainties of the final GEp-2$\gamma$ data are significantly reduced at $\epsilon = 0.632$ and $0.783$ relative to the original publication. The decrease with $Q^2$ of $G_E^p/G_M^p$ continues to $Q^2 = 8.5$ GeV$^2$, but at a slowing rate relative to the approximately linear decrease observed in earlier Hall A measurements. At $Q^2 = 2.5$ GeV$^2$, the proton form factor ratio $G_E^p/G_M^p$ shows no statistically significant $\epsilon$-dependence, as expected in the Born approximation. The ratio $P_\ell/P_\ell^{Born}$ of the longitudinal polarization transfer component to its Born value shows an enhancement of roughly 1.7\% at $\epsilon = 0.783$ relative to $\epsilon = 0.149$, with $\approx 2.2\sigma$ significance based on the total uncertainty, implying a similar effect in the transverse component $P_t$ that cancels in the ratio $R$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Multi-Dimensional Measurements of Combustion Species in Flame Tube and Sector Gas Turbine Combustors

The higher temperature and pressure cycles of future aviation gas turbine combustors challenge designers to produce combustors that minimize their environmental impact while maintaining high operation efficiency. The development of low emissions combustors includes the reduction of unburned hydrocarbons, smoke, and particulates, as well as the reduction of oxides of nitrogen (NO(x)). In order to better understand and control the mechanisms that produce emissions, tools are needed to aid the development of combustor hardware. Current methods of measuring species within gas turbine combustors use extractive sampling of combustion gases to determine major species concentrations and to infer the bulk flame temperature. These methods cannot be used to measure unstable combustion products and have poor spatial and temporal resolution. The intrusive nature of gas sampling may also disturb the flow structure within a combustor. Planar laser-induced fluorescence (PLIF) is an optical technique for the measurement of combustion species. In addition to its non-intrusive nature, PLIF offers these advantages over gas sampling: high spatial resolution, high temporal resolution, the ability to measure unstable species, and the potential to measure combustion temperature. This thesis considers PLIF for in-situ visualization of combustion species as a tool for the design and evaluation of gas turbine combustor subcomponents. This work constitutes the first application of PLIF to the severe environment found in liquid-fueled, aviation gas turbine combustors. Technical and applied challenges are discussed. PLIF of OH was used to observe the flame structure within the post flame zone of a flame tube combustor, and within the flame zone of a sector combustor, for a variety of fuel injector configurations. OH was selected for measurement because it is a major combustion intermediate, playing a key role in the chemistry of combustion, and because its presence within the flame zone can serve as a qualitative marker of flame temperature. All images were taken in the environment of actual engines during flight, using actual jet fuel. The results of the PLIF study led directly to the modification of a fuel injector.

Hicks, Yolanda Royce↗