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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 235 records · Page 13

Thruster Injector Faceplate Testing in Support of the Aerojet Rocket-Based Combined Cycle (RBCC) Concept

To satisfy RBCC rocket thruster requirements of high performance and a minimum amount of free hydrogen at plume boundary, a new impinging injector element using gaseous hydrogen and gaseous oxygen as the propellants has been designed. Analysis has shown that this injector design has potential to provide a high specific impulse (Isp) while minimizing the amount of free hydrogen that is available to be burned with incoming secondary flow. Past studies and test programs have shown that gas/gas-impinging elements typically result in high injector face temperatures due to combustion occurring close to the face. Since this design is new, there is no hot fire experience with this element. Objectives of this test program were to gain experience and hot fire test data on this new rocket thruster element design and injector faceplate pattern. Twenty-two hot fire tests were run with maximum mixture ratio (MR) and chamber pressure (Pc) obtained at 7.25 and 1,822 psia, respectively. Post-test scanning microscope (SEM) images show only slight faceplate erosion during testing. This injector element design performed well and can be operated at design conditions: (1) Pc of 2,000 psia and MR of 7.0 and (2) Pc of 1,000 psia and MR of 5.0.

Fazah, M. M.↗

ATOMIC Simulations and Experimental Data for Sodium and Copper Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1]. Our overall suite of simulations contains 12 sets of simulations: training and validation sets of simulations for each of two resolutions of each of sodium, copper, and mixtures of the two. The training data were produced using a 500-run design that varies input parameters temperature (T), electron density (Ne), proportion of sodium (pNa), and proportion of copper (pCu). The latter two variables sum to one and are unused in the single-element simulations. The validation data was produced with a 25-run design. The coarse simulations produce spectra over a range of 240nm - 880nm that roughly mimics the range collected by the ChemCam instrument on the Mars rover Curiosity. The fine resolution simulations produce spectra over a range of 550nm to 600nm and were produced to mimic the included experimental results. The experimental results cover four mixtures of sodium and copper. All data sets are kept in zip files whose names indicate the elemental composition (NaCu, Na, or Cu), resolution (coarse or fine), and purpose (training or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. See attached abstract for figures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Material tradeoffs to minimize flooding reactivity

In the GE 100 KWe SP-100 design, the array of fuel pins in the core was surrounded by a thin neutron barrier made of a mixture of Nb-1 percent Zr and 20 percent B4C. The purpose of this barrier was to prevent the return to the reactor of thermalized neutrons in the event of a reactor flooding accident. Neutronically, the barrier produced a reduction in k sub eff of 15 percent. However, a mixture of Nb-1 percent Zr and B4C is a development item and may not be possible to produce. Several alternatives to this design were investigated. These include the use of W-26 percent Re for the fuel barrier and the introduction of fuel pin ducts made of Ta-8 percent W-2 percent Hf, Hf-10 percent Nb or pure Re. The use of W-26 percent Re for the fuel barrier material in place of W, and the use of T111, Hf-10 percent Nb, or Re duct material in place of Nb-1 percent Zr or Nb-1 percent Zr-20 percent B4C were found to substantially decrease k sub eff in the flooding situation. The best choice neutronically for duct material is Hf-10 percent Nb, because of its small impact on the k sub eff of the normal core.

Protsik, R.↗

Investigation of gaseous propellant combustion and associated injector/chamber design guidelines

Injector design criteria are provided for gaseous hydrogen-gaseous oxygen propellants. Design equations and procedures are presented which will allow an injector-chamber designer to a priori estimate of the performance, compatibility and stability characteristics of prototype injectors. The effects of chamber length, element geometry, thrust per element, mixture ratio, impingement angle, and element spacing were evaluated for four element concepts and their derivatives. The data from this series of tests were reduced to a single valued mixing function that describes the mixing potential of the various elements. Performance, heat transfer and stability data were generated for various mixture ratios, propellant temperatures, chamber pressures, contraction ratios, and chamber lengths. Applications of the models resulted in the design of procedures, whereby the performance and chamber heat flux can be calculated directly, and the injector stability estimated in conjunction with existing models.

Calhoon, D. F.↗

Orbit Transfer Vehicle (OTV) engine study, phase "A" extension 2

The operation of the Advanced Expander Cycle OTV engine was evaluated at high mixture ratios, and intermediate and low thrust levels to establish the impact upon the engine design and costs, and/or operating characteristics. The engine operation was analyzed at tank head and pumped idle conditions with the nozzle extension retracted. The engine performance, weight, and envelope parametrics data were expanded to include mixture ratios of 7.5 and 8.0.

Christensen, K. L.↗

Space Power Free-Piston Stirling Engine Scaling Study

The design feasibility study is documented of a single cylinder, free piston Stirling engine/linear alternator (FPSE/LA) power module generating 150 kW-electric (kW sub e), and the determination of the module's maximum feasible power level. The power module configuration was specified to be a single cylinder (single piston, single displacer) FPSE/LA, with tuning capacitors if required. The design requirements were as follows: (1) Maximum electrical power output; (2) Power module thermal efficiency equal to or greater than 20 percent at a specific mass of 5 to 8 kg/kW(sub e); (3) Heater wall temperature/cooler wall temperature = 1050 K/525 K; (4) Sodium heat-pipe heat transport system, pumped loop NaK (sodium-potassium eutectic mixture) rejection system; (5) Maximum power module vibration amplitude = 0.0038 cm; and (6) Design life = 7 years (60,000 hr). The results show that a single cylinder FPSE/LA is capable of meeting program goals and has attractive scaling attributes over the power range from 25 to 150 kW(sub e). Scaling beyond the 150 kW(sub e) power level, the power module efficiency falls and the power module specific mass reaches 10 kg/kW(sub e) at a power output of 500 kW(sub e). A discussion of scaling rules for the engine, alternator, and heat transport systems is presented, along with a detailed description of the conceptual design of a 150 kW(sub e) power module that meets the requirements. Included is a discussion of the design of a dynamic balance system. A parametric study of power module performance conducted over the power output range of 25 to 150 kW(sub e) for temperature ratios of 1.7, 2.0, 2.5, and 3.0 is presented and discussed. The results show that as the temperature ratio decreases, the efficiency falls and specific mass increases. At a temperature ratio of 1.7, the 150 kW(sub e) power module cannot satisfy both efficiency and specific mass goals. As the power level increases from 25 to 150 kW(sub e) at a fixed temperature ratio, power module efficiency is seen to increase slightly, but at the expense of increased specific mass. An empirical equation relating power module thermal efficiency as a function of power module specific mass, power output, and temperature ratio is developed. Alternative configurations to the single cylinder, direct coupled linear alternator approach are also evaluated, but are shown to have technical drawbacks that lessen their attractiveness. The dynamic balance assembly mass (moving mass and structure) represents 20 to 30 percent of the total single cylinder power module mass. Joining two modules in a balanced opposed configuration eliminates the need for the balancer, and a hot end junction can be made without significant addition of structural mass. Recommendations are made for evaluation of advanced heat pipe concepts, tests of radial flow heat exchangers, and evaluation of high temperature alternator materials.

Jones, D.↗

ATOMIC Simulations and Experimental Data for CaCO3 Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in the single-element simulations. The validation data was produced with a 80-run design shown in Figure 2. The training and validation simulation outputs for the 4-element simulations for the mixture and for the single element calcium are shown as sample simulations in Figures 3 and 4 respectively. The simulations produce spectra over a range of 190nm - 950nm that roughly mimics the range collected by the SciAps Z-300 LIBS instrument that was used for the experimental data. The measured spectra for a CaCO3 (which may include contribution from Earth's atmosphere) in the experiment is shown in in Figure 5. All files are kept in directories whose names indicate the elemental composition (CaCO3, Ca, C, O, or N), number of elements (3 or 4), and purpose (training, which is not labeled in the file name, or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. [1] J Colgan, EJ Judge, DP Kilcrease, and JE Barefield II. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65{73}, 2014.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures

A paradigm shift in chemical risk assessment is emphasizing mixture testing over single compound analysis, eliminating animal testing, and adopting advanced modeling approaches to understand mixture activity profiles. However, existing computational models largely focus on single chemicals, with few effective solutions for modeling complex mixtures that account for synergistic or antagonistic effects and multiple Modes of Action (MoA). Conventional methods like concentration addition (CA) and independent action (IA) are insufficient for this task as they are designed for simplistic interactions and struggle to account for the dynamic and multifaceted nature of chemical mixtures, such as overlapping MoA and non-linear interactions. Finch offers a novel approach utilizing deep learning (DL) embeddings and multi-task quantitative structure-activity relationship (QSAR) models to improve chemical exposure prediction. By leveraging molecular descriptors, physiochemical properties, and large language model (LLM) embeddings from SMILES inputs, Finch preserves critical information in a latent space thereby enhancing predictive accuracy. The multi-task learning aspect of Finch is highly advantageous, as it simultaneously optimizes multiple loss functions, leveraging all available data across tasks to develop generalized representations that effectively capture complex ingredient interactions within mixtures.

59 BASIC BIOLOGICAL SCIENCES↗

Computing Properties Of Chemical Mixtures At Equilibrium

Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

Mcbride, B. J.↗

Balloon Design Software

PlanetaryBalloon Version 5.0 is a software package for the design of meridionally lobed planetary balloons. It operates in a Windows environment, and programming was done in Visual Basic 6. By including the effects of circular lobes with load tapes, skin mass, hoop and meridional stress, and elasticity in the structural elements, a more accurate balloon shape of practical construction can be determined as well as the room-temperature cut pattern for the gore shapes. The computer algorithm is formulated for sizing meridionally lobed balloons for any generalized atmosphere or planet. This also covers zero-pressure, over-pressure, and super-pressure balloons. Low circumferential loads with meridionally reinforced load tapes will produce shapes close to what are known as the "natural shape." The software allows for the design of constant angle, constant radius, or constant hoop stress balloons. It uses the desired payload capacity for given atmospheric conditions and determines the required volume, allowing users to design exactly to their requirements. The formulations are generalized to use any lift gas (or mixture of gases), any atmosphere, or any planet as described by the local acceleration of gravity. PlanetaryBalloon software has a comprehensive user manual that covers features ranging from, but not limited to, buoyancy and super-pressure, convenient design equations, shape formulation, and orthotropic stress/strain.

Farley, Rodger↗

Behavior of a Salt Water Solution Near the Critical Point Under Microgravity Conditions

The Supercritical Water Mixture (SCWM) experiment conducted on the International Space Station (ISS) is designed to study a salt-water solution in the vicinity of the critical transition with a test cell filled with Na2SO4 (aq) 0.5-w. This salt is a Type II salt which undergoes a dramatic decrease in solubility past waters critical point. The paper discusses the liquid-vapor-salt distribution in the test cell for subcritical, trans-critical, and supercritical regimes. In 0-g, the vapor-liquid interface manifests itself by the presence of a large single vapor bubble that is flattened between the two windows. In contrast with pure water, the vapor bubble remains centered in the test cell and is stable for temperatures up to Tc - 50 mK. The processes leading to critical transition during heat-up, as marked by the break-up of the vapor bubble, depends on the applied heating rate. For temperature ramps 1 mKmin, the bubble interface begins to breakup with the formation of a large number of smaller bubbles. For larger temperature ramps (10mKmin), temperature gradients arise in the cell pushing the bubble toward a window surface. As the critical threshold is crossed small variations in cell temperature ( 1 mK) cause an observable spatial variation in density. However, this spatial variation is not discernible as the temperature is increased further into the supercritical regime. The salt precipitation in the vicinity of the critical crossing appears to be heterogeneous in nature with precipitates observable on the cell windows. Direct imaging as well as light scattering indicate a hexagonal structure of the precipitated salt crystals in the near critical regime. The salt deposition is not fully reversible as the temperature is reduced due to window corrosion effects which traps some of the precipitated salt. Critical temperatures as high as 1.9 K above the value for pure water (647.25 K) have been measured. Finally, results on the critical transition phenomena in the presence of an imposed temperature gradient, demonstrating the remarkable stability of the central bubble, are also presented.

near-critical↗

Evaluating Lithium-Lead Mixtures for Increased Tritium Breeding in Fusion Energy Blanket Systems: Exploring the Impact of Composition and Temperature

This project investigates hypo- and hyper-eutectic liquid lithium-lead (PbLi) mixtures as a coolant in fusion blanket systems, with a focus on testing the compatibility of compositions with better tritium breeding ratios (TBR). The 12-month study concentrates on static corrosion experiments, comparing silicon carbide (SiC) corrosion rates in Li-rich and eutectic Li-Pb mixtures, and examining interactions between Mo and PbLi. The research seeks to determine the maximum operating temperatures for this material combination, acknowledging the balance between Li-Pb melting temperature and achievable TBR to unlock new opportunities for blanket design. This work lays the groundwork for future collaboration between Kyoto Fusioneering and Oak Ridge National Laboratory (ORNL). Findings could enhance the TBR of fusion blanket designs, and impact fusion energy development by confirming material compatibility between different Li-Pb mixtures with SiC and Mo at higher temperatures, including at temperatures relevant for very high-temperature blankets (1,000 °C), which could enable higher electricity conversion efficiencies and commercial applications using process heat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ANALYSIS OF CRYOGENIC PROPELLANT FEED SYSTEMS FOR ELECTROTHERMAL ENGINES.

An analytical investigation was made of the problems associated with the long-term storage and control of flow of cryogenic propellants for electrothermal engines. Storage of 35 to 174 pounds of propellant for three years is made difficult by the high ratio of surface area to storage tank volume, and the resulting high rate of heat leak. Vented and non-vented storage, storage as high pressure gas, and the use of refrigeration were considered. Recommended storage methods are: for ethane and ammonia vented storage - by venting propellant stored in excess of mission requirements; for hydrogen and helium - by non-vented storage of cold supercritical vapor; and for methane by storage as a non-vented two-phase mixture. The optimum propellant density in the storage tank and optimum insulation thickness were also determined. Design charts were developed for hydrogen and helium, for estimating the maximum pressure expected in non-vented storage tanks, as function of mission requirements. Separation of the constituent phases of liquid-vapor mixtures is achieved by throttling the two-phase mixture to a lower pressure (and temperature) and vaporizing the liquid in the mixture by heat exchange with the contents of the storage tank. The time limitations for continuous use of this method are discussed. Linde super insulations SI-44 or SI -91 are recommended for insulation. Precooling the insulation to temperatures below the steady state level with cold helium vapor before or during fueling of the storage tank eliminates the flow of heat to the tank contents during countdown and take-off. The masses, sizes, and power requirements of the recommended systems are low. The controls are simple and reliable. From the equations and charts in this report the components of the system for a particular mission can be sized. Recommendations are given for experimental work required for the development and testing of such components.

ELECTROTHERMAL ENGINE↗

Methanol as a soot reducer in a turbulent swirling burner

The combined effect of using methanol as a fuel additive together with a prototype multifuel injector has been evaluated with regard to soot formation in a tubular laboratory burner with a turbulent swirl stabilized diffusion flame. Kerosene, ERBS fuel and Blending Stock with approximately 14,12.8 and 10.3 wt pct of hydrogen respectively were characterized in terms of soot loading at the axial positions Z/D = 2.5 and 4.0 and normalized radius r/R = + or 0.67. Mixtures of ERBS fuel and Blending Stock with 15 and 7.5 wt pct of methanol were also characterized in the same way. Measurements with the plain fuels showed a drastic reduction in soot formation, in the order of one hundred and fifty fold decrease, due to the new injector design. Further reductions by a factor of 2 and 1.5 were accomplished with the mixtures of 15 and 7.5 wt pct of methanol respectively.

Izquierdo, A. J.↗

Improving Miscibility of Polymer Donor and Polymer Acceptor by Reducing Chain Entanglement for Realizing 18.64 % Efficiency All Polymer Solar Cells

All-polymer solar cells have experienced rapid development in recent years by the emergence of polymerized small molecular acceptors (PSMAs). However, the strong chain entanglements of polymer donors (P D s) and polymer acceptors (P A s) decrease the miscibility of the resulting polymer mixtures, making it challenging to optimize the blend morphology. Herein, we designed three P A s, namely PBTPICm-BDD, PBTPICγ-BDD and PBTPICF-BDD, by smartly using a BDD unit as the polymerized unit to copolymerize with different Y-typed non-fullerene small molecular acceptors (NF-SMAs), thus achieving a certain degree of distortion and giving the polymer system enough internal space to reduce the entanglements of the polymer chains. Such effects increase the chances of the P D being interspersed into the acceptor material, which improve the solubility between the P D and P A . The PBTPICγ-BDD and PBTPICF-BDD displayed better miscibility with PBQx-TCl, leading to a well optimized morphology. As a result, high power conversion efficiencies (PCEs) of 17.50 % and 17.17 % were achieved for PBQx-TCl : PBTPICγ-BDD and PBQx-TCl : PBTPICF-BDD devices, respectively. In conclusion, with the addition of PYFT-o as the third component into PBQx-TCl : PBTPICγ-BDD blend to further extend the absorption spectral coverage and finely tune microstructures of the blend morphology, a remarkable PCE of 18.64 % was realized finally.

36 MATERIALS SCIENCE↗

Linear Viscoelastic Properties of Putative Cyclic Polymers Synthesized by Reversible Radical Recombination Polymerization (R3P)

Linear viscoelastic properties in both melt and solution states are reported for a series of poly(3,6-dioxa-1,8-octanedithiol) (polyDODT) made by reversible radical recombination polymerization (R 3 P) under conditions designed to produce linear (LDODT), cyclic (RDODT) and linear-cyclic mixtures (LRDODT). PolyDODT is amorphous (T g < -50 °C) and highly flexible (entanglement molecular weight M e,lin ≈ 1850 g/mol for LDODT). PolyDODT’s low T g and low M e,lin enable characterization over a wide dynamic range and a wide range of dimensionless weight-average molecular weight Z w = M w /M e,lin . Measurements at temperatures from -57 °C to 100 °C provide up to 18 deades of reduced frequency, which is necessary to characterize RDODT melts with Z w from 23 to 300. The two highest molecular weight polymers in the present RDODT series have such high M w (406k and 556k g/mol) that mass spectrometry, NMR spectroscopy, and even chemical assays for chain ends are unable to rule out up to 2 mol% linear contaminant. By studying the samples in solution (using dilution to reduce Z w ) we could compare their dynamics with those of previously established high-purity polystyrene (PS) rings (limited to Z w ≤ 13.6). RDODT solutions with Z w < 15 (concentrations <5wt% for RDODT-406k and 556k) have dynamic moduli G^* that accord with LCCC-purified PS rings in terms of the frequency dependence (including the absence of a plateau), the progression of shapes of G* as a function of Z w , and the linear scaling of their zero-shear viscosity η0 with M w . The shape of G* as a function of Z w for solutions of RDODT-406k and -556k also accord with lower M w RDODT melts (which have ≤ 1.3mol% linear contaminant). Thus, measurement of the linear viscoelastic properties of appropriate concentrations of high M w (>200k g/mol) putative cyclic polymers, in which linear chains evade spectroscopic detection, may provide an alternative means (though not fully proven) of validation of sample purity. When Z w > 15 (including all seven RDODT melts and eight of their solutions), G* has a rubbery plateau. This suggests that the onset of entanglement-like behavior in rings requires 4-5-fold greater Z w than is required for linear chains. Further, the plateau moduli of RDODT samples are indistinguishable from G N o of the corresponding LDODT (melt or matched-concentration solutions). In entangled linear polymers, the observation that G N o is independent of Z w follows from limitations on lateral fluctuations due to neighboring chains becoming independent of position along a given chain. The present results for RDODT suggest that this holds for sufficiently long endless chains, too. While the RDODT have the same G N o as entangled LDODT, when Z w > 60 the terminal relaxation, if reached at all, of RDODT extends to orders of magnitude lower frequency than an entangled linear polymer of the same Z w . Consequently, the viscosity of RDODT with Z w > 60 increases with Z w much more strongly than the 3.4-power observed for entangled linear polymers. Lastly, these novel polymers, with disulfide-linked backbone and broad relaxation time distribution may prove important in relation to biodegradable elastomers and materials with exceptional low-frequency dissipation, extending at least 12 decades below the onset of the rubbery plateau.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Exhaled breath condensate profiles of U.S. Navy divers following prolonged hyperbaric oxygen (HBO) and nitrogen-oxygen (Nitrox) chamber exposures

Prolonged exposure to hyperbaric hyperoxia can lead to pulmonary oxygen toxicity (PO 2 tox). PO 2 tox is a mission limiting factor for special operations forces divers using closed-circuit rebreathing apparatus and a potential side effect for patients undergoing hyperbaric oxygen (HBO) treatment. In this study, we aim to determine if there is a specific breath profile of compounds in exhaled breath condensate (EBC) that is indicative of the early stages of pulmonary hyperoxic stress/PO 2 tox. Using a double-blind, randomized 'sham' controlled, cross-over design 14 U.S. Navy trained diver volunteers breathed two different gas mixtures at an ambient pressure of 2 ATA (33 fsw, 10 msw) for 6.5 h. One test gas consisted of 100% O 2 (HBO) and the other was a gas mixture containing 30.6% O 2 with the balance N 2 (Nitrox). The high O 2 stress dive (HBO) and low O 2 stress dive (Nitrox) were separated by at least seven days and were conducted dry and at rest inside a hyperbaric chamber. EBC samples were taken immediately before and after each dive and subsequently underwent a targeted and untargeted metabolomics analysis using liquid chromatography coupled to mass spectrometry (LC-MS). Following the HBO dive, 10 out of 14 subjects reported symptoms of the early stages of PO 2 tox and one subject terminated the dive early due to severe symptoms of PO 2 tox. No symptoms of PO 2 tox were reported following the nitrox dive. A partial least-squares discriminant analysis of the normalized (relative to pre-dive) untargeted data gave good classification abilities between the HBO and nitrox EBC with an AUC of 0.99 (±2%) and sensitivity and specificity of 0.93 (±10%) and 0.94 (±10%), respectively. Furthermore, the resulting classifications identified specific biomarkers that included human metabolites and lipids and their derivatives from different metabolic pathways that may explain metabolomic changes resulting from prolonged HBO exposure.

59 BASIC BIOLOGICAL SCIENCES↗

Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III

Presented and discussed here is the implementation of a software solution that provides prompt X-ray diffraction data analysis during fast dynamic compression experiments conducted within the dynamic diamond anvil cell technique. It includes efficient data collection, streaming of data and metadata to a high-performance cluster (HPC), fast azimuthal data integration on the cluster, and tools for controlling the data processing steps and visualizing the data using the DIOPTAS software package. This data processing pipeline is invaluable for a great number of studies. The potential of the pipeline is illustrated with two examples of data collected on ammonia–water mixtures and multiphase mineral assemblies under high pressure. The pipeline is designed to be generic in nature and could be readily adapted to provide rapid feedback for many other X-ray diffraction techniques, e.g. large-volume press studies, in situ stress/strain studies, phase transformation studies, chemical reactions studied with high-resolution diffraction etc.

97 MATHEMATICS AND COMPUTING↗