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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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NASA NTRS1981

The radiolysis and radioracemization of amino acids on silica surfaces

Results are presented of experiments on the radioracemization of amino acids in the presence of silica surfaces such as may have been found on the prebiotic earth. L-leucine and a DL-leucine mixture deposited on samples of 1-quartz and an amorphous silica preparation (Syloid 63) was subjected to Co-60 gamma-ray irradiation, then analyzed by gas chromatography to determine the radiolysis and racemization rates. The quartz surface is found to have a marginal efficacy in enhancing radiolysis when compared with a crystalline L-leucine control, although enhancing radioracemization symmetrically by a factor of two. Both the radiolysis and radioracemization of L-leucine and DL-leucine on a Syloid-63 silica surface are observed to increase with increasing radiation dose, and to be substantially greater than in the crystalline controls. Additional experiments with the nonprotein amino acid isovaline deposited on Syloid 63 confirm the greater radiolysis susceptibility of amino acids deposited on silica with respect to the crystalline state, although racemization is not observed. The observations suggest that the presence of a silica surface would have a deleterious effect on any mechanism for the origin of molecular chirality relying on stereoselective beta-radiolysis.

Bonner, W. A.↗

DOE OSTI2015

Strategies for obtaining long constant-pressure test times in shock tubes

Several techniques have been developed for obtaining long, constant-pressure test times in reflected shock wave experiments in a shock tube, including the use of driver inserts, driver gas tailoring, helium gas diaphragm interfaces, driver extensions, and staged driver gas filling. Here, we detail these techniques, including discussion on the most recent strategy, staged driver gas filling. Experiments indicate that this staged filling strategy increases available test time by roughly 20 % relative to single-stage filling of tailored driver gas mixtures, while simultaneously reducing the helium required per shock by up to 85 %. This filling scheme involves firstly mixing a tailored helium–nitrogen mixture in the driver section as in conventional driver filling and, secondly, backfilling a low-speed-of-sound gas such as nitrogen or carbon dioxide from a port close to the end cap of the driver section. Using this staged driver gas filling, in addition to the other techniques listed above, post-reflected shock test times of up to 0.102 s (102 ms) at 524 K and 1.6 atm have been obtained. Spectroscopically based temperature measurements in non-reactive mixtures have confirmed that temperature and pressure conditions remain constant throughout the length of these long test duration trials. Finally, these strategies have been used to measure low-temperature n-heptane ignition delay times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Microporous metal organic framework [M{sub 2}(hfipbb){sub 2}(ted)] (M=Zn, Co; H{sub 2}hfipbb=4,4-(hexafluoroisopropylidene)-bis(benzoic acid); ted=triethylenediamine): Synthesis, structure analysis, pore characterization, small gas adsorption and CO{sub 2}/N{sub 2} separation properties

Carbon dioxide is a greenhouse gas that is a major contributor to global warming. Developing methods that can effectively capture CO{sub 2} is the key to reduce its emission to the atmosphere. Recent research shows that microporous metal organic frameworks (MOFs) are emerging as a promising family of adsorbents that may be promising for use in adsorption based capture and separation of CO{sub 2} from power plant waste gases. In this work we report the synthesis, crystal structure analysis and pore characterization of two microporous MOF structures, [M{sub 2}(hfipbb){sub 2}(ted)] (M=Zn (1), Co (2); H{sub 2}hfipbb=4,4-(hexafluoroisopropylidene)-bis(benzoic acid); ted=triethylenediamine). The CO{sub 2} and N{sub 2} adsorption experiments and IAST calculations are carried out on [Zn{sub 2}(hfipbb){sub 2}(ted)] under conditions that mimic post-combustion flue gas mixtures emitted from power plants. The results show that the framework interacts with CO{sub 2} strongly, giving rise to relatively high isosteric heats of adsorption (up to 28 kJ/mol), and high adsorption selectivity for CO{sub 2} over N{sub 2}, making it promising for capturing and separating CO{sub 2} from CO{sub 2}/N{sub 2} mixtures. - Graphical abstract: Microporous [Zn{sub 2}(hfipbb){sub 2}(ted)] demonstrates high adsorption selectivity for CO{sub 2} over N{sub 2} under conditions that mimic flue gas mixtures. Highlights: ► Two new porous MOFs were synthesized and characterized by rational design. ► The small pore size leads to greatly enhanced CO{sub 2}–MOF interaction. ► High adsorption selectivity of the Zn–MOF for CO{sub 2} over N{sub 2} is achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Adaptive laboratory evolution and genetic engineering improved terephthalate utilization in Pseudomonas putida KT2440

Poly(ethylene terephthalate) (PET) is one of the most ubiquitous plastics and can be depolymerized through biological and chemo-catalytic routes to its constituent monomers, terephthalic acid (TPA) and ethylene glycol (EG). TPA and EG can be re-synthesized into PET for closed-loop recycling or microbially converted into higher-value products for open-loop recycling. Here, in this study, we expand on our previous efforts engineering and applying Pseudomonas putida KT2440 for PET conversion by employing adaptive laboratory evolution (ALE) to improve TPA catabolism. Three P. putida strains with varying degrees of metabolic engineering for EG catabolism underwent an automation-enabled ALE campaign on TPA, a TPA and EG mixture, and glucose as a control. ALE increased the growth rate on TPA and TPA-EG mixtures by 4.1- and 3.5-fold, respectively, in approximately 350 generations. Evolved isolates were collected at the midpoints and endpoints of 39 independent ALE experiments, and growth rates were increased by 0.15 and 0.20 h -1 on TPA and a TPA-EG, respectively, in the best performing isolates. Whole-genome re-sequencing identified multiple converged mutations, including loss-of-function mutations to global regulators gacS, gacA, and turA along with large duplication and intergenic deletion events that impacted the heterologously-expressed tphAB II catabolic genes. Reverse engineering of these targets confirmed causality, and a strain with all three regulators deleted and second copies of tphAB II and tpaK displayed improved TPA utilization compared to the base strain. Taken together, an iterative strain engineering process involving heterologous pathway engineering, ALE, whole genome sequencing, and genome editing identified five genetic interventions that improve P. putida growth on TPA, aimed at developing enhanced whole-cell biocatalysts for PET upcycling.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Small-angle neutron scattering study of a dense microemulsion system formed with an ionic liquid

Mixtures of water, octane and 1-octanol with 1-tetradecyl-3-methylimidazolium chloride (C14MIM·Cl), often referred to as a surface active ionic liquid (SAIL), form water-in-oil microemulsions that have potential application as extraction media for various metal ions. Here in this work, we present a structural study by small-angle neutron scattering (SANS) of dense microemulsions formed by surfactant-rich mixtures of these four compounds to understand how the SAIL can be used to tune the structures and properties of the microemulsions. The SANS experiments revealed that the microemulsions formed are composed of two phases, a water-in-oil microemulsion and a bicontinuous microemulsion, which becomes the dominant phase at high surfactant concentration. In this concentration regime, the surfactant film becomes more rigid, having a higher bending modulus that results from the parallel stacking of the imidazolium ring of the SAIL. At lower surfactant concentrations, the molecular packing of the SAIL does not change with the water content of the microemulsion. Finally, the results presented here correlate well with previously observed changes in the interaction between the IL cation and metal ions (Y. Tong, L. Han and Y. Yang, Ind. Eng. Chem. Res., 2012, 51, 16438–16443), while the capacity of the microemulsion system for water remains high enough for using the system as an extraction medium.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Final Technical Report on Fluoride Salt Study

This report fulfills the Level 3 Milestone No. M3FT-15IN0311022 titled, “Uranium Electrorefining Using Fluoride Salt” within the Department of Energy (DOE) Work Package No. FT-15IN031102 titled, “U/TRU Codeposition and Fluoride Salt Studies – INL”. This work package falls under the Fuel Cycle Research and Development (FCR&D) Materials Recovery and Waste Form Development (MRWFD) Program 1.02.03.11 titled “Domestic Echem”. The electrorefining of uranium in a LiF-NaF-KF, or FLiNaK, salt containing UF 3 has been performed. Several gram-scale electrodeposits of uranium were collected exhibiting a dendritic morphology similar to uranium electrorefining in chloride salts. Additionally, cyclic voltammetry experiments have been performed at 773 K in FLiNaK-UF 4 , FLiNaK-UF 3 , and FLiNaK-UF 3 -LaF 3 salt mixtures to analyze the feasibility of electrorefining uranium in the FLiNaK salt containing lanthanides. Results are promising, showing a 0.48 V potential window between uranium and lanthanum depositions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

An Integrated High Pressure SOFC and Premixed Compression Ignition (PCI) Engine System

Components for a transformative, high pressure, intermediate temperature solid oxide fuel cell (SOFC) and premixed compression ignition (PCI) engine system were developed. The resulting system is a 1 MWe natural gas fueled hybrid SOFC and reciprocating internal combustion engine system capable of achieving over 70% electrical efficiency at a cost of $0.87/W. To achieve 70% electric efficiency, the SOFC system operates at 80% fuel utilization; however, when operating at this high level of fuel utilization, fuel to the engine (anode tailgas) is extremely dilute. Accordingly, a substantial portion of the effort focused on development and assessment of the combustion strategy capable of consuming this dilute fuel mixture. The engine testing effort showed that pre-chamber assisted compression ignition provides the best combination of controllability, efficiency and emissions. The engine experiments showed that high efficiency combustion can be achieved with near zero criteria pollutants. It is likely that the engine system could operate with minimal aftertreatment requirements, reducing complexity, cost, and precious metal usage. System level modeling was used to assess the overall efficiency, determine cost and efficiency tradeoffs, and demonstrate the potential to perform load following with the hybrid system. Finally, advanced manufacturing was used to demonstrate the potential to fabricate heat exchangers needed for the hybrid system from low chromium materials, which addresses the issue of chromium poisoning of the SOFC stack material.

03 NATURAL GAS↗

DOE OSTI2020

Molecular Dynamics Simulations of Helium Bubble Formation in Palladium Tritides [Slides]

Pd readily absorbs hydrogen and its isotopes, and can be used to purify gas mixtures involving tritium. Tritium decays to He, forming He bubbles. Bubbles causes possible PCT effects swelling, He release, all leading to failures. Radioactive decay experiments take many years. Molecular dynamics (MD) studies can be quickly done. No previous MD methods can simulate He bubble nucleation and growth.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Molecular Dynamics Simulations of Helium Bubble Formation in Palladium Tritides [Slides]

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Qualitative Characterization of the Aqueous Fraction from Hydrothermal Liquefaction of Algae Using 2D Gas Chromatography with Time-of-flight Mass Spectrometry

Two-dimensional gas chromatography coupled with time of flight mass spectrometry is a powerful tool for identifying and quantifying components in complex mixtures. It has been used to analyze gasoline, jet fuel, diesel, bio-diesel and organic fraction of bio-crude/bio-oil. In these experiments, the first dimension of separation was non-polar, followed by a polar separation. Aqueous fractions of bio-crude and other aqueous samples have been examined with similar column combinations. However, sample preparation techniques such as derivatization, solvent extraction, and solid-phase extraction were necessary prior to analysis. In this study, aqueous fraction obtained from hydrothermal liquefaction of algae was characterized by two-dimensional gas chromatography coupled with time of flight mass spectrometry without prior sample preparation techniques using a polar separation in the first dimension followed by a non-polar separation. Two-dimensional plots from this analysis were compared with those obtained from the more traditional column combination. Results from qualitative characterization aqueous fractions of algal bio-crude are discussed in detail. The advantages of using a polar separation followed by a non-polar separation for characterization of organics in aqueous samples by two-dimensional gas chromatography coupled with time of flight mass spectrometry are highlighted.

aquatic biomass↗

NASA NTRS1988

Studies of blackbody-pumped lasers

Laser action was achieved in a large-scale pulsed system and meaningful experiments were carried out in the axial flow facility to understand the physics of solar-pumped lasers. Studies of the variation of laser mixture composition were done for mixtures of CO2 and N2O additions. Theoretical analysis and modeling of the system were also performed based on a model including radiative pumping, diffusion and wall deactivation, and vibrational energy transfer between two optically active species. Qualitative agreement between predictions in the parameter variation and the experimental results were obtained with CO and N2O mixtures. Several experimental studies were performed to quantify the properties of carbon monoxide as absorber and storage of energy in the blackbody pumped system.

Christiansen, W. H.↗

NASA NTRS1991

Definition of two-phase flow behaviors for spacecraft design

Two-phase flow, thermal management systems are currently being considered as an alternative to conventional, single phase systems for future space missions because of their potential to reduce overall system mass, size, and pumping power requirements. Knowledge of flow regime transitions, heat transfer characteristics, and pressure drop correlations is necessary to design and develop two-phase systems. A boiling and condensing experiment was built in which R-12 was used as the working fluid. A two-phase pump was used to circulate a freon mixture and allow separate measurements of the vapor and liquid flow streams. The experimental package was flown five times aboard the NASA KC-135 aircraft which simulates zero-g conditions by its parabolic flight trajectory. Test conditions included stratified and annual flow regimes in 1-g which became bubbly, slug, or annular flow regimes on 0-g. A portion of this work is the analysis of adiabatic flow regimes. The superficial velocities of liquid and vapor have been obtained from the measured flow rates and are presented along with the observed flow regimes.

Reinarts, Thomas R.↗

NASA NTRS2014

Laboratory Determination of the Infrared Band Strengths of Pyrene Frozen in Water Ice: Implications for the Composition of Interstellar Ices

Broad infrared emission features (e.g., at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometers) from the gas phase interstellar medium have long been attributed to polycyclic aromatic hydrocarbons (PAHs). A significant portion (10 to 20%) of the Milky Way's carbon reservoir is locked in PAH molecules, which makes their characterization integral to our understanding of astrochemistry. In molecular clouds and the dense envelopes and disks of young stellar objects (YSOs), PAHs are expected to be frozen in the icy mantles of dust grains where they should reveal themselves through infrared absorption. To facilitate the search for frozen interstellar PAHs, laboratory experiments were conducted to determine the positions and strengths of the bands of pyrene mixed with H2O and deuterium oxide ices. The deuterium oxide mixtures are used to measure pyrene bands that are masked by the strong bands of H2O, leading to the first laboratory determination of the band strength for the CH stretching mode of pyrene in water ice near 3.25 micrometers. Our infrared band strengths were normalized to experimentally determined ultraviolet (UV) band strengths, and we find that they are generally approximately 50% larger than those reported by Bouwman et al. (2011) based on theoretical strengths. These improved band strengths were used to reexamine YSO spectra published by Boogert et al. (2008) to estimate the contribution of frozen PAHs to absorption in the 5 to 8 micrometer spectral region, taking into account the strength of the 3.25 micrometer CH stretching mode. It is found that frozen neutral PAHs contain 5 to 9% of the cosmic carbon budget, and account for 2 to 9% of the unidentified absorption in the 5 to 8 micrometer region.

polycyclic aromatic hydrocarbons (PAHs)↗

DOE OSTI2015

Characterization of the aqueous fraction from hydrothermal liquefaction of algae using 2D gas chromatography with time-of-flight mass spectrometry

Two-dimensional gas chromatography coupled with time of flight mass spectrometry is a powerful tool for identifying and quantifying components in complex mixtures. It has been used to analyze gasoline, jet fuel, diesel, bio-diesel and organic fraction of bio-crude/bio-oil. In these experiments, the first dimension of separation was non-polar, followed by a polar separation. Aqueous fractions of bio-crude and other aqueous samples have been examined with similar column combinations. However, sample preparation techniques such as derivatization, solvent extraction, and solid-phase extraction were necessary prior to analysis. In this study, aqueous fraction obtained from hydrothermal liquefaction of algae was characterized by two-dimensional gas chromatography coupled with time of flight mass spectrometry without prior sample preparation techniques using a polar separation in the first dimension followed by a non-polar separation. Two-dimensional plots from this analysis were compared with those obtained from the more traditional column combination. Results from qualitative as well as quantitative characterization of aqueous fractions of algal bio-crude are discussed in detail. The advantages of using a polar separation followed by a non-polar separation for characterization of organics in aqueous samples by two-dimensional gas chromatography coupled with time of flight mass spectrometry are highlighted.

Panisko, Ellen A.↗

DOE OSTI2020

Deep Learning Prediction of Interspecies Interactions from Self-organized Spatiotemporal Patterns of Co-evolving Organisms

Microorganisms colonizing natural habits such as soils co-evolve to form specific spatial patterns through interspecies interactions. These self-organized patterns are a key ecological phenotype, which provides critical information on their interaction mechanisms. However, conventional network inference techniques that analyze species population data in bulk have yet to be extended to account for such spatial heterogeneity. Here we proposed supervised deep learning as a new network inference tool for predicting interspecies interactions from spatiotemporal patterns of microbial evolution. Due to lack of biological imaging data that can be used for training deep learning networks, we used in silico data generated from high-fidelity agent-based models to determine model structure and parameters. Even though networks were trained under simple configurations where interaction coefficients are assumed to be spatially invariant, we demonstrated that the resulting model can be utilized to successfully predict spatial variation of interactions in more complex domains (i.e., configured with a context-dependent mixture of interaction coefficients) as well as in simple domains without further training. In the further test against real biological data obtained through imaging experiments of a binary consortium (Pseudomonas fluorescens and a mutant of Escherichia coli), our model also predicted the dramatic shifts in interactions of the two organisms across different environmental contexts. Through various successful demonstrations in this work, the combined use of the agent-based model and machine learning algorithm provides a means to use new type of data - microscopic images - for extracting microbial interactions, therefore presenting itself as a useful tool for the analysis of more complex microbial community interactions.

Lee, Joon-Yong↗

DOE OSTI2021

The Effect of Working Fluid Composition on Heat Transfer in a Direct Supercritical CO2 Power Cycle Recuperator

For pure CO2, the experimental measurements of the heat transfer coefficient in this paper agreed to within 5% of the classical Dittus-Boelter correlation. When nitrogen was added to the CO2 at concentrations from 0–28% nitrogen, these experiments found that the measured Nusselt numbers decreased by 20% below the Dittus-Boelter correlation evaluated with thermophysical properties for the N2/CO2 gas mixture. In general, the McAdams correlation evaluated with mixture properties predicted the friction factor within ±10%.

Searle, Matthew↗

DOE OSTI2016

Radiation Heat Transfer in Molten FLiNaK

For the next generation of reactors, there has been significant interest in the use of molten salts, such as FLiNaK, as coolants. Molten salt coolants composed of mixtures of alkali-halide salts are chemically stable, and have low vapor pressures, high densities, and good thermal conductivity. Unfortunately, there is limited experience with molten salts, which has hindered their adoption and acceptance. In addition, these materials have not been fully investigated in terms of their physical properties, and their optical transmission characteristics remain largely unknown. there has been little published investigation of radiation heat transfer in advanced reactors. Thus, this study has been undertaken to account for radiation heat transfer accurately in molten salts. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Ammonia Hydrogen Ignition Measurements for Clean Aircraft Propulsion

In the current study, the oxidation of ammonia with hydrogen as well as ammonia with Natural Gas was carried out in order to study the ignition delay times behind reflected shock waves to refine chemical kinetic models. Experiments were carried out in the University of Central Florida’s shock tube facility by utilizing chemiluminescence to obtain OH* emission. Experimental results were then compared with the mainstay GRI 3.0 mechanism, as well as the proprietary UCF 2022 mechanism. Results indicate that for hydrogen/ammonia mixtures, GRI 3.0 overpredicts experimental values while UCF 2022 aligns well at low temperatures but shows variance at high temperature conditions. For hydrogen/Natural Gas mixtures, neither mechanism is able to accurately predict the experimental ignition delay times. The UCF 2022 mechanism is currently being adjusted based on a sensitivity study that was carried out and the experimental results so that it will be able to capture the ignition behavior of hydrogen-carrying compounds during combustion. Experiments are currently being planned in order to extend the pressure and temperature range.

Baker, Jessica↗