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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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Apparatus, techniques, and instrumentation for experimental correlation of nonreactive injection schemes and combustion effects in liquid propellant rocket engine
We report on a combined experimental and theoretical study of the acid catalyzed dehydration of d-fructose in dimethylsulfoxide (DMSO) using; Amberlyst 70, PO 4 3- /niobic acid, and sulfuric acid as catalysts. The reaction has been studied and intermediates characterized using; 13C, 1H, and 17O NMR, and high resolution electrospray ionization mass spectrometry (HR ESI–MS). High level G4MP2 theory calculations are used to understand the thermodynamic landscape for the reaction mechanism in DMSO. We have experimentally identified two key intermediates in the dehydration of fructose to form HMF that were also identified, using theory, as local minima on the potential surface for reaction. A third intermediate, a species capable of undergoing keto–enol tautomerism, was also experimentally detected. However, it was not possible to experimentally distinguish between the keto and the enol forms. These data with different catalysts are consistent with common intermediates along the reaction pathway from fructose to HMF in DMSO. The role of oxygen in producing acidic species in reactions carried out in DMSO in presence of air is also discussed.
Precise computational determination of nuclear heating which consists predominantly of gamma heating (more than 80 %) is one of the challenges in material testing reactor exploitation. Due to sophisticated construction and conditions of experimental programs planned in JHR it became essential to use most accurate and precise gamma heating model. Before the JHR starts to operate, gamma heating evaluation methods need to be developed and qualified in other experimental reactor facilities. This is done inter alia using OSIRIS, MINERVE or EOLE research reactors in France. Furthermore, MARIA - Polish material testing reactor - has been chosen to contribute to the qualification of gamma heating calculation schemes/tools. This reactor has some characteristics close to those of JHR (beryllium usage, fuel element geometry). To evaluate gamma heating in JHR and MARIA reactors, both simulation tools and experimental program have been developed and performed. For gamma heating simulation, new calculation scheme and gamma heating model of MARIA have been carried out using TRIPOLI4 and APOLLO2 codes. Calculation outcome has been verified by comparison to experimental measurements in MARIA reactor. To have more precise calculation results, model of MARIA in TRIPOLI4 has been made using the whole geometry of the core. This has been done for the first time in the history of MARIA reactor and was complex due to cut cone shape of all its elements. Material composition of burnt fuel elements has been implemented from APOLLO2 calculations. An experiment for nuclear heating measurements and calculation verification has been done in September 2014. This involved neutron, photon and nuclear heating measurements at selected locations in MARIA reactor using in particular Rh SPND, Ag SPND, Ionization Chamber (all three from CEA), KAROLINA calorimeter (NCBJ) and Gamma Thermometer (CEA/SCK CEN). Measurements were done in forty points using four channels. Maximal nuclear heating evaluated from measurements is of the order of 2.5 W/g at half of the possible MARIA power - 15 MW. The approach and the detailed program for experimental verification of calculations will be presented. The following points will be discussed: - Development of a gamma heating model of MARIA reactor with TRIPOLI 4 (coupled neutron-photon mode) and APOLLO2 model taking into account the key parameters like: configuration of the core, experimental loading, control rod location, reactor power, fuel depletion); - Design of specific measurement tools for MARIA experiments including for instance a new single-cell calorimeter called KAROLINA calorimeter; - MARIA experimental program description and a preliminary analysis of results; - Comparison of calculations for JHR and MARIA cores with experimental verification analysis, calculation behavior and n-γ 'environments'. (authors)
Elevated Experimental Raceways (EERs) have been used at many research sites in the United States to evaluate algal biomass productivity. This paper develops temperature and evaporation models for EERs and then evaluates whether the temperature profile and resultant productivity in an EER is representative of large-scale commercial raceways. Open water surface evaporation and temperature models with shading algorithms were programmed in Python and calibrated with temperature and evaporation data from the EERs in the Regional Algal Feedstock Testbed (RAFT) experiments at the University of Arizona. The final calibrated model for EERs was named the EERTEM (Elevated Experimental Raceway Temperature and Evaporation Model). The energy balance algorithms in the Biomass Assessment Tool (BAT model) were also added to the Python code and used to develop temperature simulations of standard commercial paddlewheel raceways. A comparison of BAT and EERTEM simulations indicated that EER temperature fluctuations are not representative of in ground commercial paddlewheel raceways, primarily due to the buffering effect of soil heat flux in commercial raceways. With the different temperature profiles, biomass productivities of three algae species in the EERs were compared to productivities in commercial raceways. Differences in productivity between EERTEM and BAT model temperature profiles were observed when the maximum daytime temperature of one raceway was in the optimal growth range but the temperature of the other raceway exceeded or was below the optimal growth range.
This paper addresses the regulatory processes and requirements already in place by which an applicant might obtain experimental airworthiness certification for a civil Unmanned Aircraft System (UAS). It is more extensive and subsequent to an earlier, similar deliverable, PD007, which was an interim study of the same topic. Since few regulatory airworthiness and operating standards exist for UAS like those for traditional manned aircraft and since most UAS have historically been developed and operated under military auspices, civil use of UAS in the NAS is a new and unfamiliar challenge requiring specific and unique considerations. Experimental certification is the most basic level of FAA approval toward routine UAS operation in the NAS. The paper reviews and explains existing FAA requirements for an applicant seeking experimental airworthiness approval and details the process for submission of necessary information. It summarizes the limited purposes for which experimental aircraft may be used and addresses pertinent aspects of UAS design, construction and operation in the NAS in harmony with traditional manned aircraft. Policy IPT position is that UAS, while different from manned aircraft, can use the same initial processes to gain civil operating experience under the experimental approval. Particular note is taken of those UAS-unique characteristics which require extra attention to assure equivalent safety of operation, such as the UAS control station and sense-and-avoid. The paper also provides "best practices" guidance for UAS manufacturers and FAA personnel in two appendices. The material in Appendix A is intended to provide guidance on assuring UAS safety to FAA, and provides FAA personnel with a suggested list of items to review, with a focus on UAS unique factors, prior to issuance of an experimental airworthiness certificate. Appendix B provides an outline for a program letter which a manufacturer could use in preparing the application for an UAS experimental airworthiness certificate.
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Abstract not provided.
Understanding how to control the movement of protons and electrons is crucial to the design of fast, efficient electrocatalysts for hydrogen production and oxidation based on earth-abundant metals. Our work seeks to elucidate fundamental questions about proton movement. We have demonstrated that incorporating a pendant amine functioning as a proton relay in the second coordination sphere of a metal complex helps proton mobility, resulting in faster and more energy efficient catalysts. Proton transfer reactions are often rate limiting, and are influenced by several factors, such as pKa values, steric effects, hydrogen bonding, and solvation/desolvation of the exogenous base and acid employed. The presence of multiple protonation sites introduces branching points along the catalytic cycle, making less productive pathways accessible, or leading to the formation of stable off-cycle species. Using ligands with only one pendant amine mitigates this problem and results in catalysts with high rates for production of H2. For H2 oxidation catalysts, iron complexes with a high H2 binding affinity were developed. However, the improvement of H2 binding enthalpy resulted in a pKa mismatch between the protonated metal center and the protonated pendant amine, and consequently to rate-limiting intramolecular proton movement. Taken altogether, our results demonstrate the necessity of optimizing the entire catalytic cycle, as the optimization of a specific catalytic step can negatively influence another step, and not necessarily lead to better catalytic performance. We discuss a general procedure, based on thermodynamic arguments, which allows the simultaneous minimization of the free energy change of each catalytic step, yielding a nearly flat free energy surface, with no large barriers due to energy mismatches from either high- or low-energy intermediates. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for DOE.
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Abstract not provided
The conversion of furfuryl alcohol (FAL) to levulinic acid over Amberlyst TM 15 in aqueous media was investigated using a combination of liquid chromatography-mass spectrometry (LC-MS) measurements, isotopic labeling studies, nuclear magnetic resonance (NMR) spectroscopy, and ab initio quantum chemical calculations using the G4MP2 method. The results of these combined studies showed that one of the major reaction pathways takes place via a geminal diol species (4,5,5- trihydroxypentan-2-one, denoted as intermediate A), formed by the addition of two water molecules to FAL, where two of the oxygen atoms from FAL are retained. This geminal diol species can also be produced from another intermediate found to be a dimer-like species, denoted as intermediate B. This dimer-like species is formed at the early stages of reaction, and it can also be converted to intermediate A, indicating that intermediate B is the product of the reaction of FAL with another early intermediate. Quantum chemical calculations suggested this to be a protonated acyclic species. Reaction of this early intermediate with water produces intermediate A, while reaction with FAL produces intermediate B.
Here, we report a series of powder X-ray diffraction experiments performed on the soft porous crystals MIL-53(Al) and NH 2 -MIL-53(Al) in a diamond anvil cell under different pressurization media. Systematic refinements of the obtained powder patterns demonstrate that these materials expand along a specific direction while undergoing total volume reduction under an increasing hydrostatic pressure. Our results confirm for the first time the negative linear compressibility behaviour of this family of materials, recently predicted from quantum chemical calculations.