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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Liquid Annular Seal CFD Analysis for Rotordynamic Force Prediction

A commercially available code is utilized to analyze a plain and grooved liquid annular seal. These type seals are commonly used in modern turbopumps and have a pronounced effect on the rotordynamic behavior of these systems. Accurate prediction of both leakage and dynamic reaction forces is vital to ensure good performance and sound mechanical operation. The code SCISEAL developed by CFDRC is a generic 3-D, finite volume based CFD code solving the 3-D Reynolds averaged Navier Stokes equations. The code allows body-fitted, multi-blocked structured grids, turbulence modeling, rotating coordinate frames, as well as integration of dynamic pressure and shear forces on the rotating journal. The code may be used with the commercially available pre-and post-processing codes from CFDRC as well.

Moore, Jeff↗
NASA NTRS2010

Preliminary Characterizations of Altair Lunar Lander Slosh Dynamics and Some Implications for TVC Design

During thrust maneuvers, the sloshing of fuel in partially filled tanks could interact with the controlled system in such a way as to cause the overall system to be unstable. This failure mode could be a result of poor coordination between systems engineers of Structures, Propulsion, GN&C, Mission Operations, and other subsystems. Attentions to the following is a minimum: Placements of fuel tanks, Tank shapes and baffle designs, Separation of TVC BW from slosh mode frequencies, Adequacy of excursion range of engine gimbal actuators in all engine burns, BW of sensors (e.g., gyroscopes) and actuators (e.g., engine gimbal), Structural frequencies of spacecraft and engine mounts, Prediction of S/C's c.m. location, canting of gimbal null axis, others. Check overall TVC performance via validated simulation test bed. Modeling fuel slosh during spacecraft thrusting maneuvers • Placement of fuel tanks to guarantee stable interactions between fuel slosh mode and the S/C rigid-body mode • Estimation of slosh frequencies (as a function of mission phases): – Estimation of slosh mode damping • Some implications for Thrust Vector Control design: – Selection of TVC controller bandwidth – Adequacy of the excursion range of engine gimbal actuator • TVC system design: Complex Interactions between GN&C, Propulsion, Structure, and Other Subsystems

Thrust vector control↗
DOE OSTI2020

Establishing a Technical Assistance Network to Build Capacity in Southwest Alaska (Southwest Alaska Energy Network - Final Report)

The Southwest Alaska Municipal Conference (SWAMC) is a non-profit regional membership economic development organization that represents the Aleutian/Pribilof Islands, Bristol Bay, and Kodiak regions of southwest Alaska. SWAMC applied for the DOE-OIE Establishment of an Inter-Tribal Technical Assistance Energy Providers Network grant FOA to work with our partners to provide energy planning and project development technical assistance. The project team was made up of SWAMC, three regional organizations, a management consulting firm, and a panel of technical consultants. SWAMC sub-contracted with the three Alaska Native regional non-profit organizations – Aleutian Pribilof Islands Association (APIA), Bristol Bay Native Association (BBNA), and Kodiak Area Native Association (KANA) – to fund full or partial Regional Energy Coordinator (REC) positions. The project period ran from September 2016 to March 2020. The project goal was to help southwest Alaska regional tribal partners and communities to develop efficient and financially sustainable structures for identifying and developing energy projects that enhance community resiliency and energy sustainability. This project established energy coordinators and management structures in the Aleutian, Bristol Bay, and Kodiak regions to expand technical assistance capacity of regional residents; demonstrate this capacity by advancing energy efficiency, heat, and power supply projects; and secure long-term funding commitments to establish a sustained technical assistance structure. The project team expanded technical assistance capacity of energy coordinators and regional stakeholders in several ways: by providing funding for the SWAMC project manager to attend three Office of Indian Energy trainings; for energy coordinators to attend numerous energy conferences; for utility clerks from several villages to receive one-on-one reporting training on Alaska’s Power Cost Equalization electric subsidy program; and for the Kodiak REC to complete the Arctic Remote Energy Networks Academy and NREL’s Executive Energy Leadership Academy. The energy coordinators demonstrated and shared their increased capacity by hosting several public events: SWAMC hosted two full-day energy workshops in February 2017 and 2018; the Kodiak REC hosted seven Energy Committee meetings for Kodiak stakeholders and gave several presentations at other events; and SWAMC and BBNA organized a Bristol Bay Regional Energy Visioning Session in May 2019. The project team created platforms to both share and request information to involve energy stakeholders in this project, including an energy website, a Facebook group, a periodic newsletter, surveys, mass emails, and paper mailers. An increase in regional capacity was demonstrated through several grant awards, including a $1.2 million USDA grant for Akhiok for an electric distribution infrastructure replacement; an AHFC Kickstarter grant for Aleknagik to audit 2 Tribal and 3 City buildings; and installation of an Air Source Heat Pump demonstration project in Atka. Two communities and one region – Ouzinkie (May 2017), Ugashik (July 2017), and the Bristol Bay region (May 2019) – utilized DOE’s technical assistance services to hold Strategic Energy Planning sessions with NREL and DOE facilitation assistance. And in early 2018, SWAMC established a parallel program, funded through a USDA Energy Audit and Renewable Energy Development grant to provide subsidized energy audits for small businesses in the region. SWAMC and partners have now completed energy audits of over 60 businesses (buildings and fishing vessels) and are currently operating a third round of the USDA program. Fifteen of those business owners have now received additional grant funding to cover 25% of the cost of the energy efficiency upgrades identified in the audit. This technical assistance structure will be sustained beyond DOE grant funding in several forms. As a sign of increased grant writing and project management capacity, the Kodiak Regional Energy Coordinator applied for and received a USDA Community Facilities Technical Assistance and Training grant to continue work begun under this program. Energy coordination tasks have been folded into existing economic development positions at SWAMC and at BBNA, ensuring long-term outreach and support in the region.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1990

Molten (Mg0.88Fe0.12)2SiO4 at lower mantle conditions - Melting products and structure of quenched glasses

Infrared spectra of quenched magnesium silicate glasses synthesized by fusing olivine at pressures in excess of 50 GPa and temperatures greater than 2500 K demonstrate that silicon is dominantly present in four-fold coordination with respect to oxygen within these quenched glasses. This low coordination is attributed, by analogy with the structural behavior of glasses compressed at 300 K, to the instability of higher coordinations in glasses of these compositions on decompression. Spectra of glasses formed in a hydrous environment document that water is extensively soluble in melts at these high pressures and temperatures. Also, these results are consistent with the melting of (Mg0.88Fe0.12)2SiO4 compositions to liquids near pyroxene in stoichiometry under these conditions, with iron-rich magnesiowuestite being the liquidus phase.

Williams, Quentin↗
DOE OSTI2024

Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution

Ensemble-average sampling of structures from ab initio molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. Here, to accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures. As case studies, we examine two systems: Eu(NO 3 ) 3 dissolved in acetonitrile with a terpyridine ligand (terpyNO 2 ), and Nd(NO 3 ) 3 dissolved in acetonitrile. The theoretical spectra for structures identified by NWPEsSe were compared to both experimental and AIMD-derived EXAFS spectra. The NWPEsSe algorithm successfully identified the proper solvation structure for both Eu(NO 3 ) 3 (terpyNO 2 ) and Nd(NO 3 )(acetonitrile) 3 , with the calculated EXAFS signals closely matching the experimental spectra for the Eu-ligand complex and showing good similarity for the Nd salt; the better agreement with the ligand-containing structure is attributed to a less dynamic coordination environment due to the rigid ligand. The key advantage of the global optimization algorithm lies in its ability to sample the coordination environment across the potential energy surface and reduce the time required to identify structures from generally a month to within a week. Additionally, this approach is versatile and can be adapted to characterize main-group metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Structural Basis for "Flip-Flop" Action of Human Pyruvate Dehydrogenase

The derivative of vitamin B1, thiamin pyrophosphate is a cofactor of pyruvate dehydrogenase, a component enzyme of the mitochondrial pyruvate dehydrogenase multienzyme complex that plays a major role in directing energy metabolism in the cell. This cofactor is used to cleave the C(sup alpha)-C(=O) bond of pyruvate followed by reductive acetyl transfer to lipoyl-dihydrolipoamide acetyltransferase. In alpha(sub 2)beta(sub 2)-tetrameric human pyruvate dehydrogenase, there are two cofactor binding sites, each of them being a center of independently conducted, although highly coordinated enzymatic reactions. The dynamic nonequivalence of two, otherwise chemically equivalent, catalytic sites can now be understood based on the recently determined crystal structure of the holo-form of human pyruvate dehydrogenase at 1.95A resolution. The structure of pyruvate dehydrogenase was determined using a combination of MAD phasing and molecular replacement followed by rounds of torsion-angles molecular-dynamics simulated-annealing refinement. The final pyruvate dehydrogenase structure included coordinates for all protein amino acids two cofactor molecules, two magnesium and two potassium ions, and 742 water molecules. The structure was refined to R = 0.202 and R(sub free) = 0.244. Our structural analysis of the enzyme folding and domain assembly identified a simple mechanism of this protein motion required for the conduct of catalytic action.

Ciszak, Ewa↗
NASA NTRS1977

Simplified and refined structural modeling for economical flutter analysis and design

A coordinated use of two finite-element models of different levels of refinement is presented to reduce the computer cost of the repetitive flutter analysis commonly encountered in structural resizing to meet flutter requirements. One model, termed a refined model (RM), represents a high degree of detail needed for strength-sizing and flutter analysis of an airframe. The other model, called a simplified model (SM), has a relatively much smaller number of elements and degrees-of-freedom. A systematic method of deriving an SM from a given RM is described. The method consists of judgmental and numerical operations to make the stiffness and mass of the SM elements equivalent to the corresponding substructures of RM. The structural data are automatically transferred between the two models. The bulk of analysis is performed on the SM with periodical verifications carried out by analysis of the RM. In a numerical example of a supersonic cruise aircraft with an arrow wing, this approach permitted substantial savings in computer costs and acceleration of the job turn-around.

Ricketts, R. H.↗
DOE OSTI2023

Structured light scanning artifact-based performance study

Structured light scanning is used to create a digital twin of a manufactured part, where features are extracted to determine if the part meets the designer’s intent and required tolerances. This paper describes repeatability and reproducibility analyses for a commercially-available structured light scanning system and measurement artifact. The repeatability study used five repeated scans at 15 measurement positions. Repeatability was assessed by randomly selecting one of the five scans at each of the 15 positions and creating a part mesh. This process was performed 50 times and the statistics for the dimension variations were calculated to isolate the scanning effects only. The same sequence was then performed for 10 of the 15 positions and five of the 15 positions to evaluate the repeatability sensitivity to the number of measurement positions. Reproducibility was assessed by selecting 15 positions to create a mesh and repeating the 15-position measurement sequence 10 times using different positions for each mesh construction. The statistics for the dimension variations were then calculated. This incorporated the effects of both scanning and the position and orientation of the part relative to the scanner. This sequence was repeated for 10-position and five-position scans to evaluate the corresponding sensitivity. Finally, the artifact dimensions from structured light scanning were compared to coordinate measuring machine measurements of the same features.

42 ENGINEERING↗
DOE OSTI2022

Ligand-coordination effects on the selective hydrogenation of acetylene in single-site Pd-ligand supported catalysts

The selective hydrogenation of acetylene to ethylene is a critical step in the synthesis of polyethylenes. Achieving high conversion to ethylene without over-hydrogenation to ethane is a challenge that requires control of the transition metal site, which we achieve through a ligand-coordinated supported catalyst (LCSC) strategy. Using Pd catalysts coordinated to 1,10-phenanthroline-5,6-dione (PDO) ligands on CeO2 supports, we have discovered that the reaction selectivity depends strongly on the ligand:metal ratio with higher selectivity when more ligand is present in the catalyst. Catalyst structure was examined by extended X-ray absorption fine structure spectroscopy, transmission electron microscopy, and CO adsorption, which indicate single-atom character of the Pd. The ligand:metal ratio is determined by Xray photoelectron spectroscopy measurements and correlated with hydrogenation reactions under steady-state flow conditions to examine trends in hydrogenation activity and selectivity. Those trends can be better understood by density functional theory calculations that indicate hydrogen binding on the ligand to guide reaction selectivity toward the desired ethylene hydrogenation product. Here these results demonstrate the importance of considering the dynamic character of LCSCs and inform the design of future single-site heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Integrated controls-structures optimization of a large space structure

A technique for the simultaneous optimization of structural and control elements of a large space structure is developed and demonstrated for a test problem, the NASA COFS-I Mast Flight System. General-purpose control and structural-analysis codes are applied directly to a large detailed model, with realistic objective and constraint functions. The steps in the process (structural optimization, control optimization, and system coordination) are described and illustrated with diagrams; the numerical implementation (using different computers for different steps) is discussed; and results showing significant design improvements in three COFS-I configurations are presented in graphs. When the weights of both structure and power-generating equipment are taken into account, a 40-bay truss design is found to be better than designs with 42 or 44 bays.

Padula, Sharon L.↗
DOE OSTI2022

Electrolyte Solvation and Ionic Association: Part IX. Structures and Raman Spectroscopic Characterization of LiFSI Solvates

The bis(fluorosulfonyl)imide anion N(SO 2 F) 2 ⁻ (i.e., FSI⁻) (also referred to as bis(fluorosulfonyl)amide (i.e., FSA-) and imidodi(sulphuryl fluoride)) has attracted tremendous interest in recent years for its utility in both lithium salts and ionic liquids for battery electrolyte applications. To facilitate the understanding of the characteristics of this anion, crystal structures are reported here for the uncoordinated anion in LiFSI-based solvates with cryptand CRYPT-222 and tetraglyme (G4). These crystalline solvates were analyzed by Raman spectroscopy to aid in assigning the Raman bands to the modes of ion coordination found in liquid electrolytes. These structures, as well as a thorough review of other relevant crystallographic data, provide insights into the rather remarkable properties of the FSI- anion with regard to solvate formation and electrolyte properties.

25 ENERGY STORAGE↗
NASA NTRS1992

Thermostructural tailoring of fiber composite structures

A significant area of interest in design of complex structures involves the study of multidisciplined problems. The coordination of several different intricate areas of study to obtain a particular design of a structure is a new and pressing area of research. In the past, each discipline would perform its task consecutively using the appropriate inputs from the other disciplines. This process usually required several time-consuming iterations to obtain a satisfactory design. The alternative pursued here is combining various participating disciplines and specified design requirements into a formal structural computer code. The main focus of this research is to develop a multidiscipline structural tailoring method for select composite structures and to demonstrate its application to specific areas. The development of an integrated computer program involves the coupling of three independent computer programs using an excutive module. This module will be the foundation for integrating a structural optimizer, a composites analyzer and a thermal analyzer. With the completion of the executive module, the first step was taken toward the evolution of multidiscipline software in the field of composite mechanics. Through the use of an array of cases involving a variety of objective functions/constraints and thermal-mechanical load conditions, it became evident that simple composite structures can be designed to a combined loads environment.

Acquaviva, Thomas H.↗
DOE OSTI2024

Recent Advances in X-ray Absorption Near Edge Structure (XANES) Simulation for Catalysis: Theories and Applications

X-ray absorption spectroscopy (XAS) is a powerful spectroscopic technique for characterizing catalytic active sites. In particular, X-ray Absorption Near Edge Structure (XANES) provides insights into the oxidation state and local coordination environment of the absorbing atom, shedding light on the catalytic structure. Computational XANES simulations provide one-on-one correspondence between the molecular structure and their corresponding spectra, making them an effective approach for interpreting experimental XANES features. This work outlines various theories used to simulate XANES spectra and highlights recent advancements in computational XANES applications for homogeneous, heterogeneous, and single-atom catalysts focusing on identifying the active site structures, the site heterogeneity, and the dynamic evolution of catalysts.

Xu, Jiayi↗
NASA NTRS2000

Polar Plate Theory for Orthogonal Anisotropy

Laminated fiber-reinforced (or filamentary) composites are used today for their high strength-to-weight and stiffness-to-weight ratios. However, because of the anisotropic behavior of composites, determining the response on a macroscopic scale is challenging. This is particularly evident in the evaluation of the governing differential equations of a circular disk with the fibers of the lamina oriented with rectilinear orthogonality. This includes any situation involving a composite plate of circular geometry in which out-of-plane displacements due to load are desired, such as fastener pull through loading of a composite plate. Current analysis techniques use numerical methods with rectilinear coordinate systems to solve problems with circular geometry. These analyses over predict plate stiffness by 20% and underpredict failure by 70%. Consequently, there is a need to transform classical composite plate theory to a polar coordinate system. In order to better analyze structures with circular geometries the classical composite plate equations are transformed into the plate equations for a rectilinearly anisotropic composite in polar coordinates. A composite plate is typically a laminate of fibers in rectilinear directions. Subsequent to the lay-tip the necessary geometry is cut out of a rectangular plate. In a similar manner, the derivation of the plate equation starts with the fundamental definitions of strain, displacement and curvature and incorporates the material property angular dependence into the equilibrium equations for a differential polar element. In the transformed state, the stiffness coefficients are no longer constant, adding to the complexity of the governing differential equations. This paper discusses the new derivation and evaluation of the plate equations for a circular composite disk with orthogonal rectilinear anisotropy. The resultant new three partial differential equations, which describe the circular anisotropic plate, can be used to evaluate out-of-plane displacements for given load conditions in design of composite Structures. Without the formation of these unique plate equations, design of such structures is not a precise engineering accomplishment due to the lack of precise design tools. Such structures are over designed to compensate and costly tests need to be performed after production to validate safety. Though impossible to present the mathematical solution within the limits of this paper, the application of the newly derived plate equation in its orthotropic form for a balanced symmetric laminate compared favorably with test results and surpassed the results of standard numerical methods. Within the limitations of the problem foundation the predictive model provides a mechanism for establishing out-of-plane deflection levels for a circular composite plate. Future work in this area should include incorporating the circular composite plate equations in Finite Element Models. The new anisotropic polar plate equations call be utilized as a design tool so that the design more accurately meets the requirements, thus taking full advantage of the weight savings of composites. These accomplishments have not previously been presented to the engineering community nor ever proposed to the IAF. Should the proposed paper be accepted for presentation, attendance is assured.

Bailey, Michelle D.↗
DOE OSTI2024

Heterometallic UO 2 2+ /Ag + Complexes: Structural Design and Luminescence Properties

Reported here are the synthesis, structural characterization, and luminescence properties of 11 novel UO 2 2+ /Ag + heterometallic complexes. Halogenated benzoic acids (2,6-dihalobenzoic acid (halo = F, Br), 3,5-dichlorobenzoic acid, and 3-halobenzoic acid (halo = Br, I)) and N-donor polycyclic ligands (2,2′-bipyridine, 2,2’;6′,2″-terpyridine, 1,10-phenanthroline, 2,2′-bipyrimidine) were employed to synthesize a set of compounds and induce structural diversity. The primary mode of coordination with the uranyl cation is hexagonal bipyramidal monomeric units with three halobenzoate ligands in the equatorial plane, though 1-D chains with pentagonal bipyramidal uranyl centers also form. The Ag + cations coordinate preferentially to the N-donor ligands and serve as counter-cations for the anionic uranyl motifs. The soft ligand character of the N-donor molecules is found to be a requirement for the inclusion of the Ag + cation into the structures. Anionic uranyl units and cationic silver units assemble via noncovalent interactions between π systems on adjacent rings and between halogens (when Br and I are present). Solid-state emission spectra display the usual uranyl band with superimposed vibronic fine structure, except for that of compound 1 , which shows emission from the 2,2′-bipyridine center. This family of compounds represents a substantial contribution to the already rich library of UO 2 2+ /Ag + compounds, and the synthetic parameters discussed within reveal a platform for the design of new heterometallic uranyl-containing materials.

anions↗
DOE OSTI2020

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ligand accommodation causes the anti-centrosymmetric structure of Au 13 Cu 4 clusters with near-infrared emission

Here, we synthesized an [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + nanocluster co-capped by phosphine and thiolate ligands. Interestingly, this Au 13 Cu 4 cluster corresponds to an anti-centrosymmetric structure with the four copper atoms coordinated to the mixed ligands on the same side of the Au 13 icosahedron, which is in sharp contrast to the [Au 13 Cu 4 (PPh 2 Py) 4 (SPhtBu) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + clusters which possess highly symmetric structures with well-separated Cu adatoms. Both [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + clusters correspond to 8 valence electron superatoms with large HOMO–LUMO gaps, respectively. The difference in structure is rooted in the nature of the mixed ligands, with the bidentate SPy binding strongly to Cu on both binding sites (–N–Cu and Au-SR-Cu) leading to the co-linking of adjacent Cu atoms, while the bidentate PPh 2 Py binds Cu on one site and Au on the other giving rise to a separation of the Cu atoms even in the presence of relatively higher monomer concentration. Both [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + display emissions in the near-IR regions. TD-DFT calculations reproduce the spectroscopic results with specified excited states, shedding light on the geometric and electronic behaviors of the ligand-protected Au 13 M x clusters.

36 MATERIALS SCIENCE↗