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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 1,225 records · Page 68

All sources NASA NTRS DOE OSTI

NASA NTRS2003

Abiotic Earth - Establishing a Baseline for Earliest Life, Data from the Archean of Western Australia

Stromatolitic structures preserved at two stratigraphic levels within the 3.47-3.43 Ga Warrawoona Group of Western Australia have been interpreted as some of "the least controversial evidence of early life on earth" and "the oldest firmly established biogenic deposits now known from the geologic record". The structures were said to have formed in a shallow sub-tidal to intertidal setting as part of an evaporite succession. In an extensive field program we have re-evaluated exposures of the Strelley Pool Chert from which stromatolites have been described and carried out detailed mapping and sampling of the Strelley Pool West site 13.7 km west of the type locality. Data from our ongoing program cast considerable doubt on the biogenic origins of the stromatolitic structures and on the nature of their depositional setting.

Lindsay, J. F.↗

DOE OSTI2025

Backup power or bill savings? How electricity tariffs impact residential solar-plus-storage usage in the United States

Adoption of paired solar-plus-storage systems has accelerated in recent years, driven by both the demand for backup power and a desire to manage utility bills. Tradeoffs between those two uses can arise through the reserve setting on the battery storage system, which serves to maintain a minimum state of charge in case of a power interruption. Our paper applies an economic framework to evaluate this tradeoff in terms of changes in bill savings and customer reliability value across reserve levels, considering how those tradeoffs depend on the underlying electricity rate structure and levels. The analysis is based on a representative set of load profiles, solar profiles, tariff designs, and stochastic power interruption events across ten different regions in the United States. We find that the opportunity cost of holding storage capacity in reserve, in terms of foregone bill reductions, outweighs any gains in reliability value from mitigated power interruptions in the majority of customer situations. Higher storage reserve levels increase total customer value only in specific circumstances, such as for customers with inferior reliability (10x average interruptions), with a very high value of lost load ($50/kWh), and with tariff or interconnection rules that disallow grid charging. However, even this result is dampened when considering tariff designs with higher price differentials that increase the opportunity cost of holding storage in reserve (e.g. import/export or time-of-use rates). Allowing grid charging in tariffs essentially eliminates the necessity to hold any storage in reserve in all sensitivity cases explored.

Electric resilience↗

DOE OSTI2020

Characterization of vacuum conductance in commercially available (sintered) and additively manufactured porous structures

This report documents the work performed in characterizing the vacuum conductance of porous structures made by conventional sintering (purchased as commercially available products from Mott Corporation ranging from 20 to 100 media grade) and additive manufacturing (powder bed fusion). The additively manufactured structures described in this report were originally intended to be the first iteration of several in an effort to produce desirable conductance characteristics. While resources were not available to link the experimental results to a modeling effort to better understand why certain characteristics were observed, the author hopes that this report may provide a useful set of data for future use, especially as sintered porous structures are not uncommonly procured from Mott corporation for research and development purposes. For that reason, all of the raw data is tabulated in the Appendix: it is possible to reproduce all of the figures shown in this report independently. For a quick order-of magnitude scan of the conductances, refer to Figures 5, 6, 8 and 9.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Thermochemical Data for Furan-based Monomer Candidates for Frontal Ring-Opening Metathesis Polymerization (FROMP)

This dataset includes 471 furan-based monomer candidates for frontal ring-opening metathesis polymerization (FROMP) and relevant thermochemistry as calculated with density functional theory (DFT). The monomer candidates were combinatorically enumerated using Diels-Alder reactions of furan derivatives as dienes and four types of dienophiles (alkenes, alkynes, allenes, and benzynes). Common substituents were enumerated for the dienophile classes, and methyl substitution on the diene was explored. We used the SMILES arbitrary target specification (SMARTS) language to produce monomers and ring-opened structures from diene and dienophile precursor SMILES, and we studied the ring-opening reaction using a homodesmotic equation with ethene. RDKit conformers were initially generated from SMILES, then optimized with GFN2-xTB. The two conformers lowest in energy were then optimized with DFT using the wb97x-D3 functional, def2-TZVP basis set, and def2/J auxiliary basis set. Gibbs free energy corrections were obtained through frequency calculations. Structures with imaginary frequencies below -50 cm^{-1} were excluded from this work, and smaller imaginary modes were flipped to be positive for free energy calculations. Modes below 50 cm^{-1} were treated with the modified rigid rotor approximation, and all thermochemical values were calculated at T=200C. The CSV file contains the monomer SMILES, the free energy of reaction for Diels-Alder addition (G_DA_200), and the enthalpy of the ring-opening reaction (H_RO_200). All energies are given in kcal/mol. An interactive HTML is also included to visualize the monomers in this dataset.

Chua, Lauren↗

NASA NTRS2002

Combining Sense and Intelligence for Smart Structures

IFOS developed the I*Sense technology with assistance from a NASA Langley Research Center SBIR contract. NASA and IFOS collaborated to create sensing network designs that have high sensitivity, low power consumption, and significant potential for mass production. The joint- research effort led to the development of a module that is rugged, compact and light-weight, and immune to electromagnetic interference. These features make the I*Sense multisensor arrays favorable for smart structure applications, including smart buildings, bridges, highways, dams, power plants, ships, and oil tankers, as well as space vehicles, space stations, and other space structures. For instance, the system can be used as an early warning and detection device, with alarms being set to monitor the maximum allowable strain and stress values at various points of a given structure.

Source record↗

DOE OSTI2020

Multi-resolution, Multi-scale Modeling for Scalable Macroalgae Production

Macroalgae harvested along coastlines and in the open ocean has traditionally been used as food for human consumption, animal feed, and fertilizer. The U.S. ARPA-E MARINER Program estimates that the nation has suitable conditions and geography to produce at least 500 million dry metric tons of macroalgae per year, yielding approximately 2.7 quadrillion BTUs of energy in the form of liquid fuel, which is roughly 10% of the nation’s annual transportation energy demand. Adverse environmental effects of nutrient overload and ocean acidification may also be reduced by large-scale macroalgae cultivation in many coastal ocean regions. However, the successful deployment of large-scale marine macroalgae farms for fuel production depends on ambient hydrodynamic conditions and nutrient availability, as well as their interactions with macroalgae farm structures. Pacific Northwest National Laboratory led an ARPA-E MARINER project to develop a set of numerical modeling tools capable of simulating ocean hydrodynamic and biogeochemical processes, macroalgae trajectories for free-floating systems, macroalgae growth and biomass yields, and hydrodynamic load on macroalgae canopies and farm structures using a multi-resolution and multi-scale approach. This set of modeling tools provides a suite of information essential for system design, optimal project siting, risk analysis, and management of macroalgae production systems in the ocean. Better clarity can also help macroalgae system developers reduce deployment costs, operational risk, and potential impacts on the local marine environment.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

The vibrational frequencies of ozone

The singles and doubles coupled-cluster (CCSD) method is used, together with the recently proposed CCSD(T) and CCSDT-1 methods, to determine the equilibrium structure and harmonic frequencies of ozone at various levels, on the basis of large one-particle basis sets. It is demonstrated that f-type functions are required in order to obtain quantitative accuracy for the equilibrium structure and harmonic frequencies. The CCSD(T) level of theory, in conjunction with a (4s 3p 2d 1f) atomic natural orbital set, yields an equilibrium geometry and harmonic frequencies that are in excellent agreement with experimental results; an effort has accordingly been made to determine the cubic and quartic force constants, and evaluate the anharmonic corrections to the fundamental vibrational frequencies.

Lee, Timothy J.↗

DOE OSTI2025

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential. This work focuses on the refinement of core-hole ionized state calculations using the equation-of-motion coupled cluster family of methods through an extensive analysis on the effectiveness of “hybrid” and mixed basis sets. In this investigation, we utilize the CVS-EOMIP-CCSD method in combination and construct hybrid basis sets piecewise from readily available Dunning’s correlation consistent basis sets in order to calculate x-ray ionization energies (IEs) for a set of small gas phase molecules. Our results provide insights into the impact of basis sets on the CVS-EOMIP-CCSD calculations of K-edge IEs of first-row p-block elements. Furthermore, these insights enable us to understand more about the basis set dependence of the core IEs computed and allow us to establish a protocol for deriving reliable and cost-effective theoretical estimates for computing IEs of small molecules containing such elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Structural biology at the National Synchrotron Light Source II

The structural biology program at the National Synchrotron Light Source II presents a coordinated set of instruments, software and research opportunities for the interested user. We describe in some detail the research capabilities enabled by the Center for BioMolecular Structure. The evolution of the resources is described in detail, considering three major themes: automation, micro-focusing and computation prediction.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Damage Detection Using Holography and Interferometry

This paper reviews classical approaches to damage detection using laser holography and interferometry. The paper then details the modern uses of electronic holography and neural-net-processed characteristic patterns to detect structural damage. The design of the neural networks and the preparation of the training sets are discussed. The use of a technique to optimize the training sets, called folding, is explained. Then a training procedure is detailed that uses the holography-measured vibration modes of the undamaged structures to impart damage-detection sensitivity to the neural networks. The inspections of an optical strain gauge mounting plate and an International Space Station cold plate are presented as examples.

Decker, Arthur J.↗

DOE OSTI2022

Precise equilibrium structures of 1 H - and 2 H -1,2,3-triazoles (C 2 H 3 N 3 ) by millimeter-wave spectroscopy

The 1H- and 2H-1,2,3-triazoles are isomeric five-membered ring, aromatic heterocycles that may undergo chemical equilibration by virtue of intramolecular hydrogen migration (tautomerization). Using millimeter-wave spectroscopy in the 130–375 GHz frequency range, we measured the spectroscopic constants for thirteen 1H-1,2,3-triazole and sixteen 2H-1,2,3-triazole isotopologues. Herein, we provide highly accurate and highly precise semi-experimental equilibrium (r e SE ) structures for the two tautomers based on the spectroscopic constants of each set of isotopologues, together with vibration–rotation interaction and electron-mass distribution corrections calculated using coupled-cluster singles, doubles, and perturbative triples calculations [CCSD(T)/cc-pCVTZ]. The resultant structures are compared with a “best theoretical estimate” (BTE), which has recently been shown to be in exceptional agreement with the semi-experimental equilibrium structures of other aromatic molecules. Bond distances of the 1H tautomer are determined to <0.0008 Å and bond angles to <0.2°. For the 2H tautomer, bond angles are also determined to <0.2°, but bond distances are less precise (2σ ≤ 0.0015). Finally, agreement between BTE and r e SE values is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Incremental Parallelization of Non-Data-Parallel Programs Using the Charon Message-Passing Library

Message passing is among the most popular techniques for parallelizing scientific programs on distributed-memory architectures. The reasons for its success are wide availability (MPI), efficiency, and full tuning control provided to the programmer. A major drawback, however, is that incremental parallelization, as offered by compiler directives, is not generally possible, because all data structures have to be changed throughout the program simultaneously. Charon remedies this situation through mappings between distributed and non-distributed data. It allows breaking up the parallelization into small steps, guaranteeing correctness at every stage. Several tools are available to help convert legacy codes into high-performance message-passing programs. They usually target data-parallel applications, whose loops carrying most of the work can be distributed among all processors without much dependency analysis. Others do a full dependency analysis and then convert the code virtually automatically. Even more toolkits are available that aid construction from scratch of message passing programs. None, however, allows piecemeal translation of codes with complex data dependencies (i.e. non-data-parallel programs) into message passing codes. The Charon library (available in both C and Fortran) provides incremental parallelization capabilities by linking legacy code arrays with distributed arrays. During the conversion process, non-distributed and distributed arrays exist side by side, and simple mapping functions allow the programmer to switch between the two in any location in the program. Charon also provides wrapper functions that leave the structure of the legacy code intact, but that allow execution on truly distributed data. Finally, the library provides a rich set of communication functions that support virtually all patterns of remote data demands in realistic structured grid scientific programs, including transposition, nearest-neighbor communication, pipelining, gather/scatter, and redistribution. At the end of the conversion process most intermediate Charon function calls will have been removed, the non-distributed arrays will have been deleted, and virtually the only remaining Charon functions calls are the high-level, highly optimized communications. Distribution of the data is under complete control of the programmer, although a wide range of useful distributions is easily available through predefined functions. A crucial aspect of the library is that it does not allocate space for distributed arrays, but accepts programmer-specified memory. This has two major consequences. First, codes parallelized using Charon do not suffer from encapsulation; user data is always directly accessible. This provides high efficiency, and also retains the possibility of using message passing directly for highly irregular communications. Second, non-distributed arrays can be interpreted as (trivial) distributions in the Charon sense, which allows them to be mapped to truly distributed arrays, and vice versa. This is the mechanism that enables incremental parallelization. In this paper we provide a brief introduction of the library and then focus on the actual steps in the parallelization process, using some representative examples from, among others, the NAS Parallel Benchmarks. We show how a complicated two-dimensional pipeline-the prototypical non-data-parallel algorithm- can be constructed with ease. To demonstrate the flexibility of the library, we give examples of the stepwise, efficient parallel implementation of nonlocal boundary conditions common in aircraft simulations, as well as the construction of the sequence of grids required for multigrid.

VanderWijngaart, Rob F.↗

NASA NTRS2014

Aerostructural Level Set Topology Optimization for a Common Research Model Wing

The purpose of this work is to use level set topology optimization to improve the design of a representative wing box structure for the NASA common research model. The objective is to minimize the total compliance of the structure under aerodynamic and body force loading, where the aerodynamic loading is coupled to the structural deformation. A taxi bump case was also considered, where only body force loads were applied. The trim condition that aerodynamic lift must balance the total weight of the aircraft is enforced by allowing the root angle of attack to change. The level set optimization method is implemented on an unstructured three-dimensional grid, so that the method can optimize a wing box with arbitrary geometry. Fast matching and upwind schemes are developed for an unstructured grid, which make the level set method robust and efficient. The adjoint method is used to obtain the coupled shape sensitivities required to perform aerostructural optimization of the wing box structure.

Dunning, Peter D.↗

DOE OSTI2023

Simultaneous Control of Flexibility and Rigidity in Pore-Space-Partitioned Metal–Organic Frameworks

Flexi-MOFs are typically limited to low-connected (< 9) frameworks. Here we report a platform-wide approach capable of creating a family of high-connected materials (collectively called CPM-220) that integrate exceptional framework flexibility with high rigidity. We show that the multi-module nature of the pore-space-partitioned pacs (partitioned acs net) platform allows us to introduce flexibility as well as to simultaneously impose high rigidity in a tunable module-specific fashion. The inter-modular synergy has remarkable macro-morphological and sub-nanometer structural impacts. A prominent manifestation at both length scales is the retention of X-ray-quality single crystallinity despite huge hexagonal c-axial contraction (≈ 30%) and harsh sample treatment such as degassing and sorption cycles. CPM-220 sets multiple precedents and benchmarks on the pacs platform in both structural and sorption properties. Furthermore, they possess exceptionally high benzene/cyclohexane selectivity, unusual C 3 H 6 and C 3 H 8 isotherms, and promising separation performance for small gas molecules such as C 2 H 2 /CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1983

Structural optimization by multilevel decomposition

A method is described for decomposing an optimization problem into a set of subproblems and a coordination problem which preserves coupling between the subproblems. The method is introduced as a special case of multilevel, multidisciplinary system optimization and its algorithm is fully described for two level optimization for structures assembled of finite elements of arbitrary type. Numerical results are given for an example of a framework to show that the decomposition method converges and yields results comparable to those obtained without decomposition. It is pointed out that optimization by decomposition should reduce the design time by allowing groups of engineers, using different computers to work concurrently on the same large problem.

Sobieszczanski-Sobieski, J.↗

NASA NTRS2001

Optimization of Training Sets for Neural-Net Processing of Characteristic Patterns from Vibrating Solids

Artificial neural networks have been used for a number of years to process holography-generated characteristic patterns of vibrating structures. This technology depends critically on the selection and the conditioning of the training sets. A scaling operation called folding is discussed for conditioning training sets optimally for training feed-forward neural networks to process characteristic fringe patterns. Folding allows feed-forward nets to be trained easily to detect damage-induced vibration-displacement-distribution changes as small as 10 nm. A specific application to aerospace of neural-net processing of characteristic patterns is presented to motivate the conditioning and optimization effort.

Decker, Arthur J.↗

NASA NTRS2013

High-Pressure Lightweight Thrusters

Returning samples of Martian soil and rock to Earth is of great interest to scientists. There were numerous studies to evaluate Mars Sample Return (MSR) mission architectures, technology needs, development plans, and requirements. The largest propulsion risk element of the MSR mission is the Mars Ascent Vehicle (MAV). Along with the baseline solid-propellant vehicle, liquid propellants have been considered. Similar requirements apply to other lander ascent engines and reaction control systems. The performance of current state-ofthe- art liquid propellant engines can be significantly improved by increasing both combustion temperature and pressure. Pump-fed propulsion is suggested for a single-stage bipropellant MAV. Achieving a 90-percent stage propellant fraction is thought to be possible on a 100-kg scale, including sufficient thrust for lifting off Mars. To increase the performance of storable bipropellant rocket engines, a high-pressure, lightweight combustion chamber was designed. Iridium liner electrodeposition was investigated on complex-shaped thrust chamber mandrels. Dense, uniform iridium liners were produced on chamber and cylindrical mandrels. Carbon/carbon composite (C/C) structures were braided over iridium-lined mandrels and densified by chemical vapor infiltration. Niobium deposition was evaluated for forming a metallic attachment flange on the carbon/ carbon structure. The new thrust chamber was designed to exceed state-of-the-art performance, and was manufactured with an 83-percent weight savings. High-performance C/Cs possess a unique set of properties that make them desirable materials for high-temperature structures used in rocket propulsion components, hypersonic vehicles, and aircraft brakes. In particular, more attention is focused on 3D braided C/Cs due to their mesh-work structure. Research on the properties of C/Cs has shown that the strength of composites is strongly affected by the fiber-matrix interfacial bonding, and that weakening interface realizes pseudo-plastic behavior with significant increase in the tensile strength. The investigation of high-temperature strength of C/Cs under high-rate heating (critical for thrust chambers) shows that tensile and compression strength increases from 70 MPa at room temperature to 110 MPa at 1,773 K, and up to 125 MPa at 2,473 K. Despite these unique properties, the use of C/Cs is limited by its high oxidation rate at elevated temperatures. Lining carbon/carbon chambers with a thin layer of iridium or iridium and rhenium is an innovative way to use proven refractory metals and provide the oxidation barrier necessary to enable the use of carbon/ carbon composites. Due to the lower density of C/Cs as compared to SiC/SiC composites, an iridium liner can be added to the C/C structure and still be below the overall thruster weight. Weight calculations show that C/C, C/C with 50 microns of Ir, and C/C with 100 microns of Ir are of less weight than alternative materials for the same construction.

Holmes, Richard↗

NASA NTRS2002

Analysis, Design and Optimization of Non-Cylindrical Fuselage for Blended-Wing-Body (BWB) Vehicle

Initial results of an investigation towards finding an efficient non-cylindrical fuselage configuration for a conceptual blended-wing-body flight vehicle were presented. A simplified 2-D beam column analysis and optimization was performed first. Then a set of detailed finite element models of deep sandwich panel and ribbed shell construction concepts were analyzed and optimized. Generally these concepts with flat surfaces were found to be structurally inefficient to withstand internal pressure and resultant compressive loads simultaneously. Alternatively, a set of multi-bubble fuselage configuration concepts were developed for balancing internal cabin pressure load efficiently, through membrane stress in inner-stiffened shell and inter-cabin walls. An outer-ribbed shell was designed to prevent buckling due to external resultant compressive loads. Initial results from finite element analysis appear to be promising. These concepts should be developed further to exploit their inherent structurally efficiency.

Mukhopadhyay, V.↗