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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Machine learning guided search for energetically favorable metal borocarbide ternary compounds

In this work, we employ machine-learning (ML) combined with first principles calculations to efficiently search for the energetically favorable metal borocarbide (M-B-C) ternary compounds with M being the group 1–3 metal elements. Using a crystal graph convolutional neural network (CGCNN) ML approach followed by first-principles calculations, we predicted 47 energetically favorable stable and metastable ternary Na-B-C, Ca-B-C, and La-B-C ternary compounds with their decomposition energy (E d ) below or within 100 meV/atom from the currently known convex hulls. Phonon spectra and electronic structures of the 14 energetically favorable stable structures are also investigated by first-principles calculations. By substituting the metal atoms in the 29 energetically favorable non-equivalent template structures of Na (Ca, La)-B-C with other group 1–3 elements in the periodic table, we further obtain 22 stable structures and 52 metastable structures (E d ≤100 meV/atom with respect to the known convex hulls) for Li-B-C, K-B-C, Rb-B-C, Mg-B-C, Sr-B-C, Ba-B-C, Sc-B-C and Y-B-C ternary compounds. New convex hulls including our newly predicted stable ternary structures and the known stable structures are constructed for the M-B-C systems. The results obtained by our ML guided first-principles calculations enrich our knowledge in the structure and energy landscape of metal borocarbide ternary compounds and provide useful guidance for further experimental synthesis and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Combining coordination and chelation moieties to engineer a new linker for lanthanide coordination chemistry

Organic linkers play a crucial role in constructing lanthanide (Ln) coordination polymers (CPs), influencing structural topologies and physicochemical properties. Herein, we introduce 6-oxo-1,6-dihydro-2,5-pyridinedicarboxylic acid (2,5-H 3 PODC) as a new ligand for constructing lanthanide coordination polymers that integrates the structural features of terephthalic acid with the chelation capabilities of pyridinone-based functional groups. Six lanthanide-based coordination polymers were synthesized with 2,5-H 3 PODC, forming two types of CPs – type 1: [Ln(HPODC)(Ox) 0.5 (H 2 O) 2 ] (where (Ox) = oxalic acid and Ln = Pr 3+ (1), Nd 3+ (2)) and type 2: [Ln(H 2 PODC)(HPODC)(H 2 O)] (Ln = Eu 3+ (3), Gd 3+ (4), Dy 3+ (5), Er 3+ (6)). All compounds were structurally characterized by single-crystal and powder X-ray diffraction, and both compound types are 2D ladder-like networks with cem topologies where the trivalent metal centers are bridged via HPODC 2− and Ox 2− ligands in type 1 structures and H 2 PODC − and HPODC 2− linkers in type 2 structures. Thermogravimetric analysis (TGA) demonstrated that the metal–organic networks of type 1 and type 2 compounds exhibit distinct decomposition patterns, and the photoluminescent properties of 3 were also examined, revealing efficient ligand based sensitization and characteristic emission bands for Eu(III).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Investigation of the large scale coherent structure in a jet and its relevance to jet noise

A study was conducted to determine the causes of aircraft noise in large jet aircraft. It was determined that jet noise varies strongly with velocity and that significant pure tones are generated by rotor-stator interaction in the jet engines. An objective method for deducing the large eddy structure in a large jet is described. The provisions of lighthill's theory are analyzed and applied to investigating the nature of jet noise. There is considerable evidence that a large scale coherent structure exists in a jet and that this structure can play a major role in sound radiation. Mathematical models are developed to define the parameters of orthogonal decomposition, finite extent velocity field, homogeneous fields, and periodic velocity fields.

Arndt, R. E. A.↗
NASA NTRS1988

Functional reasoning in diagnostic problem solving

This work is one facet of an integrated approach to diagnostic problem solving for aircraft and space systems currently under development. The authors are applying a method of modeling and reasoning about deep knowledge based on a functional viewpoint. The approach recognizes a level of device understanding which is intermediate between a compiled level of typical Expert Systems, and a deep level at which large-scale device behavior is derived from known properties of device structure and component behavior. At this intermediate functional level, a device is modeled in three steps. First, a component decomposition of the device is defined. Second, the functionality of each device/subdevice is abstractly identified. Third, the state sequences which implement each function are specified. Given a functional representation and a set of initial conditions, the functional reasoner acts as a consequence finder. The output of the consequence finder can be utilized in diagnostic problem solving. The paper also discussed ways in which this functional approach may find application in the aerospace field.

Sticklen, Jon↗
NASA NTRS2008

Efficient Modal Basis Selection Criteria for Reduced-Order Nonlinear Simulation

A modal basis selection technique for a reduced-order nonlinear numerical simulation with application to two-dimensional structures is presented as a two-step procedure. A system identification analysis is first performed using proper orthogonal decomposition. Using these results, a set of load-invariant bases consisting of the normal modes is next selected. Two criteria for making the basis selection are offered; one using the modal assurance criterion and the other using the modal expansion theorem. The quality of the subsequent reduced-order analyses are examined through comparison with computationally intensive finite element nonlinear simulations in physical degrees-of-freedom. A clamped flat isotropic plate under a random acoustic loading is considered to demonstrate the procedure. It is found that the subject procedure enables formation of an accurate and computationally efficient reduced-order system applicable to a broad range of loading conditions.

Przekop, Adam↗
NASA NTRS2005

Parallel Adaptive Mesh Refinement Library

Parallel Adaptive Mesh Refinement Library (PARAMESH) is a package of Fortran 90 subroutines designed to provide a computer programmer with an easy route to extension of (1) a previously written serial code that uses a logically Cartesian structured mesh into (2) a parallel code with adaptive mesh refinement (AMR). Alternatively, in its simplest use, and with minimal effort, PARAMESH can operate as a domain-decomposition tool for users who want to parallelize their serial codes but who do not wish to utilize adaptivity. The package builds a hierarchy of sub-grids to cover the computational domain of a given application program, with spatial resolution varying to satisfy the demands of the application. The sub-grid blocks form the nodes of a tree data structure (a quad-tree in two or an oct-tree in three dimensions). Each grid block has a logically Cartesian mesh. The package supports one-, two- and three-dimensional models.

Mac-Neice, Peter↗
DOE OSTI2024

Observables for scattering on targets with arbitrary spin

Starting from the Weinberg formalism for fields of arbitrary spin, we discuss a method for the decomposition of matrix elements of QCD operators (local currents, quark/gluon bilinears) for targets with arbitrary spin. This procedure is advantageous for the systematic study of the structure of hadrons and nuclei, particularly in the case of spin-dependent observables. As higher spin targets exhibit new features in their hadronic structure, the investigation of these properties can enhance our understanding of the strong force. The construction allows for a unified framework to discuss spin > 1/2 very similar to the spin 1/2 case, without subsidiary conditions for the wave functions. Different types of spinors (canonical, helicity, light-front helicity) can be easily accommodated. Its numerical implementation is simple and can be entirely reduced to objects familiar from the rotation group. A natural sl(2,C) multipole decomposition emerges, enabling a physical interpretation of non-perturbative objects that multiply spinor bilinears as Generalized Form Factors. To demonstrate the efficacy of this method, we apply it to the description of a spin 1 target, such as the deuteron. We discuss extensions of the formalism to hard exclusive processes on the deuteron and beyond.

Vera, Frank↗
NASA NTRS1990

Plane waves and structures in turbulent channel flow

A direct simulation of turbulent flow in a channel is analyzed by the method of empirical eigenfunctions (Karhunen-Loeve procedure, proper orthogonal decomposition). This analysis reveals the presence of propagating plane waves in the turbulent flow. The velocity of propagation is determined by the flow velocity at the location of maximal Reynolds stress. The analysis further suggests that the interaction of these waves appears to be essential to the local production of turbulence via bursting or sweeping events in the turbulent boundary layer, with the additional suggestion that the fast acting plane waves act as triggers.

Sirovich, L.↗
NASA NTRSDate not supplied

Reduced Dimensionality Analysis of TEMPO Ozone Profile Retrievals Using the Compact Phase Space (CPSR) Algorithm

TEMPO ozone (O 3 ) profile retrievals are expected to have fidelity in the troposphere due the sensitivities of the associated averaging kernels. However, those averaging kernels are severely rank deficiency meaning that a visual inspection of the vertical structure of the averaging kernel profile sensitivities is misleading due linear dependencies in the profile. The Compact Phase Space Retrieval (CPSR) algorithm use singular value decompositions of the averaging kernels and the ‘compressed’ retrieval solution error covariance to project the transformed averaging kernels into a space that removes the linear dependencies and accounts for the solution error uncertainties. In this oral presentation and poster, we apply the CPSR dimensional reduction analysis to TEMPO and TROPOMI O 3 profile retrievals for 13:45 UTC March 29, 2024 to study the phase space characteristics of the transformed averaging kernels as a function of latitude for North America. Our results show that TEMPO generally has more phase space vertical structure in the troposphere than TROPOMI. TEMPO has four to five dominant modes, and TROPOMI has five to six dominant modes. That means that dimensional reduction can reduce the TEMPO resource requirements by ~77% and the TROPOMI requirements by ~81%. Finally, we found that after removing linear dependences and after accounting for solution uncertainties TEMPO still has sensitivities throughout the troposphere.

TEMPO↗
DOE OSTI2025

Unveiling the Mechanism of Mn Dissolution Through a Dynamic Cathode‐Electrolyte Interphase on LiMn2O4

Abstract Understanding the formation and evolution of the cathode‐electrolyte interphase (CEI), which forms at the interface between the cathode and electrolyte, is crucial for revealing degradation mechanisms in cathode materials, especially for developing strategies to stabilize the interphase in the strongly oxidizing conditions that evolve at high operating voltages in next‐generation Li‐ion batteries. However, The present understanding of the CEI is challenged by its complex and dynamic nature. In this work, near‐edge X‐ray absorption fine structure spectroscopy, electrochemical characterization, and reactive molecular dynamics simulations are combined to reveal a mechanism for CEI formation and evolution above model LiMn 2 O 4 (LMO) thin‐film electrodes in contact with conventional carbonate‐based electrolytes. It is found that Mn dissolution from LMO can be understood in terms of repetitive Mn 3 O 4 formation and dissolution behavior during cycling, which is closely connected to electrolyte decomposition and a key aspect of the CEI formation and growth. The behavior of the CEI in this model system offers detailed insight into the dynamic chemistry of the interphase, underscoring the important role of electrolyte composition and cathode surface structure in interphase degradation.

Ou, Wenhan↗
DOE OSTI2026

Low-Temperature Non-Oxidative Coupling of Methane on Atomically Dispersed Titanium–Aluminum–Boron Nanopowder

Nonoxidative coupling of methane represents a long-standing challenge in heterogeneous catalysis, as it requires activation of the carbon–hydrogen (C–H) bond, controlled carbon–carbon (C–C) bond formation, and effective hydrogen management without relying on oxidants. Here, we report a low-temperature C–H activation and nonoxidative C–C coupling of methane over atomically dispersed titanium–aluminum–boron nanopowder (Ti–Al–B NP) utilizing a catalytic microreactor coupled to synchrotron single-photon photoionization reflectron time-of-flight mass spectrometry. The soft-ionization, in situ probing method detects the nascent reaction products and radical intermediates under operando conditions, including methyl radical, C2 hydrocarbons, and molecular hydrogen. Methane activation is initiated at 800 K, approximately 700 K below the gas-phase decomposition threshold, leading predominantly to ethylene formation with selectivity reaching up to 78% among the C–C coupled products. Electronic structure calculations on model Ti–Al–B clusters elucidate a cooperative catalytic mechanism in which titanium enables methane adsorption and C–H activation, boron acts as a reversible hydrogen reservoir, and aluminum stabilizes methylene intermediates, thereby facilitating selective C–C coupling and dehydrogenation. These findings establish a distinct catalyst architecture for nonoxidative methane coupling based on earth abundant elements alternative to expensive platinum and other noble metal-containing conventional catalysts and provide molecular-level design principles for controlling dehydrogenation and subsequent C–C bond formation in challenging light alkane conversions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

A simple parallel prefix algorithm for compact finite-difference schemes

A compact scheme is a discretization scheme that is advantageous in obtaining highly accurate solutions. However, the resulting systems from compact schemes are tridiagonal systems that are difficult to solve efficiently on parallel computers. Considering the almost symmetric Toeplitz structure, a parallel algorithm, simple parallel prefix (SPP), is proposed. The SPP algorithm requires less memory than the conventional LU decomposition and is highly efficient on parallel machines. It consists of a prefix communication pattern and AXPY operations. Both the computation and the communication can be truncated without degrading the accuracy when the system is diagonally dominant. A formal accuracy study was conducted to provide a simple truncation formula. Experimental results were measured on a MasPar MP-1 SIMD machine and on a Cray 2 vector machine. Experimental results show that the simple parallel prefix algorithm is a good algorithm for the compact scheme on high-performance computers.

Sun, Xian-He↗
NASA NTRS1993

Symposium on Parallel Computational Methods for Large-scale Structural Analysis and Design, 2nd, Norfolk, VA, US

Computing speed is leaping forward by several orders of magnitude each decade. Engineers and scientists gathered at a NASA Langley symposium to discuss these exciting trends as they apply to parallel computational methods for large-scale structural analysis and design. Among the topics discussed were: large-scale static analysis; dynamic, transient, and thermal analysis; domain decomposition (substructuring); and nonlinear and numerical methods.

Storaasli, Olaf O.↗
NASA NTRS1995

Plane-wave analysis of solar acoustic-gravity waves: A (slightly) new approach

The plane-wave decomposition of the acoustic-gravity wave effects observed in the photosphere provides a computationally efficient technique that probes the structure of the upper convective zone and boundary. In this region, the flat sun approximation is considered as being reasonably accurate. A technique to be used for the systematic plane-wave analysis of Michelson Doppler imager data, as part of the solar oscillations investigation, is described. Estimates of sensitivity are presented, and the effects of using different planar mappings are discussed. The technique is compared with previous approaches to the three dimensional plane-wave problem.

Bogart, Richard S.↗
NASA NTRS1998

Observation and Modeling of Single Wall Carbon Nanotube Bend Junctions

Single wall carbon nanotube (SWNT) bends, with diameters from approx. 1.0 to 2.5 nm and bend angles from 18 deg. to 34 deg., are observed in catalytic decomposition of hydrocarbons at 600 - 1200 C. An algorithm using molecular dynamics simulation (MD) techniques is developed to model these structures that are considered to be SWNT junctions formed by topological defects (i.e. pentagon-heptagon pairs). The algorithm is used to predict the tube helicities and defect configurations for bend junctions using the observed tube diameters and bend angles. The number and arrangement of the defects at the junction interfaces are found to depend on the tube helicities and bend angle. The structural and energetic calculations using the Brenner potential show a number of stable junction configurations for each bend angle with the 34 deg. bends being more stable than the others. Tight binding calculations for local density of state (LDOS) and transmission coefficients are carried out to investigate electrical properties of the bend junctions.

Han, Jie↗
NASA NTRS1995

A Parallel Prefix Algorithm for Almost Toeplitz Tridiagonal Systems

A compact scheme is a discretization scheme that is advantageous in obtaining highly accurate solutions. However, the resulting systems from compact schemes are tridiagonal systems that are difficult to solve efficiently on parallel computers. Considering the almost symmetric Toeplitz structure, a parallel algorithm, simple parallel prefix (SPP), is proposed. The SPP algorithm requires less memory than the conventional LU decomposition and is efficient on parallel machines. It consists of a prefix communication pattern and AXPY operations. Both the computation and the communication can be truncated without degrading the accuracy when the system is diagonally dominant. A formal accuracy study has been conducted to provide a simple truncation formula. Experimental results have been measured on a MasPar MP-1 SIMD machine and on a Cray 2 vector machine. Experimental results show that the simple parallel prefix algorithm is a good algorithm for symmetric, almost symmetric Toeplitz tridiagonal systems and for the compact scheme on high-performance computers.

Sun, Xian-He↗
NASA NTRS2009

New insights into the origin of magnetite crystals in ALH84001 carbonate disks

Martian meteorite ALH84001 preserves evidence of interaction with aqueous fluids while on Mars in the form of microscopic carbonate disks which are believed to have precipitated approximately 3.9 Ga ago at beginning of the Noachian epoch. Intimately associated within and throughout these carbonate disks are nanocrystal magnetites (Fe3O4) with unusual chemical and physical properties, whose origins have become the source of considerable debate. One group of hypotheses argues that these Fe3O4 are the product of partial thermal decomposition of the host carbonate. Alternatively, the origins of Fe3O4 and carbonate may be unrelated; that is, from the perspective of the carbonate the magnetite is allochthonous. We have sought to resolve between these hypotheses through the detailed characterized of the compositional and structural relationships of the carbonate disks and associated magnetites with the orthopyroxene matrix in which they are embedded. We focus this discussion on the composition of ALH84001 magnetites and then compare these observations with those from experimental thermal decomposition studies of sideritic carbonates under a range of plausible geological heating scenarios.

Thomas-Keprta, K. L.↗
DOE OSTI2025

Electrochemical Oxidation in Garnet-Type Solid Electrolyte by Formation of Point Defects

All-solid-state batteries hold greater promise for improving safety and energy density over conventional battery technology employing organic liquid electrolytes. One of the required features of a Li + conducting solid electrolyte is electrochemical stability, attained thermodynamically or kinetically, within the targeted operating voltage and temperature ranges. Therefore, understanding of the oxidative or reductive degradation mechanism is important to allow the design of stable solid electrolyte materials. This work contributes to building an understanding of the oxidative degradation mechanism in lithium solid electrolytes at cell operating conditions. Here, we have focused on resolving the oxidative decomposition mechanism of Al-doped lithium garnet Li 6.28 Al 0.24 La 3 Zr 2 O 12 (LLZO) as a state-of-the-art inorganic ceramic electrolyte. By combining experimental and computational analyses, we show that oxidation of LLZO occurs by simultaneous loss of oxygen and lithium from the structure, resulting in substoichiometric LLZO, at a moderate temperature (80 °C) and a high electrode potential (4.3 V vs Li/Li + ). Based on X-ray absorption and diffraction analyses, we find that the zirconium coordination shells in LLZO contract while the crystal structure experiences positive chemical strain upon electrochemical oxidation. The results from ex situ structural characterization of both the local structure and crystal symmetry are supported by a substoichiometric LLZO with lithium and oxygen vacancies, modeled by density functional theory (DFT) calculations. These chemical and structural changes in LLZO suppress effective lithium-ion conductivity by an order of magnitude. Formation of lithium and oxygen vacancies in LLZO upon electrochemical oxidation is different from prior thermodynamic predictions of phase decomposition of LLZO. The difference here is that the experiments were conducted at near-room temperature, which can hinder the kinetics of phase separation, and thus, the resultant LLZO solid electrolyte is still single-phase but substoichiometric in Li and O. In conclusion, these findings contribute an important degradation mechanism of the electrolyte, relevant for practical operational conditions of solid-state batteries.

36 MATERIALS SCIENCE↗