SEARCH · Engineering Papers

Results for “Structural variation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,279 records · Page 71

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Pilgrim : A thermal rate constant calculator and a chemical kinetics simulator

Pilgrim is a program written in Python and designed to use direct dynamics in the calculation of thermal rate constants of chemical reactions by the variational transition state theory (VTST), based on electronic structure calculations for the potential energy surface. Pilgrim can also simulate reaction mechanisms using kinetic Monte Carlo (KMC). For reaction processes with many elementary steps, the rate constant of each of these steps can be calculated by means of conventional transition state theory (TST) or by using VTST. In the current version, Pilgrim can evaluate thermal rates using the canonical version of reaction-path VTST, which requires the calculation of the minimum energy path (MEP) associated with each elementary step or transition structure. Multi-dimensional quantum effects can be incorporated through the small-curvature tunneling (SCT) approximation. These methodologies are available both for reactions involving a single structure of the reactants and the transition state and also for reactions involving flexible molecules with multiple conformations of the reactant and/or of the transition state. For systems with many conformers, the program can evaluate each of the elementary reaction rate constants by multipath canonical VTST or multi-structural VTST. Moreover, the reactant can be unimolecular or bimolecular. Torsional anharmonicity can be incorporated through either the MSTor or the Q2DTor programs. Dual-level calculations are also available in Pilgrim: automatic high-level single-point energies can be used to correct the energy of reactants, transition states, products, and MEP points using the interpolated single-point energies (ISPE) algorithm. When the rate constants of all the chemical processes of interest are known, by means of their calculation using Pilgrim or alternatively through analytical fits to the rate constants as functions of temperature, it is possible to simulate a multistep mechanism under specified laboratory conditions using KMC. Finally, this algorithm allows performing a kinetic simulation to monitor the evolution of each chemical species with time and obtain the product yields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Unveiling mesoscopic structures in distorted lamellar phases through deep learning-based small angle neutron scattering analysis

Hypothesis: The formation of distorted lamellar phases, distinguished by their arrangement of crumpled, stacked layers, is frequently accompanied by the disruption of long-range order, leading to the formation of interconnected network structures commonly observed in the sponge phase. Nevertheless, traditional scattering functions grounded in deterministic modeling fall short of fully representing these intricate structural characteristics. Our hypothesis posits that a deep learning method, in conjunction with the generalized leveled wave approach used for describing structural features of distorted lamellar phases, can quantitatively unveil the inherent spatial correlations within these phases. Experiments and Simulations: This report outlines a novel strategy that integrates convolutional neural networks and variational autoencoders, supported by stochastically generated density fluctuations, into a regression analysis framework for extracting structural features of distorted lamellar phases from small angle neutron scattering data. To evaluate the efficacy of our proposed approach, we conducted computational accuracy assessments and applied it to the analysis of experimentally measured small angle neutron scattering spectra of AOT surfactant solutions, a frequently studied lamellar system. Findings: The findings unambiguously demonstrate that deep learning provides a dependable and quantitative approach for investigating the morphology of wide variations of distorted lamellar phases. It is adaptable for deciphering structures from the lamellar to sponge phase including intermediate structures exhibiting fused topological features. In conclusion, this research highlights the effectiveness of deep learning methods in tackling complex issues in the field of soft matter structural analysis and beyond.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Structure and screening in molecular and metallic hydrogen at high pressure

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.

Wood, D. M.↗

DOE OSTI2020

Probing Conformational Evolution and Associated Dynamics of Mg(N(SO 2 CF 3 ) 2 ) 2 ·Dimethoxyethane Adduct Using Solid-State 19 F and 1 H NMR

Bis(trifluoromethanesulfonimide) or TFSI is widely used as a counter anion in electrolyte design due to its structural flexibility and chemical stability. Here we studied the conformational variations and associated dynamics of TFSI in adduct of Mg(TFSI) 2 with dimethoxyethane (DME), a solvate crystalline material using solid-state 1 H and 19 F NMR. TFSI molecular motion in this solvate structure falls within the timescale of the 19 F NMR experiment, yielding spectroscopic signatures for unique TFSI conformers under the coordination environment of Mg 2+ cation. Within the temperature range of -5 to 82 °C, we observe nine distinct TFSI sites in both crystalline and disordered regions using 19 F NMR, reflecting complexity of structural and dynamics of TFS1 anions within solvate structure. The four distinguishable sites in the disordered region for the two CF 3 groups of the same TFSI molecule are identified using chemical shift analysis. The exchange rate constants from site to site are calculated through variable temperature 19 F NMR and two-dimensional (2D) exchange spectroscopy (EXSY) experiments, along with respective activation enthalpies using Eyring's formulation. The flip rate of CF 3 around the S-C bond is estimated as ~ 15 s -1 at 8 °C with ΔH ≠ ~ 22 kJ/mol, but the rotation of the entire TFSI is 4.8 s -1 at 8 °C with a significantly greater ΔH ≠ = 98 ± 10 kJ/mol. Furthermore, the slow conversion of trans to cis conformers at a lower temperature (T ≤ 1 °C) in the crystalline region is monitored, with a conversion rate of ~ 2 x 10 -5 s -1 at -5 °C. Density functional theory (DFT)-based calculations were performed to support further the assignment of experimental chemical shifts, and the activation energy E a = 21.1 kJ/mol obtained for the cis to trans transition is consistent with experimental values. The combined set of 19 F and 1 H under both one-dimensional (1D) and 2D NMR methods demonstrated here can be further used for examining electrode-electrolyte interfaces to probe the motions of various constituents that can enable detailed studies of interfacial processes and dynamics. Ultimately, such studies will aid in the design and discovery of interfacial constructs in which directed defect chemistry, chemical moiety distribution, and nanostructure are employed to drive efficient charge transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effect of LPBF Processing Parameters on Inconel 718 Lattice Structures: Geometrical Characteristics, Surface Morphology, and Mechanical Properties

Laser Powder Bed Fusion (LPBF) enables the additive manufacturing of complex lattice structures. However, the fabrication of lattice structures via LPBF poses challenges in achieving the intended geometrical accuracy due to their inherent complexity. This study investigates the effects of LPBF processing parameters, specifically laser power and scanning speed, on the geometrical characteristics, surface quality, and mechanical behavior of Inconel 718 lattices structures. The results reveal that processing parameters required for the fabrication of near-full dense structures do not translate effectively to lattice configurations, as variations in energy input influence lattice geometry and surface quality. In this work, strut thickness, open-pore size, open-cell porosity, and surface roughness were measured, and the mechanical properties of the lattices were evaluated under shear loading. The findings indicate that lower energy inputs, achieved by reducing laser power and increasing scanning speed, yield porous structures but lead to mechanical degradation. In contrast, high energy inputs lead to lattices with enhanced strength but result in undesirable open-pore blockage and dimensional inaccuracies. These findings provide insights into tailoring LPBF parameters for dimensional accuracy in lattices and correlating the processing parameters to mechanical performance and surface roughness.

36 MATERIALS SCIENCE↗

DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Identification and feedback control in structures with piezoceramic actuators

In this lecture we give fundamental well-posedness results for a variational formulation of a class of damped second order partial differential equations with unbounded input or control coefficients. Included as special cases in this class are structures with piezoceramic actuators. We consider approximation techniques leading to computational methods in the context of both parameter estimation and feedback control problems for these systems. Rigorous convergence results for parameter estimates and feedback gains are discussed.

Banks, H. T.↗

DOE OSTI2023

Linguistic variation in functional types of statutory law

When the meaning of an ambiguous word, phrase or grammatical structure in a statutory provision is disputed, courts are tasked with identifying the best meaning of the contested language. A common method of resolving linguistic ambiguities is to investigate the meaning of the contested word or structure in statutory provisions with similar subject matter. While the subject matter of a text has a demonstrated effect on language use, register variation research shows that the function of a text is also highly influential in predicting linguistic variation. Thus far, the function of a statutory provision (e.g., obligation to act, authorization to act) has not been considered in legal interpretative research. In the present study, I investigate the extent to which function influences the lexico-grammatical characteristics of statutory texts. 2,573 statutory provisions from the Arizona State Code are individually assigned to one of seven categories representing their function: Duties, Permissions, Impersonal Rules, Operational Definitions, Prohibitions, Procedural Guidelines, and Criminal Offenses. Key feature analysis is used to identify and describe patterns of lexico-grammatical variation between the seven functional types. Results reveal a great deal of lexico-grammatical variation associated with function in the register of statutory law. Furthermore, some functional types of statutory provisions are more linguistically distinct than others. In conclusion, these findings suggest that it may be beneficial to consider communicative function when investigating legal interpretative questions.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Latticed-Confined Conversion Chemistry of Battery Electrode

The electrochemical conversion reaction, usually featured by multiple redox processes and high specific capacity, holds great promise in developing high energy rechargeable battery technologies. However, the complete structural change accompanied by spontaneous atomic migration and volume variation during the charge/discharge cycle leads to electrode disintegration and performance degradation, therefore severely restricting the application of conventional conversion-type electrodes. Herein, latticed-confined conversion chemistry is proposed, where the “intercalation-like” redox behavior is realized on the electrode with a “conversion-like” high capacity. By delicately formulating the high-entropy compounds, the pristine crystal structure can be preserved by the inert lattice framework, thus enabling an ultra-high initial Coulombic efficiency of 92.5% and a long cycling lifespan over a thousand cycles after the quasistatic charge–discharge cycle. This lattice-confined conversion chemistry unfolds a ubiquitous insight into the localized redox reaction and sheds light on developing high-performance electrodes toward next-generation high-energy rechargeable batteries.

25 ENERGY STORAGE↗

DOE OSTI2022

Monitoring of mechanical changes in a pipe assembly with complex geometry using multi-mode acoustic signals

Guided wave ultrasonic testing has been widely used for nondestructive and long-range evaluation of diverse mechanical structures, such as pipes and plates. In general, a large number of guided wave modes exist even in the simplest geometries, and they exhibit highly dispersive characteristics. Thus, sophisticated excitation methods and elaborate modal analyses need to be implemented to excite, acquire, and process well-defined pure modes as part of such a measurement method. If the interrogated structure has complex geometry, for example, with cross-sectional variations or multiple joints, the utilization of pure modes becomes significantly more difficult. To overcome this difficulty, this paper proposes the use of multi-mode, multi-frequency guided waves for long-range inspection of structures with arbitrarily complex geometries. Furthermore, using broadband chirp signals and multi-mode time–frequency analysis in a prototypical complex pipe assembly that includes multiple pipe diameters, elbows, and flange connections, we experimentally show sensitive detection of mechanical changes (both material addition and loss). In addition, we demonstrate that the complexity of the structure can be modeled in the digital domain with sufficient detail to allow accurate numerical simulation of the acoustic response using this method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1989

Regular structure in the inner Cassini Division of Saturn's rings

Voyager imaging, radio occultation, and stellar occultation data for the regular structure of Saturn's inner Cassini Division are presently analyzed. The regular optical depth variation observed by the radio occultation experiment scan and the feature noted in Voyager images is the same structure, namely the gravitational wakes of two 10-km radius satellites orbiting within the division. The structure is azimuthally symmetric, and is judged to rule out the possibility that large moonlets may be responsible for the observed structure.

Flynn, Brian C.↗

NASA NTRS2001

Structure of the Jovian Magnetodisk Current Sheet: Initial Galileo Observations

The ten-degree tilt of the Jovian magnetic dipole causes the magnetic equator to move back and forth across Jupiter's rotational equator and tile Galileo orbit that lies therein. Beyond about 24 Jovian radii, the equatorial current sheet thins and tile magnetic structure changes from quasi-dipolar into magnetodisk-like with two regions of nearly radial but antiparallel magnetic field separated by a strong current layer. The magnetic field at the center of the current sheet is very weak in this region. Herein we examine tile current sheet at radial distances from 24 55 Jovian radii. We find that the magnetic structure very much resembles tile structure seen at planetary magnetopause and tail current sheet crossings. Tile magnetic field variation is mainly linear with little rotation of the field direction, At times there is almost no small-scale structure present and the normal component of the magnetic field is almost constant through the current sheet. At other times there are strong small-scale structures present in both the southward and northward directions. This small-scale structure appears to grow with radial distance and may provide the seeds for tile explosive reconnection observed at even greater radial distances oil tile nightside. Beyond about 40 Jovian radii, the thin current sheet also appears to be almost constantly in oscillatory motion with periods of about 10 min. The amplitude of these oscillations also appears to grow with radial distance. The source of these fluctuations may be dynamical events in tile more distant magnetodisk.

Russell, C. T.↗

DOE OSTI2023

The T 2 structure of polycrystalline cubic human insulin

The polymorphism of human insulin upon pH variation was characterized via X-ray powder diffraction, employing a crystallization protocol previously established for co-crystallization with phenolic derivatives. Two distinct rhombohedral ( R 3) polymorphs and one cubic ( I 2 1 3) polymorph were identified with increasing pH, corresponding to the T 6 , T 3 R 3 f and T 2 conformations of insulin, respectively. The structure of the cubic T 2 polymorph was determined via multi-profile stereochemically restrained Rietveld refinement at 2.7 Å resolution. This constitutes the first cubic insulin structure to be determined from crystals grown in the presence of zinc ions, although no zinc binding was observed. The differences of the polycrystalline variant from other cubic insulin structures, as well as the nature of the pH-driven phase transitions, are discussed in detail.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1995

Full-scale hingeless rotor performance and loads

A full-scale BO-105 hingeless rotor system was tested in the NASA Ames 40- by 80-Foot Wind Tunnel on the rotor test apparatus. Rotor performance, rotor loads, and aeroelastic stability as functions of both collective and cyclic pitch, tunnel velocity, and shaft angle were investigated. This test was performed in support of the Rotor Data Correlation Task under the U.S. Army/German Memorandum of Understanding on Cooperative Research in the Field of Helicopter Aeromechanics. The primary objective of this test program was to create a data base for full-scale hingeless rotor performance and structural blade loads. A secondary objective was to investigate the ability to match flight test conditions in the wind tunnel. This data base can be used for the experimental and analytical studies of hingeless rotor systems over large variations in rotor thrust and tunnel velocity. Rotor performance and structural loads for tunnel velocities from hover to 170 knots and thrust coefficients (C(sub T)/sigma) from 0.0 to 0.12 are presented in this report. Thrust sweeps at tunnel velocities of 10, 20, and 30 knots are also included in this data set.

Peterson, Randall L.↗

NASA NTRS1978

On the monochromatic brightness variations of comets

The nonsteady development of the multispecies atmosphere of a long-period comet approaching the sun is modeled, and the associated monochromatic brightness variations are discussed in terms of the varying abundances of the atmospheric species. A simple homogeneous clathrate structure, 85% of which is H2O, provides the representation for the cometary nucleus. Monochromatic brightness variations of the emission bands due to OH, CN and C2 are found to follow the law proposed by Levin (1943) for small heliocentric distance where a quasi-steady approximation is valid. However, the large time-scales of residence for emitting species leads to a breakdown of Levin's law at large heliocentric distances.

Mendis, D. A.↗

NASA NTRS2011

Acoustic Testing of Flight Hardware Using Loudspeakers: How Much do We Know About This Method of Testing?

Loudspeakers have been used for acoustic qualification of spacecrafts, reflectors, solar panels, and other acoustically responsive structures for more than a decade. Even though a lot of hardware has been acoustic tested using this method, the nature of the acoustic field generated by controlling an ensemble of speakers with and without the hardware in the test volume has not been thoroughly investigated. Limited measurements from some of the recent speaker tests used to qualify flight hardware have indicated significant spatial variation of the acoustic field within the test volume. Also structural responses have been reported to differ when similar tests were performed using reverberant chambers. Unlike the reverberant chamber acoustic test, for which the acoustic field in most chambers is known to be diffuse except below several tens of Hz where acoustic standing waves and large spatial variations exist, the characteristics of the acoustic field within the speaker test volume has not been quantified. It has only been recently that a detailed acoustic field characterization of speaker testing has been made at Jet Propulsion Laboratory (JPL) with involvement of various organizations. To address the impact of non-uniform acoustic field on structures, a series of acoustic tests were performed using a flat panel and a 3-ft cylinder exposed to the field controlled by speakers and repeated in a reverberant chamber. The analysis of the data from this exercise reveals that there are significant differences both in the acoustic field and in the structural responses. In this paper the differences between the two methods are reviewed in some detail and the over- or under-testing of articles that could pose un-anticipated structural and flight qualification issues are discussed. A framework for discussing the validity of the speaker acoustic testing method with the current control system and a path forward for improving it will be provided.

Acoustics↗

DOE OSTI2023

Tensile behavior of diffusion bonded AA6061 - AA6061 with variation in cooling method

Hot isostatically pressed AA6061 cladding is an important structural component of the high performance, Zr-laminated U-10Mo monolithic fuel system for the application in research and test reactors. In this study, the mechanical behavior of two diffusion bonded aluminum alloy, AA6061, was examined using tensile testing. Solid-to-solid diffusion bonding between two pieces of AA6061 was performed by isothermal annealing at 560 °C for 1.5 h, and diffusion couples were subsequently cooled via three different cooling methods: furnace cooling, air cooling, and water quenching. Dog-bone shaped tensile specimens, with 10 mm in gauge length (with diffusion bonded interface in the middle), and 1.5 × 1.5 mm 2 gauge cross-sections, were fabricated from the diffusion bonded AA6061 by electro-discharge machining. Yield strength (% EL at failure) of furnace cooled, air cooled and water quenched tensile specimens determined was 82 ~ 89 MPa (10 ~ 30%), 112 ~ 116 MPa (10 ~ 14%), and 149 ~ 164 MPa (10 ~ 17%), respectively. This variation in mechanical behavior was examined with cooling-rate dependent, concentrated precipitation of Mg 2 Si at the diffusion bonded interface, with due respect for mechanical properties of the AA6061 alloy that inherently vary as a function of cooling rate from 560 °C. Finite element analysis using ABAQUS was employed to augment experimental findings with the appropriate microstructural constituents and alloy properties. Results suggest that the strength is dominated by matrix/bulk properties of AA6061, while ductility is strongly influenced by the cooling method dependent presence of Mg 2 Si precipitates at the interface.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗