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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Manipulating meso-scale solvent structure from Pd nanoparticle deposits in deep eutectic solvents

Deep Eutectic Solvents (DESs) are complex solutions that present unique challenges compared to traditional electrolytes. Unlike most electrolytes and ionic liquids, DESs have delicate hydrogen bond networks that are responsible for their highly sensitive compositional dependence on the melting point. Prior work has demonstrated unique nanoscale structure both experimentally and theoretically that brings both challenges and opportunities to their adoption in traditional electrochemical processes. In this study, we use in-situ sample-rotated ultra-small angle X-ray scattering to resolve the near-interface solvent structure after electrodepositing Pd nanoparticles onto a glassy carbon electrode in choline chloride:urea and choline chloride:ethylene glycol DESs. Our results indicate that solvent structure can be observed on the meso-scale in the choline chloride:urea and choline chloride:ethylene glycol systems. Importantly, this extended solvent structure peaks at -0.5 V (vs. Ag/AgCl) and decreases slightly with higher overpotentials during Pd electrodeposition. Experimentally, the nature of this structure is more pronounced in the ethylene glycol system, as evidenced by both the X-ray scattering as well as the electrochemical impedance spectroscopy (EIS). Here, molecular dynamics simulations and dipolar orientation analysis reveal that chloride delocalization near the Pd interface and long-range interactions between the choline and each hydrogen bond donor are very different and qualitatively consistent with the experimental data. These results show how the long-range solvent-deposit interactions can be tuned by changing the hydrogen bond donor in the DES and the applied potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tuning Magnetic Symmetry and Properties in the Olivine Series Li 1–x Fe x Mn 1–x PO 4 through Selective Delithiation

In this work, we present the first in-depth study of the nuclear and magnetic structures of the fully lithiated LiFe x Mn 1–x PO 4 solid solutions as well as the partially delithiated Li 1– xFe x Mn 1–x PO 4 series using neutron powder diffraction. By using a weak oxidizing solution that only oxidizes Fe 2+ , we find that lithium can be removed from these olivines in a stepwise manner. Representational analysis was performed on the observed magnetic reflections and found that the lithiated solid solutions order in the magnetic space group Pnma', which is identical to triphylite (LiFePO 4 ). We report that, even when removing 20% of the lithium from the hcp lattice, the magnetic structure changes and multiple magnetic contributions are needed to fully encompass the observed magnetic order. We find that the partially delithiated x = 0.2 and 0.3 have a magnetic structure P2 1 '/n11, and when x surpasses 0.3, the magnetic structure changes to P2 1 2 1 2 1 . We give a detailed report on the effect of delithiation on magnetic order, bond distances/angles, and the super- and supersuperexchange interactions in the material. The symmetries of the magnetic order of these solid solutions are then discussed with regard to their potential as ferrotoroidic candidates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Combined structures-controls optimization of lattice trusses

The role that distributed parameter model can play in CSI is demonstrated, in particular in combined structures controls optimization problems of importance in preliminary design. Closed form solutions can be obtained for performance criteria such as rms attitude error, making possible analytical solutions of the optimization problem. This is in contrast to the need for numerical computer solution involving the inversion of large matrices in traditional finite element model (FEM) use. Another advantage of the analytic solution is that it can provide much needed insight into phenomena that can otherwise be obscured or difficult to discern from numerical computer results. As a compromise in level of complexity between a toy lab model and a real space structure, the lattice truss used in the EPS (Earth Pointing Satellite) was chosen. The optimization problem chosen is a generic one: of minimizing the structure mass subject to a specified stability margin and to a specified upper bond on the rms attitude error, using a co-located controller and sensors. Standard FEM treating each bar as a truss element is used, while the continuum model is anisotropic Timoshenko beam model. Performance criteria are derived for each model, except that for the distributed parameter model, explicit closed form solutions was obtained. Numerical results obtained by the two model show complete agreement.

Balakrishnan, A. V.↗
NASA NTRS2014

Static Aeroelastic and Longitudinal Trim Model of Flexible Wing Aircraft Using Finite-Element Vortex-Lattice Coupled Solution

This paper presents a static aeroelastic model and longitudinal trim model for the analysis of a flexible wing transport aircraft. The static aeroelastic model is built using a structural model based on finite-element modeling and coupled to an aerodynamic model that uses vortex-lattice solution. An automatic geometry generation tool is used to close the loop between the structural and aerodynamic models. The aeroelastic model is extended for the development of a three degree-of-freedom longitudinal trim model for an aircraft with flexible wings. The resulting flexible aircraft longitudinal trim model is used to simultaneously compute the static aeroelastic shape for the aircraft model and the longitudinal state inputs to maintain an aircraft trim state. The framework is applied to an aircraft model based on the NASA Generic Transport Model (GTM) with wing structures allowed to flexibly deformed referred to as the Elastically Shaped Aircraft Concept (ESAC). The ESAC wing mass and stiffness properties are based on a baseline "stiff" values representative of current generation transport aircraft.

Aeroelasticity↗
NASA NTRS1994

Laboratory Investigation of the Growth and Crystal Structure of Nitric Acid Hydrates by Transmission Electron Microscopy (TEM)

A great deal of recent laboratory work has focussed on the characterization of the nitric acid hydrates, thought to be present in type I Polar Stratospheric Clouds (PSCs). Phase relationships and vapor pressure measurements (1-3) and infrared characterizations (4-5) have been made. However, the observed properties of crystalline solids (composition, melting point, vapor pressure, surface reactivity, thermodynamic stability, extent of solid solution with other components, etc.) are controlled by their crystal structure. The only means of unequivocal structural identification for crystalline solids is diffraction (using electrons, X-rays, neutrons, etc.). Other observed properties of crystalline solids, such as their infrared spectra, their vapor pressure as a function of temperature, etc. yield only indirect information about what phases are present, their relative proportions, or whether they are crystalline or amorphous.

Blake, David F.↗
NASA NTRS1988

Dendritic growth of undercooled nickel-tin. III

The paper is concerned with structures and microsegregations in undercooled droplets of Ni-25 wt pct Sn and eutectic Ni-32.5 wt pct Sn alloys. An analysis of experimental results suggests that all samples solidify dendritically and that the final structures are largely the result of ripening. Experimental data on minimum solute composition in the samples produced are bounded by two curves both of which assume equilibrium at all liquid-solid interfaces during recalescence and subsequent cooling. The eutectic alloy samples often show a dendritic structure over the surface in areas where shrinkage is present. This structure appears to be the remnant of an original growth structure in which only limited ripening occurred, due to the rapid removal of interdendritic liquid by shrinkage.

Wu, Y.↗
NASA NTRS1973

An interactive graphics system to facilitate finite element structural analysis

The characteristics of an interactive graphics systems to facilitate the finite element method of structural analysis are described. The finite element model analysis consists of three phases: (1) preprocessing (model generation), (2) problem solution, and (3) postprocessing (interpretation of results). The advantages of interactive graphics to finite element structural analysis are defined.

Burk, R. C.↗
NASA NTRS1993

Distributed parallel processing applied to an implicit multigrid Euler/Navier-Stokes algorithm

An implicit multigrid algorithm for the solution of the Euler and Navier-Stokes equations has been implemented within the framework of multiple block-structured grids in which the physical domain is spatially decomposed into several blocks and the solution is advanced in parallel on each block. Utilities have been developed to implement such a scheme in a distributed computing environment. The multi-block algorithm is designed so that the explicit residual calculation is identical to that of single-block scheme, and therefore converged solutions for both schemes must be the same. To accelerate convergence, synchronous and asynchronous multigrid strategies are implemented. Significant speedups have been achieved in a multiple processor environment, while convergence rates similar to those of the single-block scheme are observed.

Tysinger, T. L.↗
DOE OSTI2025

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗
NASA NTRS1984

Extensions of the Ritz-Galerkin method for the forced, damped vibrations of structural elements

The Ritz-Galerkin methods were used to obtain approximate solutions for free undamped, vibration problems. It is demonstrated that these same methods may be used straightforwardly to analyze forced vibrations with damping without requiring the free vibration eigenfunctions. It was shown that the Galerkin method is an effective technique for these types of problems. The Ritz method has the advantage that it does not need to satisfy the force-type boundary conditions, which is particularly important for plates and shells. Proper functionals representing the forcing and damping terms were developed. Two types of damping--viscous and material (hysteretic) are discussed. Distributed and concentrated exciting forces are treated. Numerical results are obtained for cantilevered beams and rectangular plates. The rates of convergence of the solutions are shown. Approximate solutions from the present methods are compared with the exact solutions for the cantilever beam.

Leissa, A. W.↗
NASA NTRS1993

Three-dimensional Navier-Stokes calculations using solution-adapted grids

A three-dimensional solution-adaptive grid generation technique is presented. The adaptation technique redistributes grid points to improve the accuracy of a flow solution without increasing the number of grid points. It is applicable to structured grids with a multiblock topology. The method uses a numerical mapping and potential theory to modify the initial grid distribution based on the properties of the flow solution on the initial grid. The technique is demonstrated with two examples - a transonic finite wing and a supersonic blunt fin. The advantages are shown by comparing flow solutions on the adapted grids with those on the initial grids.

Henderson, T. L.↗
NASA NTRS1997

Closed Form Solution for Minimum Norm Model-Validating Uncertainty

A methodology in which structured uncertainty models are directly constructed from measurement data for use in robust control design of multivariable systems is proposed. The formulation allows a general linear fractional transformation uncertainty structure connections with respect to a given nominal model. Existence conditions are given, and under mild assumptions, a closed-form expression for the smallest norm structured uncertainty that validates the model is given. The uncertainty bound computation is simple and is formulated for both open and closed loop systems.

Lim, Kyong Been↗
DOE OSTI2024

Influence of shape on crystal structure and optical properties of heterocyclic conjugated molecules

Organic optoelectronics are increasingly important due to their tunablilty, flexibility, and solution processability. Tuning optical properties of these materials as solids relies on the balance of weak non-covalent interactions that dictate crystal structure, but are difficult to predict. Our research aims to improve our understanding of how electrostatic interactions can direct and facilitate intramolecular interactions that dictate emergent properties of crystalline materials. This paper focuses on exploring how multi-fused thiophene ring systems that are popular in modern organic optoelectronic materials impact intramolecular interactions, while also investigating the role of molecular shape. In these examples, the shape of heterocyclic systems correlate with the crystal structures: while the bent heterocyclics show no discrete and discernable intramolecular interactions, those with bent shapes interact cofacially with one of the electron poor ArF pendants by twisting the arylene ethynylene backbone. Two of the control molecules, which bear non-fluorinated benzyl ester substituents, show intramolecular edge-face interactions, and several of these molecules show clear polymorphic behavior. Furthermore, these findings further our understanding of how discrete interactions can be altered not only by electrostatics, but also by shape, allowing for increasingly nuanced control over the crystal structures and optical properties of optoelectronic materials.

Guzmán, Elisa↗
DOE OSTI2023

Multiscale modeling of solute diffusion in triblock copolymer membranes

We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvated membrane and on-lattice kinetic Monte Carlo (kMC) simulations to model diffusion of solutes. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores; we parameterize the latter using particle-based simulations. We apply our approach to simulate solute diffusion through nonequilibrium morphologies of a model triblock copolymer, and we correlate diffusivity with structural descriptors of the morphologies. We also compare the model’s predictions to alternative approaches based on simple lattice random walks and find our multiscale model to be more robust and systematic to parameterize. Furthermore, our multiscale modeling approach is general and can be readily extended in the future to other chemistries, morphologies, and models for the local solute diffusivity and interactions with the membrane.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Structural Mechanics and Dynamics Branch

The 2002 annual report of the Structural Mechanics and Dynamics Branch reflects the majority of the work performed by the branch staff during the 2002 calendar year. Its purpose is to give a brief review of the branch s technical accomplishments. The Structural Mechanics and Dynamics Branch develops innovative computational tools, benchmark experimental data, and solutions to long-term barrier problems in the areas of propulsion aeroelasticity, active and passive damping, engine vibration control, rotor dynamics, magnetic suspension, structural mechanics, probabilistics, smart structures, engine system dynamics, and engine containment. Furthermore, the branch is developing a compact, nonpolluting, bearingless electric machine with electric power supplied by fuel cells for future "more electric" aircraft. An ultra-high-power-density machine that can generate projected power densities of 50 hp/lb or more, in comparison to conventional electric machines, which generate usually 0.2 hp/lb, is under development for application to electric drives for propulsive fans or propellers. In the future, propulsion and power systems will need to be lighter, to operate at higher temperatures, and to be more reliable in order to achieve higher performance and economic viability. The Structural Mechanics and Dynamics Branch is working to achieve these complex, challenging goals.

Stefko, George↗
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI 2 Materials

Alkali pnictogen dichalcogenides–I–V–VI 2 or APnCh 2 –have been identified as promising semiconducting materials for energy conversion devices. However, the controlled nanoscale synthesis and our understanding of the effects of cation ordering and stereochemically active lone pairs on the structures of these ternary compounds remain underdeveloped. Here, we use solution-phase chemistry to synthesize a family of APnCh 2 materials, including LiSbSe 2 , NaSbS 2 , NaSbSe 2 , NaBiS 2 , and NaBiSe 2 . Our approach utilizes alkali metal hydrides (AH) or carboxylates, A(O 2 CR), PnPh 3 , and elemental chalcogens as synthetic precursors and oleylamine or 1-octadecene as solvents. Synthetic manipulation via fine-tuning of reaction temperature enables control over the degree of ordering caused by the Sb 5s 2 lone pair-induced distortions in NaSbS 2 . Pair distribution function analysis demonstrates that the structure of the Sb-containing phases deviates much more from a disordered rock salt structure than that of the Bi-containing phases. This local distortion, induced by the Sb lone pair, leads to a previously unreported noncentrosymmetric NaSbS 2 crystal structure, which is additionally supported by second-harmonic generation measurements. Infrared and multinuclear solid-state NMR spectroscopies show that oleylamine or chelating carboxylates and, in some cases, unreacted precursors (LiH and PnPh 3 ) remain bound to the nanocrystalline surfaces. Further, a deeper understanding of the local atomic environment, long-range ordering, surface chemistry, and optoelectronic properties of these materials may speed up their fundamental study and application.

36 MATERIALS SCIENCE↗