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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Is it Possible to have the Similar Unit Cell in Crystals of Different form from the same Macromolecule? (A Case Study of Ribosome Crystals)

Three different types of ribosome crystals were grown by the vapor diffusion technique in hanging drops as described in (1,2). The ribosome is a large asymmetric RNA-protein complex (2.3 million Da), which is protein syntheses machinery of the cell. In this poster we would like to discuss the features of ribosome crystallization. Ribosomes were purified from the thermophilic bacteria Thermus thermophilus by centrifugation (3). Three types of crystals (needle, flat tetragonal and tetragonal-like pyramid) can be grown from the same solution; furthermore, in the same drop using 10-15% 2-methyl-2,4- pentanediol as a precipitant. The crystals appeared in 5-48 hours. The crystals were stable and can co-exist in solution over long period of time. The kinetics of appearance of different crystal forms was different: first the needle crystals were grown, then the tetragonal, and finally the tetragonal pyramids. Later studies of the process of ribosome crystal growth depending on supersaturation showed that low supersaturation results in the appearance of tetragonal plates or tetragonal-like pyramids. An electron microscopy study, together with computer modeling, has shown that crystals of different forms have a high probability of having the same unit cell parameters. According to these experiments the following conclusion can be dranvn: the level of supersaturation of the macromolecule in a crystallizing solution is one of the major factors for forming three-dimensional crystals convenient for X-rays diffraction analysis. From the same macromolecule solution, crystals of different forms can be grown at approximately the same conditions by varying the concentration of macromolecule in the solution. Ion-macromolecule and water-macromolecule interactions, apparently, play the main role in the formation of the unit cell of the crystals.

Karpova, E. A.↗
NASA NTRSDate not supplied

Multiscale Failure Analysis of a 3D Woven Unit Cell Containing Defects

Multiscale failure simulations have been performed for a Three-dimensional woven composite unit cell considering five, or more, length scales spanning the woven composite mesoscale to the sub-microscale voids. The multiscale recursive micromechanics approach, which enables recursive integration of general micromechanics theories over an arbitrary number of length scales, has been employed within the NASA Multiscale Analysis Tool. The multiscale model uses both the generalized method of cells and Mori-Tanaka micromechanics theories, and considers failure in the constituent materials using a simple damage model. Baseline results, containing distributed voids, are compared to uniaxial experimental data for an AS4 carbon fiber/ RTM6 epoxy matrix 3D orthogonal woven composite with good agreement in terms of global stiffness and global failure stress. The simulations demonstrate that the 3D woven composite exhibits damage tolerance through sustaining increasing axial load far beyond the first initiation of damage. The multiscale model is used to examine the nonlinear response of the material to other loading conditions. Case studies, motivated by X-ray computed tomography data, are presented on the effects of manufacturing induced voids and cracks.

3D woven↗
DOE OSTI2024

Comparative Study on the Photoelectrochemical Hydrogen Production from the Layout Optimization in a Unit Cell

Solar-driven water splitting is achieved by connecting photovoltaics with electrolysis. Recently, integrated approaches of the two configurations for photoelectrochemical reactions have shown great potential in a combined unit, but strategies to address further material and cell development face significant scientific challenges. Here, in this work, we present an experimental demonstration of photoelectrochemical (PEC) unit-cells with efficient separate dual compartments for oxygen evolution and hydrogen evolution reactions. The design and fabrication of cell architectures with various degrees of integration are investigated efficient and sustainable PEC processes. The effect of the nanostructured silicon (Si) photoelectrodes, including the adoption of layer architectures, surface protection layer deposition, and membrane electrode assembly is further studied to optimize the design parameters of the PEC unit-cells. This developed PEC cell with the Si photocathode achieved a photocurrent density of -4.8 mA cm –2 at -2.0 V cell and -2.87 mA cm –2 at -1.6 V cell . It clearly provides a critical milestone for unbiased solar water splitting. Practical solar to hydrogen (STH) can be directly estimated in investigating PEC performance in this unit-cell as assembled with a solar cell. It is a significantly meaningful step forward in practical solar fuel production.

08 HYDROGEN↗
DOE OSTI2022

Clustering of inertial particles in turbulent flow through a porous unit cell

We report direct numerical simulation is used to investigate effects of turbulent flow in the confined geometry of a face-centred cubic porous unit cell on the transport, clustering and deposition of fine particles at different Stokes numbers (St = 0.01, 0.1, 0.5, 1, 2) and at a pore Reynolds number of 500. Particles are advanced using one-way coupling and the collision of particles with pore walls is modelled as perfectly elastic with specular reflection. Tools for studying inertial particle dynamics and clustering developed for homogeneous flows are adapted to take into account the embedded, curved geometry of the pore walls. The pattern and dynamics of clustering are investigated using the volume change of Voronoi tesselation in time to analyse the divergence and convergence of the particles. Similar to the case of homogeneous, isotropic turbulence, the cluster formation is present at large volumes, while cluster destruction is prominent at small volumes and these effects are amplified with the Stokes number. However, unlike homogeneous, isotropic turbulence, the formation of a large number of very small volumes was observed at all Stokes numbers and attributed to the collision of particles with the pore wall. Multiscale wavelet analysis of the particle number density indicates that the peak of the energy density spectrum, representative of enhanced particle clustering, shifts towards larger scales with an increase in the Stokes number. Scale-dependent skewness and flatness quantify the intermittent void and cluster distribution, with cluster formation observed at small scales for all Stokes numbers, and void regions at large scales for large Stokes numbers.

42 ENGINEERING↗
DOE OSTI2022

Robust Fe divalent state in one-unit-cell $\mathrm{FeSe/SrTiO_3}$ thin films

The orbital occupancy, as the origin of Hund's rule coupling, provides critical information in understanding the multiorbital iron-based superconductors. The one-unit-cell (1UC) FeSe thin film on a SrTiO 3 substrate with superconductive T c above 60 K has been reported with unique electronic structures as well as orbital occupancy. In this paper, we present the x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) study of the FeSe/STO thin films of different thicknesses. Together with the atomic multiplet simulation analysis, the FeSe/STO thin films (from 1UC to 10UC) are shown with the pure 3d6 electronic configuration which is identical to the bulk FeSe. Moreover, 1UC FeSe/STO is found to be distinctively more persistent in hosting the 3d6 configuration other than the thicker films under the oxidization process. The robustness of the 3d6 in 1UC FeSe/STO is discussed as a result of charge transfer from the substrate, as well as a mechanism to maintain the high-T c superconductivity. Additionally our research calls for a further high-resolution RIXS study of the pristine superconductive 1UC FeSe/STO thin film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Machine Learning Based System for Automated Estimation of Crystal Unit Cell Parameters from X-ray Diffraction Powder Patterns (MLCell) v0.1

This software uses machine learning models to perform inference on X-ray diffraction powder patterns, output from a diffractometer, to estimate all 6 unit cell parameters of crystalline lattices. Novel aspects of this software originated from the incorporation of concepts from crystallography to an ML-based approach; The resulting method achieves new performance capabilities without significant loss of accuracy and with less computationally intensive models.

Oklejas, Vanessa↗
DOE OSTI2026

Compressive strain turns 𝑠 ± - into 𝑑-wave pairing in a one-unit-cell La 3 ⁢Ni 2 ⁢O 7 thin film via substrate-induced hole doping

Motivated by recent reports of ambient-pressure superconductivity in La 3 ⁢Ni 2⁢ O 7 films grown on LaSrAlO 4 , we investigate the superconducting instability in a one-unit-cell (1UC) thin film using ab initio and random-phase approximation techniques. Compared to the high-pressure bulk system, the ratio of interlayer 𝑑 3⁢𝑧 2 −𝑟 2 hopping to intralayer 𝑑 𝑥 2 −𝑦 2 hopping is suppressed in the 1UC thin film, and the crystal-field splitting of the 𝑒 𝑔 orbitals is increased. Here, our calculation indicates that spin-fluctuation-driven pairing correlations are weak for the stoichiometric case at ambient pressure, but increase significantly under hole doping. The leading pairing symmetry is also found to change by hole doping. Specifically, we obtain a leading 𝑑 𝑥 2 −𝑦 2 pairing state at moderate hole doping, followed by a 𝑑 𝑥⁢𝑦 state at higher doping. These states are driven by intraband spin-fluctuation scattering within the 𝛾 hole pocket centered around the 𝑀 point, and arise primarily from states in the Ni layer farther from the substrate. These results strongly suggest that the thin-film superconducting samples are hole-doped and that pairing in this system predominantly arises in the layer, as opposed to the interlayer pairing in the pressurized bulk system.

Zhang, Yang [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2023

Unit-cell-thick zeolitic imidazolate framework films for membrane application

Zeolitic imidazolate frameworks (ZIFs) are a subset of metal–organic frameworks with more than 200 characterized crystalline and amorphous networks made of divalent transition metal centres (for example, Zn 2+ and Co 2+ ) linked by imidazolate linkers. ZIF thin films have been intensively pursued, motivated by the desire to prepare membranes for selective gas and liquid separations. To achieve membranes with high throughput, as in ångström-scale biological channels with nanometre-scale path lengths, ZIF films with the minimum possible thickness—down to just one unit cell—are highly desired. However, the state-of-the-art methods yield membranes where ZIF films have thickness exceeding 50 nm. Here we report a crystallization method from ultradilute precursor mixtures, which exploits registry with the underlying crystalline substrate, yielding (within minutes) crystalline ZIF films with thickness down to that of a single structural building unit (2 nm). The film crystallized on graphene has a rigid aperture made of a six-membered zinc imidazolate coordination ring, enabling high-permselective H 2 separation performance. The method reported here will probably accelerate the development of two-dimensional metal–organic framework films for efficient membrane separation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Locally commensurate charge-density wave with three-unit-cell periodicity in YBa 2 Cu 3 O y

In order to identify the mechanism responsible for the formation of charge-density waves (CDW) in cuprate superconductors, it is important to understand which aspects of the CDW’s microscopic structure are generic and which are material-dependent. Here, we show that, at the local scale probed by NMR, long-range CDW order in YBa 2 Cu 3 O y is unidirectional with a commensurate period of three unit cells ( λ = 3 b ), implying that the incommensurability found in X-ray scattering is ensured by phase slips (discommensurations). Furthermore, NMR spectra reveal a predominant oxygen character of the CDW with an out-of-phase relationship between certain lattice sites but no specific signature of a secondary CDW with λ = 6 b associated with a putative pair-density wave. These results shed light on universal aspects of the cuprate CDW. In particular, its spatial profile appears to generically result from the interplay between an incommensurate tendency at long length scales, possibly related to properties of the Fermi surface, and local commensuration effects, due to electron-electron interactions or lock-in to the lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Observation of Reentrant Correlated Insulators and Interaction-Driven Fermi-Surface Reconstructions at One Magnetic Flux Quantum per Moiré Unit Cell in Magic-Angle Twisted Bilayer Graphene

The discovery of flat bands with nontrivial band topology in magic-angle twisted bilayer graphene (MATBG) has provided a unique platform to study strongly correlated phenomena including superconductivity, correlated insulators, Chern insulators, and magnetism. A fundamental feature of the MATBG, so far unexplored, is its high magnetic field Hofstadter spectrum. Here, we report on a detailed magnetotransport study of a MATBG device in external magnetic fields of up to B = 3 1 T , corresponding to one magnetic flux quantum per moiré unit cell Φ 0 . At Φ 0 , we observe reentrant correlated insulators at a flat band filling factors of ν = + 2 and of ν = + 3 , and interaction-driven Fermi-surface reconstructions at other fillings, which are identified by new sets of Landau levels originating from these. These experimental observations are supplemented by theoretical work that predicts a new set of eight well-isolated flat bands at Φ 0 , of comparable band width, but with different topology than in zero field. Overall, our magnetotransport data reveal a qualitatively new Hofstadter spectrum in MATBG, which arises due to the strong electronic correlations in the reentrant flat bands.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2005

Modeling of Unit-Cells With Z-Pins Using FLASH: Pre-Processing and Post Processing

Although the toughening properties of stitches, z-pins and similar structures have been studied extensively, investigations on the effect of z-pins on the in-plane properties of laminates are limited. A brief summary on the effect of z-pins on the in-plane tensile and compressive properties of composite laminates is presented together with a concise introduction into the finite element code FLASH. The remainder of the report illustrates the modeling aspect of unit cells with z-pins in FLASH and focuses on input and output data as well as post-processing of results.

Krueger, Ronald↗
DOE OSTI2022

Hyperspectral imaging of exciton confinement within a moiré unit cell with a subnanometer electron probe

Electronic and optical excitations in two-dimensional systems are distinctly sensitive to the presence of a moiré superlattice. Here we used cryogenic transmission electron microscopy and spectroscopy to simultaneously image the structural reconstruction and associated localization of the lowest-energy intralayer exciton in a rotationally aligned WS 2 -WSe 2 moiré superlattice. In conjunction with optical spectroscopy and ab initio calculations, we determined that the exciton center-of-mass wave function is confined to a radius of approximately 2 nanometers around the highest-energy stacking site in the moiré unit cell. Our results provide direct evidence that atomic reconstructions lead to the strongly confining moiré potentials and that engineering strain at the nanoscale will enable new types of excitonic lattices.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Residual Stresses Induced due to Curing of the Bulk Matrix in a Simplified Three-Dimensional (3D) Woven Repeating Unit Cell

It has been observed that 3D woven materials are highly susceptible to processes induced defects including tow misalignment, intratow and intertow cracking and/or voids. Adequate process modeling of 3D woven Polymer Matrix Composites (PMCs) is necessary to predict and estimate the effects of the manufacturing process on these defects. A preliminary step towards this is achieved with the commercial Finite Element Analysis (FEA) tool Abaqus complemented with written user subroutines to account for the effect of shrinkage and thermoelastic properties evolution as a function of the degree of cure of the bulk matrix phase in a 3D woven composite repeating unit cell (RUC). As a pathfinder, the process modeling framework is demonstrated on a simplified 3D woven RUC of an AS4/RIMR 135 system. Curing simulations are performed on the 3D woven RUC to observe the processing induced residual stresses. The results of the analysis show that high stress concentrations, present within the 3D intertow matrix bordering the binder tow, coincide with X-Ray computed tomography (X-Ray-CT) scan data depicting cracking in the same location

3D Woven↗
NASA NTRSDate not supplied

Effect of Boundary Conditions on Process-Induced Stresses in a Plain Weave Unit Cell

Woven polymer matrix composites (PMCs) are leveraged in aerospace applications for their desirable specific properties, yet they are vulnerable to high residual stresses during manufacturing and their complex geometry makes experimental results difficult to observe. Process modeling is needed to characterize the effects of the curing and predict end stress states. Finite element software can be used to model woven architectures, however accurate representation of processing conditions remains a challenge when it comes to selecting boundary conditions. The effect of BCs on process-induced stress within woven PMCs is studied. The commercial Finite Element Analysis (FEA) software Abaqus is coupled with user-written subroutines in a process modeling framework. A two-dimensionally (2D) woven PMC repeating unit cell (RUC) is modeled with TexGen and Abaqus. Virtual curing is imposed on the bulk matrix. The BC study is conducted with Free, Periodic, Flat, and Flat-Free configurations. Results show that the end stress state is sensitive to the boundary condition assumptions. Flat BC results show great agreement with Periodic BCs. Residual stress results from process modeling are then compared with a linear-elastic thermal cooldown analysis in Abaqus. Cooldown results indicate an overestimation in matrix stresses compared with process modeling.

micromechanics↗
NASA NTRS2016

Tool for Generation of MAC/GMC Representative Unit Cell for CMC/PMC Analysis

This document describes a recently developed analysis tool that enhances the resident capabilities of the Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC) 4.0. This tool is especially useful in analyzing ceramic matrix composites (CMCs), where higher fidelity with improved accuracy of local response is needed. The tool, however, can be used for analyzing polymer matrix composites (PMCs) as well. MAC/GMC 4.0 is a composite material and laminate analysis software developed at NASA Glenn Research Center. The software package has been built around the concept of the generalized method of cells (GMC). The computer code is developed with a user friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermomechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The primary focus of the current effort is to provide a graphical user interface (GUI) capability that generates a number of different user-defined repeating unit cells (RUCs). In addition, the code has provisions for generation of a MAC/GMC-compatible input text file that can be merged with any MAC/GMC input file tailored to analyze composite materials. Although the primary intention was to address the three different constituents and phases that are usually present in CMCs-namely, fibers, matrix, and interphase-it can be easily modified to address two-phase polymer matrix composite (PMC) materials where an interphase is absent. Currently, the tool capability includes generation of RUCs for square packing, hexagonal packing, and random fiber packing as well as RUCs based on actual composite micrographs. All these options have the fibers modeled as having a circular cross-sectional area. In addition, a simplified version of RUC is provided where the fibers are treated as having a square cross section and are distributed randomly. This RUC facilitates a speedy analysis using the higher fidelity version of GMC known as HFGMC. The first four mentioned options above support uniform subcell discretization. The last one has variable subcell sizes due to the primary intention of keeping the RUC size to a minimum to gain the speed ups using the higher fidelity version of MAC. The code is implemented within the MATLAB (The Mathworks, Inc., Natick, MA) developmental framework; however, a standalone application that does not need a priori MATLAB installation is also created with the aid of the MATLAB compiler.

Materials Engineering↗
NASA NTRS1993

Unit cell geometry of multiaxial preforms for structural composites

The objective of this study is to investigate the yarn geometry of multiaxial preforms. The importance of multiaxial preforms for structural composites is well recognized by the industry but, to exploit their full potential, engineering design rules must be established. This study is a step in that direction. In this work the preform geometry for knitted and braided preforms was studied by making a range of well designed samples and studying them by photo microscopy. The structural geometry of the preforms is related to the processing parameters. Based on solid modeling and B-spline methodology a software package is developed. This computer code enables real time structural representations of complex fiber architecture based on the rule of preform manufacturing. The code has the capability of zooming and section plotting. These capabilities provide a powerful means to study the effect of processing variables on the preform geometry. the code also can be extended to an auto mesh generator for downstream structural analysis using finite element method. This report is organized into six sections. In the first section the scope and background of this work is elaborated. In section two the unit cell geometries of braided and multi-axial warp knitted preforms is discussed. The theoretical frame work of yarn path modeling and solid modeling is presented in section three. The thin section microscopy carried out to observe the structural geometry of the preforms is the subject in section four. The structural geometry is related to the processing parameters in section five. Section six documents the implementation of the modeling techniques into the computer code MP-CAD. A user manual for the software is also presented here. The source codes and published papers are listed in the Appendices.

Ko, Frank↗