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Results for “compositional complexity”

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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Label-free time- and space-resolved exometabolite sampling of growing plant roots through nanoporous interfaces

Abstract Spatial and temporal profiling of metabolites within and between living systems is vital to understanding how chemical signaling shapes the composition and function of these complex systems. Measurement of metabolites is challenging because they are often not amenable to extrinsic tags, are diverse in nature, and are present with a broad range of concentrations. Moreover, direct imaging by chemically informative tools can significantly compromise viability of the system of interest or lack adequate resolution. Here, we present a nano-enabled and label-free imaging technology using a microfluidic sampling network to track production and distribution of chemical information in the microenvironment of a living organism. We describe the integration of a polyester track-etched (PETE) nanofluidic interface to physically confine the biological sample within the model environment, while allowing fluidic access via an underlying microfluidic network. The nanoporous interface enables sampling of the microenvironment above in a time-dependent and spatially-resolved manner. For demonstration, the diffusional flux through the PETE membrane was characterized to understand membrane performance, and exometabolites from a growing plant root were successfully profiled in a space- and time-resolved manner. This method and device provide a frame-by-frame description of the chemical environment that maps to the physical and biological characteristics of the sample.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Data-driven analysis and prediction of stable phases for high-entropy alloy design

High-entropy alloys (HEAs) represent a promising class of materials with exceptional structural and functional properties. However, their design and optimization pose challenges due to the large composition-phase space coupled with the complex and diverse nature of the phase formation dynamics. In this study, a data-driven approach that utilizes machine learning (ML) techniques to predict HEA phases and their composition-dependent phases is proposed. By employing a comprehensive dataset comprising 5692 experimental records encompassing 50 elements and 11 phase categories, we compare the performance of various ML models. Our analysis identifies the most influential features for accurate phase prediction. Furthermore, the class imbalance is addressed by employing data augmentation methods, raising the number of records to 1500 in each category, and ensuring a balanced representation of phase categories. The results show that XGBoost and Random Forest consistently outperform the other models, achieving 86% accuracy in predicting all phases. Additionally, this work provides an extensive analysis of HEA phase formers, showing the contributions of elements and features to the presence of specific phases. We also examine the impact of including different phases on ML model accuracy and feature significance. Notably, the findings underscore the need for ML model selection based on specific applications and desired predictions, as feature importance varies across models and phases. This study significantly advances the understanding of HEA phase formation, enabling targeted alloy design and fostering progress in the field of materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Motivated by the need to harness the properties of renewable and biodegradable polymers for the design and manufacturing of multi-scale structures with complex geometries, we have employed our additive manufacturing platform that leverages molecular self-assembly for the production of metre-scale structures characterized by complex geometries and heterogeneous material composition. As a precursor material, we used chitosan, a chemically modified form of chitin, an abundant and sustainable structural polysaccharide. We demonstrate the ability to control concentration-dependent crystallization as well as the induction of the preferred orientation of the polymer chains through the combination of extrusion-based robotic fabrication and directional toolpathing. Anisotropy is demonstrated and assessed through high-resolution micro-X-ray diffraction in conjunction with finite element simulations. Using this approach, we can leverage controlled and user-defined small-scale propagation of residual stresses to induce large-scale folding of the resulting structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Energy Shifts and Broadening of Excitonic Resonances in Electrostatically Doped Semiconductors

Tuning the density of resident electrons or holes in semiconductors through electrostatic doping provides crucial insight into the composition of the many excitonic complexes that are routinely observed as absorption or photoluminescence resonances in optical studies. Moreover, we can change the way these resonances shift and broaden in energy by controlling the quantum numbers (e.g., spin and valley) of the resident carriers with applied magnetic fields and doping levels, as well as by selecting the quantum numbers of the photoexcited or recombining electron-hole (𝑒−ℎ) pair through optical polarization. Here, we discuss the roles of distinguishability and optimality of excitonic complexes, showing them to be key ingredients that determine the energy shifts and broadening of optical resonances in charge-tunable semiconductors. A distinguishable 𝑒−ℎ pair means that the electron and hole undergoing photoexcitation or recombination have quantum numbers that are not shared by any of the resident carriers. An optimal excitonic complex refers to a complex whose particles come with all available quantum numbers of the resident carriers. Based on the carrier density, magnetic field, and light polarization, all optical resonances may be classified as either distinct or indistinct depending on the distinguishability of the 𝑒−ℎ pair, and the underlying excitonic complex can be classified as either optimal or suboptimal. The universality of these classifications, inherited from the fundamental Pauli exclusion principle, allows us to understand how optical resonances shift in energy and whether they should broaden as doping is increased. This understanding is supported by conclusive evidence that the broadening and decay of optical resonances cannot be simply attributed to enhanced screening when resident carriers are added to a semiconductor. Finally, applying the classification scheme in either monolayer or moiré heterobilayer semiconductor systems, we relate the energy shift and amplitude of the neutral-exciton resonance to the compressibility of the resident carrier gas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Advanced Methodology and Preliminary Measurements of Molecular and Mechanical Properties of Heart Valves under Dynamic Strain

Mammalian heart valves are soft tissue assemblies with multi-scale material properties. This is because they are constructs comprising both muscle and non-contractile extracellular matrix proteins (such as collagens and proteoglycans) and transition regions where one form of tissue structure becomes another, significantly different form. The leaflets of the mitral and tricuspid valves are connected to chordae tendinae which, in turn, bind through papillary muscles to the cardiac wall of the ventricle. The transition regions between these tissue subsets are complex and diffuse. Their material composition and mechanical properties have not been previously described with both micro and nanoscopic data recorded simultaneously, as reported here. Annotating the mechanical characteristics of these tissue transitions will be of great value in developing novel implants, improving the state of the surgical simulators and advancing robot-assisted surgery. We present here developments in multi-scale methodology that produce data that can relate mechanical properties to molecular structure using scanning X-ray diffraction. We correlate these data to corresponding tissue level (macro and microscopic) stress and strain, with particular emphasis on the transition regions and present analyses to indicate points of possible failure in these tissues.

valve failure↗
DOE OSTI2023

Fast-, Light-Cured Scintillating Plastic for 3D-Printing Applications

Additive manufacturing techniques enable a wide range of possibilities for novel radiation detectors spanning simple to highly complex geometries, multi-material composites, and metamaterials that are either impossible or cost prohibitive to produce using conventional methods. The present work identifies a set of promising formulations of photocurable scintillator resins capable of neutron-gamma pulse shape discrimination (PSD) to support the additive manufacturing of fast neutron detectors. The development of these resins utilizes a step-by-step, trial-and-error approach to identify different monomer and cross-linker combinations that meet the requirements for 3D printing followed by a 2-level factorial parameter study to optimize the radiation detection performance, including light yield, PSD, optical clarity, and hardness. The formulations resulted in hard, clear, PSD-capable plastic scintillators that were cured solid within 10 s using 405 nm light. The best-performing scintillator produced a light yield 83% of EJ-276 and a PSD figure of merit equaling 1.28 at 450–550 keVee.

Frandsen, Brian G. (ORCID:0000000319964320)↗
DOE OSTI2021

New Solids in As-O-Mo, As(P)-O-Mo(W) and As(P)-O-Nb(W) Systems That Exhibit Nonlinear Optical Properties

Interactions between well-mixed fine powders of As 2 O 3 , P 2 O 5 , MoO 3 , WO 3 and Nb 2 O 5 at different stoichiometry in quartz ampoules under vacuum at ~1000 °C in the presence of metallic molybdenum (or niobium), over several weeks, led to shiny dichroic crystalline materials being formed in cooler parts of the reaction vessel. An addition of small quantities of metals-Mo or Nb-was made with the aim of partially reducing their highly oxidized Mo(VI), W(VI) or Nb(V) species to corresponding Mo(V), W(V) and Nb(IV) centers, in order to form mixed valence solids. Sublimed crystals of four new compounds were investigated using a variety of techniques, with prime emphasis on the X-ray analysis, followed by spectroscopy (diffusion reflectance, IR, Raman and EPR), second harmonic generation (SHG), thermal analysis under N 2 and air atmosphere, and single crystals electrical conductivity studies. The results evidenced the formation of new complex solids of previously unknown compositions and structures. Three out of four compounds crystallized in non-centrosymmetric space groups and represent layered 2D polymeric puckered structures that being stacked on each other form 3D lattices. All new solids exhibit strong second-harmonic-generation (SHG effect; based on YAG 1064 nm tests with detection of 532 nm photons), and a rare photosalient effect when crystals physically move in the laser beam. Single crystals’ electrical conductivity of the four new synthesized compounds was measured, and the results showed their semiconductor behavior. Values of band gaps of these new solids were determined using diffusion reflectance spectroscopy in the visible region. Aspects of new solids’ practical usefulness are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

High-latitude troughs and the polar cap boundary

OGO 6 observations of troughs in the thermal plasma densities in the topside ionosphere are discussed. Ion mass spectrometer measurements were correlated with energetic electron detector and electric field measurements. It is shown that the variation of ion composition at high latitudes is complex and frequently characterized by mid-latitude and high-latitude density depression. Prominent high-latitude troughs in the atomic ion (H, He, O) distributions were seen to lie frequently near the polar cap boundary. This indicates that these troughs are unrelated to the plasmapause which is found on closed magnetic field lines away from the trapping boundary. The production of the high-latitude troughs is shown to be related to enhancements in the soft electron flux and/or to the convection electric field.

Grebowsky, J. M.↗
NASA NTRS1980

A first roadmap for kryptology

Studies of the complex variations of the isotopic composition of xenon in the solar system have been christened 'xenology'. In the title of the present investigation, the word 'kryptology' is employed to indicate the primary objective of the reported studies. This objective is related to the prediction of the isotopic composition of krypton which comes from a number of specific locations of a supernova in association with the isotopic compositions of xenon from these locations. Krypton is a logical candidate for testing the stellar theory on geochemical grounds, taking into account also the point of view of nucleosynthesis, because the isotopes of xenon and krypton are formed by the same thermonuclear processes in stars. The data and arguments presented in the investigation show that the treatment by Heymann and Dziczkaniec (1979), although not wrong, is too simplistic, because it has ignored the possibility of holdup and arrest in Xe network.

Heymann, D.↗
NASA NTRS1984

The Solid Model Geometry Generator (SMGG)

The Solid Model Geometry Generator (SMGG) system provides the capacity to model complex solid objects through the composition of primitive parts. The parts are specified through input of dimension and orientation parameters. The parts may later be edited, the model may be displayed (through a variety of display options), and the resulting geometry formatted for subsequent analysis. The SMGG system was originally constructed for use in the preliminary stages of space station and other spacecraft design. Because the system models a design through the use of basic shapes common to many solid objects and provides limited capabilities for producing irregularly shaped parts, it can be used for a variety of applications. Currently, seven primitive parts may be specified and produced through SMGG. These include boxes, spheres, cones, paraboloids, tori, and translationally or rotationally swept parts. Each part may be specified by the user through input of basic part dimensions and a local orientation. For example, a box is specified by its length, width, height and orientation in space (rotation, translation, and scaling).

Jones, K. H.↗
NASA NTRS1984

Acoustic emission evaluation of plasma-sprayed thermal barrier coatings

Acoustic emission techniques have recently been used in a number of studies to investigate the performance and failure behavior of plasma-sprayed thermal barrier coatings. Failure of the coating is a complex phenomena, especially when the composite nature of the coating is considered in the light of possible failure mechanisms. Thus it can be expected that both the metal and ceramic components (i.e., the bond coat and ceramic overlay) of a composite thermal protection system influence the macroscopic behavior and performance of the coating. The aim of the present work is to summarize the 'state-of-the-art' in terms of this initial work and indicate where future progress may be made.

Berndt, C. C.↗
NASA NTRS1985

Chemical components of the Apollo 15 regolith

The lunar regolith is a complex mixture of many components. Compositional data is used to identify and estimate the relative importance of the various chemical components of the regolith. The results and conclusions of four methods that were applied to Apollo 15 regolith data were reviewed to determine the important chemical components: graphical techniques, analysis of individual soil particles, factor analysis, and multicomponent mixing models. This synthesis relies heavily on data and conclusions from the literature as well as new analyses on 28 regolith breccia samples, 28 soil samples, and 50 individual 1 to 2 mm particles from soil 15272.

Korotev, R. L.↗
NASA NTRS1986

Display system software for the integration of an ADAGE 3000 programmable display generator into the solid modeling package C.A.D. software

A software system that integrates an ADAGE 3000 Programmable Display Generator into a C.A.D. software package known as the Solid Modeling Program is described. The Solid Modeling Program (SMP) is an interactive program that is used to model complex solid object through the composition of primitive geomeentities. In addition, SMP provides extensive facilities for model editing and display. The ADAGE 3000 Programmable Display Generator (PDG) is a color, raster scan, programmable display generator with a 32-bit bit-slice, bipolar microprocessor (BPS). The modularity of the system architecture and the width and speed of the system bus allow for additional co-processors in the system. These co-processors combine to provide efficient operations on and rendering of graphics entities. The resulting software system takes advantage of the graphics capabilities of the PDG in the operation of SMP by distributing its processing modules between the host and the PDG. Initially, the target host computer was a PRIME 850, which was later substituted with a VAX-11/785. Two versions of the software system were developed, a phase 1 and a phase 2. In phase 1, the ADAGE 3000 is used as a frame buffer. In phase II, SMP was functionally partitioned and some of its functions were implemented in the ADAGE 3000 by means of ADAGE's SOLID 3000 software package.

Montoya, R. J.↗
NASA NTRS1986

SMP: A solid modeling program version 2.0

The Solid Modeling Program (SMP) provides the capability to model complex solid objects through the composition of primitive geometric entities. In addition to the construction of solid models, SMP has extensive facilities for model editing, display, and analysis. The geometric model produced by the software system can be output in a format compatible with existing analysis programs such as PATRAN-G. The present version of the SMP software supports six primitives: boxes, cones, spheres, paraboloids, tori, and trusses. The details for creating each of the major primitive types is presented. The analysis capabilities of SMP, including interfaces to existing analysis programs, are discussed.

Randall, D. P.↗
NASA NTRS1989

Chemical and isotopic constraints on the petrogenesis of the large mare basalt clast in breccia 15459

Results are presented that demonstrate that the large mare basalt clast in Apollo 15 breccia 15459 may represent one or more independent magma types. The complex nonequilibrium pyroxene and plagioclase compositions and relatively abundant mesostasis suggest that the 15459 clast is not a slowly cooled crystal cumulate. The addition of about 40 percent olivine to an olivine-normative basalt parental magma is found to be necessary to explain the high MgO abundances of picritic basalts by the accumulation of olivine in the magma. The present clast has a slightly younger age and a slightly higher Sr-87/Sr-86 ratio than most Apollo 15 basalts.

Nyquist, L.↗
NASA NTRS1989

Mechanisms controlling fatigue damage development in continuous fiber reinforced metal matrix composites

Damage in continuous fiber reinforced metal matrix composite materials can be quite complex since there are a number of different constituents (fiber, matrix, and the fiber/matrix interface) that can fail. Multidirectional lay-ups have an even greater number of possible damage orientations and mechanisms. Based on the simplifying assumption of equivalent constituent strain states in the absence of damage, a strain based failure criteria may be applied to determine when and where initial damage will occur. Based on the relative strain to fatigue failure of the fiber and matrix, the possible damage mechanisms of an MMC can be grouped into three categories: (1) matrix dominated, (2) fiber dominated, and (3) self-similar damage growth. A fourth type of damage development, fiber/matrix interface failure, is dependent on the relative strength of the fiber/matrix interface and the matrix yield strength. These four types of damage are discussed and illustrated by examples.

Johnson, W. S.↗
NASA NTRS1989

Automatic determination of fault effects on aircraft functionality

The problem of determining the behavior of physical systems subsequent to the occurrence of malfunctions is discussed. It is established that while it was reasonable to assume that the most important fault behavior modes of primitive components and simple subsystems could be known and predicted, interactions within composite systems reached levels of complexity that precluded the use of traditional rule-based expert system techniques. Reasoning from first principles, i.e., on the basis of causal models of the physical system, was required. The first question that arises is, of course, how the causal information required for such reasoning should be represented. The bond graphs presented here occupy a position intermediate between qualitative and quantitative models, allowing the automatic derivation of Kuipers-like qualitative constraint models as well as state equations. Their most salient feature, however, is that entities corresponding to components and interactions in the physical system are explicitly represented in the bond graph model, thus permitting systematic model updates to reflect malfunctions. Researchers show how this is done, as well as presenting a number of techniques for obtaining qualitative information from the state equations derivable from bond graph models. One insight is the fact that one of the most important advantages of the bond graph ontology is the highly systematic approach to model construction it imposes on the modeler, who is forced to classify the relevant physical entities into a small number of categories, and to look for two highly specific types of interactions among them. The systematic nature of bond graph model construction facilitates the process to the point where the guidelines are sufficiently specific to be followed by modelers who are not domain experts. As a result, models of a given system constructed by different modelers will have extensive similarities. Researchers conclude by pointing out that the ease of updating bond graph models to reflect malfunctions is a manifestation of the systematic nature of bond graph construction, and the regularity of the relationship between bond graph models and physical reality.

Feyock, Stefan↗
NASA NTRS1993

Development of an explicit multiblock/multigrid flow solver for viscous flows in complex geometries

A new computer program is being developed for doing accurate simulations of compressible viscous flows in complex geometries. The code employs the full compressible Navier-Stokes equations. The eddy viscosity model of Baldwin and Lomax is used to model the effects of turbulence on the flow. A cell centered finite volume discretization is used for all terms in the governing equations. The Advection Upwind Splitting Method (AUSM) is used to compute the inviscid fluxes, while central differencing is used for the diffusive fluxes. A four-stage Runge-Kutta time integration scheme is used to march solutions to steady state, while convergence is enhanced by a multigrid scheme, local time-stepping and implicit residual smoothing. To enable simulations of flows in complex geometries, the code uses composite structured grid systems where all grid lines are continuous at block boundaries (multiblock grids). Example results are shown a flow in a linear cascade, a flow around a circular pin extending between the main walls in a high aspect-ratio channel, and a flow of air in a radial turbine coolant passage.

Steinthorsson, E.↗