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Results for “structure formation”

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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

The small scale structure of the interstellar medium in the Orion association: The flotsam of star formation

The small scale dynamics and structure of the interstellar medium of the Orion OB1b, c association was studied using IUE high dispersion SWP and LWR/LWP spectra. The area surveyed centers on the Belt and encompasses the Orion Cloak. The dynamics and abundances of the ionized and warm neutral gas surrounding the central parts of the association are determined using 35 B stars. Results are compared with the picture of the Orion interstellar medium gained using COPERNICUS, especially for the structure and dynamics of the Orion Cloak.

Sonneborn, G.↗
DOE OSTI2022

In Situ Studies of the Formation of MoP Catalysts and Their Structure under Reaction Conditions for Higher Alcohol Synthesis: The Role of Promoters and Mesoporous Supports

Three formulations of a molybdenum phosphide (MoP) catalyst system were characterized for the higher alcohol synthesis (HAS) reaction using in situ X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), monitoring the chemical phase evolution during activation and under reaction conditions. Here, the in situ study herein provides important insights into the effect of the support and of K that lead to high performance in HAS for K-promoted MoP supported on carbon, as evidenced by previous studies (ethanol selectivity: 29%; conversion: 5%). During the activation process, XAS shows that the carbon-supported samples reduce and reach a highly crystalline state at a lower temperature than the SBA-15-supported sample, indicating a substantial difference in catalyst activation. After activation, the samples are introduced to relevant reaction conditions resulting in spectra fairly similar to one another. XRD results corroborate the difference in the degree of crystallinity of these samples, in alignment with the XAS, and reveal the formation of crystalline potassium pyrophosphate (K 4 P 2 O 7 ) during the activation period of the K-promoted samples. This K 4 P 2 O 7 phase remains present under reaction conditions. Taken together, these results provide insights into the roles played by the carbon support and K promotion, connecting activity to electronic and crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Generalizable, tunable control of divalent cation solvation structure via mixed anion contact ion pair formation

Multivalent batteries are a promising new technology for energy storage, but they face challenges to developing suitable electrolytes that can support reversible deposition/dissolution at the metal anode and enable compatibility with high voltage oxide cathode materials. Here, in this work, we investigate the solvation behavior of Zn 2+ , Mg 2+ , Ca 2+ and Cu 2+ in mixed anion electrolytes containing TFSI - and Cl - . Raman and nuclear magnetic resonance spectroscopies are utilized to probe the bulk solvation structure of these electrolytes and demonstrate that mixed anion contact ion pairs (CIPs) are formed in all four systems, indicating this behavior is likely general to divalent cations. Furthermore, the relative population of mixed anion CIPs can be tuned by controlling the relative ratio of TFSI : Cl, with significant CIP populations observed even at low relative fractions of Cl - . These findings imply that modifying the anion chemistry can easily adjust the solvation structure of bulk cations, which has important implications for the development of next-generation electrolytes. By understanding the factors that influence the formation of mixed anion CIPs, we can design systems that promote the formation of electrochemically-active solvation structures that can enable multivalent batteries with improved performance and lifetimes.

25 ENERGY STORAGE↗
DOE OSTI2024

Emergent Properties from Three-Dimensional Assemblies of (Nano)particles in Confined Spaces

The assembly of (nano)particles into compact hierarchical structures yields emergent properties not found in the individual constituents. The formation of these structures relies on a profound knowledge of the nanoscale interactions between (nano)particles, which are often designed by researchers aided by computational studies. These interactions have an effect when the (nano)particles are brought into close proximity, yet relying only on diffusion to reach these closer distances may be inefficient. Recently, physical confinement has emerged as an efficient methodology to increase the volume fraction of (nano)particles, rapidly accelerating the time scale of assembly. Specifically, the high surface area of droplets of one immiscible fluid into another facilitates the controlled removal of the dispersed phase, resulting in spherical, often ordered, (nano)particle assemblies. In this review, we discuss the design strategies, computational approaches, and assembly methods for (nano)particles in confined spaces and the emergent properties therein, such as trigger-directed assembly, lasing behavior, and structural photonic color. Finally, we provide a brief outlook on the current challenges, both experimental and computational, and farther afield application possibilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Click-chemistry compatible structures, click-chemistry functionalized structures, and materials and methods for making the same

According to various embodiments, systems, methods, and computer program products for click-chemistry compatible structures, additive manufacturing resins for forming the same, and method of formation of such structures and resins, as well as techniques for functionalizing click-chemistry compatible structures are disclosed. The inventive structures generally include a plurality of photo polymerized molecules structurally arranged according to a three-dimensional pattern, while surfaces of the structure are functionalized with one or more click-chemistry compatible molecules each having one or more click-chemistry compatible functional groups. The structures may be formed from single- or dual-component resins, each having unique synthetic pathways. The resulting structures may be functionalized for utility in a wide range of applications by leveraging click chemistry to further functionalize the structure with organic additives also compatible with click-chemistry reaction schemes.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Structure Deformation Calculation Program Based on Displacement Theory for Shape Predictions

Separated programs were written in C/C++ to validate the Displacement Transfer Functions. The Structure Deformation Calculation Program was written to combine all of the programs to calculate deformed shapes of a structure using surface strain data and structural geometrical parameters. Users do not need to know the material properties, nor the complex internal structures geometry because the Displacement Theory is purely geometrical in nature. Users only need to know the structure types as defined in this report and information such as the structure length, depth factors, number of strain sensors, and the surface strains measured at the strain-sensing stations installed on the structures. Depending on the structure type, an applicable Displacement Transfer Function will be used. This program requires two input files created by users; the recorded strain data file in comma-separated values format and the structure geometry data file in text format. The program will output the out-of-plane deflections, slopes, cross-sectional twist angles, and depth factors if applicable. All output files are created in comma-separated values format. A section in this report describes step-by-step procedures on how to use the Structure Deformation Calculation Program for structure deformed shape calculations.

Displacement theory↗
DOE OSTI2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.

Chemistry↗
NASA NTRS2005

Parallel Estimators and Communication in Spacecraft Formations

This paper investigates the closed-loop dynamics of systems controlled via parallel estimators. This structure arises in formation flying problems when each spacecraft bases its control action on an internal estimate of the complete formation state. For LTI systems a separation principle shows that the necessary and sufficient conditions for overall system stability are more stringent than the single controller case; the controllers' open-loop dynamics necessarily appear in the closed-loop dynamics. Communication amongst the spacecraft can be used to specify the complete system dynamics and a framework for integrating the design of the communication links into the formation flying control design problem is presented.

communications↗
NASA NTRS1993

Bifurcation analysis of a simple analytic model of self-propagating star formation

We investigate the structure and stability of rotationally symmetric nonhomogeneous time-independent solutions derived from a simple analytic model of self-propagating star formation. For this purpose we employ two methodologies: We use bifurcation theoretical methods to prove the existence of nonhomogeneous axisymmetric stationary solutions of an appropriate nonlinear evolution equation for the stellar density. We show that the nonhomogeneous solution branch bifurcates from the homogeneous one at a critical parameter value of the star formation rate. Further, the analytical theory allows us to show that the new solution set is stable in the weakly nonlinear regime near the bifurcation point. To follow the solution branch further, we use numerical methods. The numerical calculation shows the structure and stability of these solutions. We conclude that no periodic time-dependent solutions of this special model exist, and no further bifurcations can be found. The same results have been found in simulations of stochastic self-propagating star formation based on similar models. Therefore, our findings provide a natural explanation, why long-lived large-scale structure have not been found in those simulations.

Neukirch, Thomas↗
DOE OSTI2021

Reviewing computational studies of defect formation and behaviors in carbon fiber structural units

Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials research because of their unique electronic, vibrational, and mechanical properties, leading to a broad range of potential and realized applications. One key application is their role as basic structural units of carbon fiber (CF), a lightweight alternative to steel. In CF, a delicate relationship exists between ultimate material strength and the atomic-scale density of defects contained at the inter- and intra-subunit levels. Computational studies provide insight into the stability of various types of defects that can form in these systems and connect with experimental observables such as bandgap and spectroscopic measurements. Therefore, the literature contains many computational studies that focus on changes induced by defects, including vacancies and Dienes transformations (Stone-Wales and Thrower defects). However, wide-ranging methods and cell sizes have been used, and property-specific information is often lacking. Furthermore, this review summarizes key literature findings, paying particular attention to changes in the electronic, vibrational, and mechanical properties induced by defects in graphitic materials relevant to CF.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Formation and characterization of hydride rim structures in Zircaloy-4 nuclear fuel cladding tubes

Zirconium alloy tubes used as nuclear fuel cladding are subject to oxidation and subsequent hydrogen pickup during their long service in commercial light water reactors. The hydrogen picked up in the cladding can precipitate as a brittle hydride rim feature on the cladding outer surface. Here, to better understand the effect of hydride rims on the fracture behavior of stress-relieved zirconium alloy cladding tubes, a procedure to produce these rim-like structures has been developed and is described herein. Extensive characterization of the ‘as hydrided’ tubes is performed. The hydrogen charging apparatus consists of a tube furnace with a quartz chamber that is connected to a vacuum pump as well as a bottle of pure hydrogen gas. The charging station uses a static charge of hydrogen as opposed to a flowing gas. The chief advantage of this approach is the ability to monitor the pressure drop in the hydriding chamber and correlate this pressure drop to a known rate of hydrogen pickup in the cladding tube. It was found that the hydrogen partial pressure, metal temperature, and surface treatment all clearly played a role in whether a hydride rim was formed. Extensive characterization of the hydride rims shows they consist of needle like platelets of δ phase hydrides (ZrH1.66) oriented in the circumferential direction with a radial spacing of several microns in a sandwich-like structure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas streams. However, previous simulations have shown that acid gases (H 2 O, NO 2 , and SO 2 ) react with the hydroxyl on the BDC linkers to form protonated acid gases as a potential degradation mechanism. Herein, gas-phase computational approaches were used to identify the formation energies of these secondary protonated acid gases across multiple BDC linker molecules. Formation energies for secondary protonated acid gases were evaluated using both density functional theory (DFT) and correlated wave function methods for varying BDC–gas reaction mechanisms. Upon validation of DFT to reproduce wave function calculation results, rotated conformational linkers and chemically functionalized BDC linkers with -OH, -NH 2 , and -SH were investigated. Furthermore, the calculations show that the rotational conformation affects the molecule stability. Double-functionalized BDC linkers, where two functional groups are substituted onto BDC, showed varied reaction energies depending on whether the functional groups donate or withdraw electrons from the aromatic system. Based on these results, BDC linker design must balance adsorption performance with degradation via linker dehydrogenation for the design of stable MOFs for acid gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Formation of three-dimensional bicontinuous structures via molten salt dealloying studied in real-time by in situ synchrotron X-ray nano-tomography

Abstract Three-dimensional bicontinuous porous materials formed by dealloying contribute significantly to various applications including catalysis, sensor development and energy storage. This work studies a method of molten salt dealloying via real-time in situ synchrotron three-dimensional X-ray nano-tomography. Quantification of morphological parameters determined that long-range diffusion is the rate-determining step for the dealloying process. The subsequent coarsening rate was primarily surface diffusion controlled, with Rayleigh instability leading to ligament pinch-off and creating isolated bubbles in ligaments, while bulk diffusion leads to a slight densification. Chemical environments characterized by X-ray absorption near edge structure spectroscopic imaging show that molten salt dealloying prevents surface oxidation of the metal. In this work, gaining a fundamental mechanistic understanding of the molten salt dealloying process in forming porous structures provides a nontoxic, tunable dealloying technique and has important implications for molten salt corrosion processes, which is one of the major challenges in molten salt reactors and concentrated solar power plants.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystallization of binary nanocrystal superlattices and the relevance of short-range attraction

The synthesis of binary nanocrystal superlattices (BNSLs) enables the targeted integration of orthogonal physical properties, such as photoluminescence and magnetism, into a single superstructure, unlocking a vast design space for multifunctional materials. However, the formation mechanism of BNSLs remains poorly understood, restricting the prediction of the structure and properties of superlattices. Here we use a combination of in situ scattering and molecular simulation to elucidate the self-assembly of two common BNSLs (AlB 2 and NaZn 13 ) through emulsion templating. Our self-assembly experiments reveal that no intermediate structures precede the formation of the final binary phases, indicating that their formation proceeds through classical nucleation. Using simulations, we find that, despite the formation of AlB 2 and NaZn 13 typically being attributed to entropy, their self-assembly is most consistent with the nanocrystals possessing short-range interparticle attraction, which we find can accelerate nucleation kinetics in BNSLs. Here, we also find homogeneous, classical nucleation in simulations, corroborating our experiments. These results establish a robust correspondence between experiment and theory, paving the way towards prediction of BNSLs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transferring predictions of formation energy across lattices of increasing size*

In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of the nickel-platinum solid solution alloy across atomic structures of increasing sizes. The original dataset was generated with the large-scale atomic/molecular massively parallel simulator using the second nearest-neighbor modified embedded-atom method empirical interatomic potential. Geometry optimization was performed on the initially randomly generated face centered cubic crystal structures and the formation energy has been calculated at each step of the geometry optimization, with configurations spanning the whole compositional range. Using data from various steps of the geometry optimization, we first trained our open-source, scalable implementation of GCNN called HydraGNN on a lattice of 256 atoms, which accounts well for the short-range interactions. Using this data, we predicted the formation energy for lattices of 864 atoms and 2048 atoms, which resulted in lower-than-expected accuracy due to the long-range interactions present in these larger lattices. We accounted for the long-range interactions by including a small amount of training data representative for those two larger sizes, whereupon the predictions of HydraGNN scaled linearly with the size of the lattice. Therefore, our strategy ensured scalability while reducing significantly the computational cost of training on larger lattice sizes.

36 MATERIALS SCIENCE↗