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113 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Various Low-Symmetry Phases in High- χ and Conformationally Asymmetric PDMS- b -PTFEA Copolymers

Since the discovery of the Frank–Kasper (FK) phase a decade ago, single-component block copolymer systems have offered unique opportunities to explore the structural and phase-transition properties of topologically close-packed FK phases composed of point-particle motifs. Here, we present the formation of complex low-symmetry phases and their thermodynamic stability using high-χ and high-ε linear diblock copolymers, where χ and ε are the Flory–Huggins interaction parameter and conformational asymmetry between the two blocks, respectively. In this work, a series of polydimethylsiloxane-b-poly(2,2,2-trifluoroethyl acrylate) (PDMS-b-PTFEA) copolymers are prepared by tuning the volume fraction ($f_{\text{PTFEA}}$) of a minor PTFEA block. The packing structures of PDMS-b-PTFEAs are mapped in the space of temperature versus $f_{\text{PTFEA}}$ using X-ray scattering measurements. In addition to the packing structures reported earlier, we identify another A15 phase at higher $f_{\text{PTFEA}}$ close to a hexagonally packed cylinder (HEX) phase and establish the phase sequence of HEX–A15–σ–C14–BCC with decreasing $f_{\text{PTFEA}}$. Theoretical calculation of relative free-energy densities confirms the experimental phase sequence of the composition-dependent sphere-packing structures. Interestingly, the domain sizes of three-dimensional (3D) sphere-packing structures are nearly temperature-invariant compared to that of a two-dimensional HEX structure, and we attribute this dimensional stability to the strong enthalpic effects in the formation of 3D packing structures and the geometrical characteristics of spherical domains. Our results demonstrate that the interaction parameter χ, together with the known role of conformational asymmetry ε, serves as the primary thermodynamic parameter for selecting and stabilizing various low-symmetry packing structures in sphere-forming linear diblock copolymer systems.

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

Chemistry, Structure, and Function of Lone Pairs in Extended Solids

The lone pair has been a known feature of the electronic structure of molecules for over 100 years. Beginning with the pioneering work of Lewis and others that was later developed into useful guidelines for predicting molecular structure, lone pairs and their steric consequences are now taught at the very earliest stages of a chemistry education. In the crystalline solid state, lone pairs have perhaps had a less visible yet equally consequential role, with a significant impact on a range of properties and functionalities. Important properties associated with s 2 electron-derived lone pairs include their role in creating conditions favorable for ion transport, in the formation and correlation of local dipoles and the resulting polar behavior leading to ferroics and multiferroics, in increasing the refractive index of glass, in reducing the thermal conductivity of thermoelectric materials, and in breaking local symmetry permitting second-harmonic light generation.. In recent years, the role of the lone pair in developing the electronic structure of some topological quantum materials has also been recognized. While structural distortions due to lone pairs have traditionally been characterized through their crystallography, recent advances in scattering and spectroscopy have revealed the presence of local lone pair-driven distortions that do not correlate over long length scales. The role of these crystallographically “hidden” lone pairs, their detection, and their impact on properties have become a growing body of work in the literature. Hidden lone pairs are an effective argument for considering a role for lone pairs that goes beyond their being objects that occupy space in the coordination polyhedra of cations. This Account introduces the chemistry of lone pairs in extended crystalline solids, including a discussion of when they are stereochemically active, how they manifest in the structure, and how their chemistry can be tuned by the chemical environment around them. Eventually, all of these factors work in unison to help develop and tune properties of interest. Certain specific examples of structure–property relationships in materials that are driven by lone pair behavior are described here, including the potential impact of lone pairs on the optical and electronic properties of hybrid halide perovskite compounds that are relevant to their photovoltaic applications. Here, we highlight the role of lone pairs in the dielectric behavior of geometrically frustrated pyrochlores, the temperature-dependent optoelectronic behavior of halide perovskites, the polar phase transitions in lead-free ferroelectric perovskites, and the compositional insulator-to-metal transition in ruthenium pyrochlores. The theme underpinning this Account is that the lone pair can be considered to be a powerful design element for a broad range of material function.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Structure of domain walls in chiral spin liquids

The chiral spin liquid is a canonical state of quantum spins combining topological and symmetry-breaking order, and possible experimental realizations have attracted growing interest. We examine the physics at interfaces between chiral spin liquid domains of opposite chirality. We show that a self-consistent mean-field description of spinons remains possible in the vicinity of a domain wall and use this to formulate a Ginzburg–Landau theory of the domain wall. The bulk of a chiral spin liquid contains gapped spinon excitations and gauge fluctuations, set by a finite spinon mass and a nonzero spinon Chern number. A third class of excitations consists of amplitude fluctuations of the spinon hoppings, which admit a geometric interpretation in terms of effective vielbein fields. These fluctuations are usually neglected because they are irrelevant for a homogeneous chiral spin liquid and are suppressed in standard large- N treatments. Going beyond the purely topological Chern–Simons limit, we incorporate these fluctuations into an effective field theoretic framework and show that they generate momentum-dependent corrections, including Chern–Simons-like linear terms and higher-order contributions, beyond the universal topological limit. We then analyze nontopological properties, including domain wall tension and edge velocity, and explain how they modify observables relative to the uniform case. These results connect measurable, nonuniversal quantities such as domain wall width, domain wall tension, and edge velocity to microscopic parameters and provide concrete targets for experiments.

domain walls↗
NASA NTRS1999

Sonic Boom Prediction and Minimization of the Douglas Reference OPT5 Configuration

Conventional CFD methods and grids do not yield adequate resolution of the complex shock flow pattern generated by a real aircraft geometry. As a result, a unique grid topology and supersonic flow solver was developed at Northrop Grumman based on the characteristic behavior of supersonic wave patterns emanating from the aircraft. Using this approach, it was possible to compute flow fields with adequate resolution several body lengths below the aircraft. In this region, three-dimensional effects are diminished and conventional two-dimensional modified linear theory (MLT) can be applied to estimate ground pressure signatures or sonic booms. To accommodate real aircraft geometries and alleviate the burdensome grid generation task, an implicit marching multi-block, multi-grid finite-volume Euler code was developed as the basis for the sonic boom prediction methodology. The Thomas two-dimensional extrapolation method is built into the Euler code so that ground signatures can be obtained quickly and efficiently with minimum computational effort suitable to the aircraft design environment. The loudness levels of these signatures can then be determined using a NASA generated noise code. Since the Euler code is a three-dimensional flow field solver, the complete circumferential region below the aircraft is computed. The extrapolation of all this field data from a cylinder of constant radius leads to the definition of the entire boom corridor occurring directly below and off to the side of the aircraft's flight path yielding an estimate for the entire noise "annoyance" corridor in miles as well as its magnitude. An automated multidisciplinary sonic boom design optimization software system was developed during the latter part of HSR Phase 1. Using this system, it was found that sonic boom signatures could be reduced through optimization of a variety of geometric aircraft parameters. This system uses a gradient based nonlinear optimizer as the driver in conjunction with a computationally efficient Euler CFD solver (NIIM3DSB) for computing the three-dimensional near-field characteristics of the aircraft. The intent of the design system is to identify and optimize geometric design variables that have a beneficial impact on the ground sonic boom. The system uses a simple wave drag data format to specify the aircraft geometry. The geometry is internally enhanced and analytic methods are used to generate marching grids suitable for the multi-block Euler solver. The Thomas extrapolation method is integrated into this system, and hence, the aircraft's centerline ground sonic boom signature is also automatically computed for a specified cruise altitude and yields the parameters necessary to evaluate the design function. The entire design system has been automated since the gradient based optimization software requires many flow analyses in order to obtain the required sensitivity derivatives for each design variable in order to converge on an optimal solution. Hence, once the problem is defined which includes defining the objective function and geometric and aerodynamic constraints, the system will automatically regenerate the perturbed geometry, the necessary grids, the Euler solution, and finally the ground sonic boom signature at the request of the optimizer.

Siclari, Michael J.↗
NASA NTRS1998

A Geometry Based Infra-Structure for Computational Analysis and Design

The computational steps traditionally taken for most engineering analysis suites (computational fluid dynamics (CFD), structural analysis, heat transfer and etc.) are: (1) Surface Generation -- usually by employing a Computer Assisted Design (CAD) system; (2) Grid Generation -- preparing the volume for the simulation; (3) Flow Solver -- producing the results at the specified operational point; (4) Post-processing Visualization -- interactively attempting to understand the results. For structural analysis, integrated systems can be obtained from a number of commercial vendors. These vendors couple directly to a number of CAD systems and are executed from within the CAD Graphical User Interface (GUI). It should be noted that the structural analysis problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go to Initial Graphics Exchange Specification (IGES) or Standard Exchange Program (STEP) files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D data formats). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Specifically the problems with this procedure are:(1) File based -- Information flows from one step to the next via data files with formats specified for that procedure. File standards, when they exist, are wholly inadequate. For example, geometry from CAD systems (transmitted via IGES files) is defined as disjoint surfaces and curves (as well as masses of other information of no interest for the Grid Generator). This is particularly onerous for modern CAD systems based on solid modeling. The part was a proper solid and in the translation to IGES has lost this important characteristic. STEP is another standard for CAD data that exists and supports the concept of a solid. The problem with STEP is that a solid modeling geometry kernel is required to query and manipulate the data within this type of file. (2) 'Good' Geometry. A bottleneck in getting results from a solver is the construction of proper geometry to be fed to the grid generator. With 'good' geometry a grid can be constructed in tens of minutes (even with a complex configuration) using unstructured techniques. Adroit multi-block methods are not far behind. This means that a million node steady-state solution can be computed on the order of hours (using current high performance computers) starting from this 'good' geometry. Unfortunately, the geometry usually transmitted from the CAD system is not 'good' in the grid generator sense. The grid generator needs smooth closed solid geometry. It can take a week (or more) of interaction with the CAD output (sometimes by hand) before the process can begin. One way Communication. (3) One-way Communication -- All information travels on from one phase to the next. This makes procedures like node adaptation difficult when attempting to add or move nodes that sit on bounding surfaces (when the actual surface data has been lost after the grid generation phase). Until this process can be automated, more complex problems such as multi-disciplinary analysis or using the above procedure for design becomes prohibitive. There is also no way to easily deal with this system in a modular manner. One can only replace the grid generator, for example, if the software reads and writes the same files. Instead of the serial approach to analysis as described above, CAPRI takes a geometry centric approach. This makes the actual geometry (not a discretized version) accessible to all phases of the analysis. The connection to the geometry is made through an Application Programming Interface (API) and NOT a file system. This API isolates the top-level applications (grid generators, solvers and visualization components) from the geometry engine. Also this allows the replacement of one geometry kernel with another, without effecting these top-level applications. For example, if UniGraphics is used as the CAD package then Parasolid (UG's own geometry engine) can be used for all geometric queries so that no solid geometry information is lost in a translation. This is much better than STEP because when the data is queried, the same software is executed as used in the CAD system. Therefore, one analyzes the exact part that is in the CAD system. CAPRI uses the same idea as the commercial structural analysis codes but does not specify control. Software components of the CAD system are used, but the analysis suite, not the CAD operator, specifies the control of the software session. This also means that the license issues (may be) minimized and individuals need not have to know how to operate a CAD system in order to run the suite.

Haimes, Robert↗