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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
DOE OSTI2020

Chemically controlled shape-morphing of elastic sheets

Two-dimensional responsive materials that change shape into complex three-dimensional structures are valuable for creating systems ranging from wearable electronics to soft robotics. Typically, the final 3D structure is unique and predetermined through the materials’ processing. Here, we use theory and simulation to devise a distinctive approach for driving shape changes of 2D elastic sheets in fluid-filled microchambers. The sheets are coated with catalyst to generate controllable fluid flows, which transform the sheets into complex 3D shapes. A given shape can be achieved by patterning the arrangement of the catalytic domains on the sheet and introducing the appropriate reactant to initiate a specific catalytic reaction. Moreover, a single sheet that encompasses multiple catalytic domains can be transformed into a variety of 3D shapes through the addition of one or more reactants. Materials systems that morph on-demand into a variety of distinct structures can simplify manufacturing processes and broaden the utility of soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Making the most of your electrons: Challenges and opportunities in characterizing hybrid interfaces with STEM

Inspired by the unique architectures composed of hard and soft materials in natural and biological systems, synthetic hybrid structures and associated hard-soft interfaces have recently evoked significant interest. Soft matter is typically dominated by structural fluctuations even at room temperature, while hard matter is governed by rigid mechanical behavior. This dichotomy offers considerable opportunities to leverage the disparate properties offered by these components across a wide spectrum spanning from basic science to engineering insights with significant technological overtones. Such hybrid structures, which include polymer nanocomposites, DNA functionalized nanoparticle superlattices, and metal organic frameworks to name a few, have delivered promising insights into the technologically relevant applications such as catalysis, environmental remediation, optoelectronics, and medicine. The interfacial structure between the hard and soft phases demonstrates features across a variety of length scales and often strongly influence the functionality of hybrid systems. While scanning/transmission electron microscopy (S/TEM) has proven to be a valuable tool for acquiring intricate molecular and nanoscale details of these interfaces, the unusual nature of hybrid composites presents a suite of challenges that make assessing or establishing structure–property relationships especially difficult. There are additional considerations at all stages of sample analysis from preparing electron-transparent samples to obtaining sufficient contrast to resolve the interface between dissimilar materials given the dose sensitivity of soft materials. Here, we discuss each of these challenges and supplement a review of recent developments in the field with additional experimental investigations and simulations to present solutions for attaining a nano or molecular-level understanding of these interfaces. These solutions present a host of opportunities for investigating the role interfaces play in this unique class of functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical Properties of 2D LiInP 2 Se 6 : Implication for Semiconductor Applications

Metal phosphorus trichalcogenides (MPTCs) are emerging 2D semiconductor materials with unique functional properties that set them apart from other 2D systems. Despite the importance of their mechanical properties for improving the semiconductor device’s durability and performance, as well as for utilizing strain effects to customize material properties and create new functionality, our current understanding of MPTCs’ mechanical behavior is lacking and lags behind our knowledge of their other properties. Here, we use LiInP 2 Se 6 as a model example of MPTCs and report the first experimental measurements of the elastic and plastic (fracture) properties along both in-plane and out-of-plane directions by atomic force microscopy and nanoindentation. Being a 2D material that is entirely inorganic, LiInP 2 Se 6 surprisingly exhibits mechanical properties that resemble those of hybrid organic–inorganic materials rather than pure inorganic 2D materials. It has a soft crystal structure with low elastic moduli, a low difference in in-plane vs out-of-plane mechanical properties, and a combination of elastic and plastic characteristics of hybrid organic–inorganic materials. Furthermore, our work provides the mechanical information critically needed to mitigate and/or harness the strain effects in LiInP 2 Se 6 -based semiconductor devices and sheds light on the mechanical behaviors of MPTCs with indispensable insights.

2D semiconductor↗
DOE OSTI2024

Topological Data Analysis for Particulate Gels

Soft gels, formed via the self-assembly of particulate materials, exhibit intricate multiscale structures that provide them with flexibility and resilience when subjected to external stresses. Here, this work combines particle simulations and topological data analysis (TDA) to characterize the complex multiscale structure of soft gels. Our TDA analysis focuses on the use of the Euler characteristic, which is an interpretable and computationally scalable topological descriptor that is combined with filtration operations to obtain information on the geometric (local) and topological (global) structure of soft gels. We reduce the topological information obtained with TDA using principal component analysis (PCA) and show that this provides an informative low-dimensional representation of the gel structure. We use the proposed computational framework to investigate the influence of gel preparation (e.g., quench rate, volume fraction) on soft gel structure and to explore dynamic deformations that emerge under oscillatory shear in various response regimes (linear, nonlinear, and flow). Our analysis provides evidence of the existence of hierarchical structures in soft gels, which are not easily identifiable otherwise. Moreover, our analysis reveals direct correlations between topological changes of the gel structure under deformation and mechanical phenomena distinctive of gel materials, such as stiffening and yielding. In summary, we show that TDA facilitates the mathematical representation, quantification, and analysis of soft gel structures, extending traditional network analysis methods to capture both local and global organization.

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

Characterization of biological materials with soft X-ray scattering

The complex structure of biological assemblies is crucial for function yet challenging to discern given the chemical similarities between constituent components. Hard X-ray techniques, for example, rely on small density differences between domains that lead to modest scattering intensities. Resonant soft X-ray scattering (RSoXS) uses X-rays below 2 keV to access absorption edges of low-Z elements. In this way, RSoXS can enhance scattering contrast between domains of different chemical compositions or bonding motifs, thus providing structural information about specific chemical motifs. RSoXS is emerging as a technique applicable for biological systems, having been used to characterize protein structure in solution and polysaccharide organization in plant cell walls. Sample environment instrumentation, however, is challenging in the current state of the art, particularly with liquid samples. Here, this chapter contains a brief introduction to RSoXS and current beamline capabilities, and provides methods to prepare, store, and mount biological samples for RSoXS characterization. Furthermore, key details during RSoXS and X-ray absorption data acquisition are highlighted and some future opportunities in RSoXS instrumentation for biological systems are discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Active-noise-induced dynamic clustering of passive colloidal particles

Active fluids generate spontaneous, often chaotic mesoscale flows. Harnessing these flows to drive soft materials embedded within an active fluid into structures with controlled length scales and lifetimes is a key challenge at the interface between the fields of active matter and nonequilibrium self-assembly. Here, we present a simple and efficient computational approach to model soft materials advected by active fluids, by simulating particles moving in a spatiotemporally correlated noise field. To illustrate our approach, we simulate the dynamical self-organization of repulsive colloids within such an active noise field. The colloids form structures whose sizes and dynamics can be tuned by the correlation time and length of the active fluid, and range from small rotating droplets to clusters with internal flows and system-spanning sizes that vastly exceed the active correlation length. Our results explain how the interplay between active fluid time and length scales and emergent driven assembly can be used to rationally design functional assemblies. More broadly, our approach can be used to efficiently simulate diverse active fluids and other systems with spatiotemporally correlated noise.

Brownian dynamics↗
DOE OSTI2021

Machine learning based inverse modeling of full-field strain distribution for mechanical characterization of a linear elastic and heterogeneous membrane

Heterogeneous membranes or films are thin and soft structures with spatial variations in material property and thickness. Mechanical behavior of heterogeneous membranes is not well understood, mainly due to the difficulty in obtaining accurate and reliable material property data. To understand the mechanical behavior of these materials, accurate and efficient characterization methods for heterogeneous membranes are needed. Here, in this paper, an inverse method based on machine learning is developed to efficiently extract mechanical properties from full-field strain distributions. This approach is demonstrated on a flat heterogeneous membrane with uniform thickness formed by up to four linear elastic synthetic materials in a grid arrangement, and deforming in a moderate strain range (true strain ~10%). The results show that the machine learning method achieves accuracy comparable to the traditional inverse finite element method, and is 6 orders of magnitude faster in the demonstrated case studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing Nanorod Assembly and Dynamics in Polymer Nanocomposites in Equilibrium and Shear

Coarse-grained molecular dynamics simulations are used to examine the structure and dynamics of nanorod assemblies in polymer melts under equilibrium and simple shear. We show that as the concentration of nanorods increases, there is a transition from an isotropic phase to a two-phase region in which the nanorods phase separate into a dilute phase and dense bundles of hexagonally packed nanorods. The onset of the two-phase region is below that predicted by Onsager theory, which we attribute to an effective increase in the diameter of nanorods due to a layer of polymer bound to the rod surfaces. Equilibrium simulations show that increasing polymer chain length N enhances nanorod bundling at fixed nanorod concentration. Simulations of systems undergoing simple shear show that flow enhances nanorod alignment and bundling relative to those of equilibrium systems with similar properties. Finally, simulations reveal that increasing nanorod length enhances nanorod alignment under shear at equivalent shear rates but not at equivalent Péclet numbers. Overall, our simulations highlight that polymer matrix-nanorod attraction (i.e., chemistry), shear rate, and matrix chain length are desirable design variables to control the structure of nanorod-containing soft materials under simple shear.

diffusion↗
DOE OSTI2022

Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials

Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials

Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.

36 MATERIALS SCIENCE↗
NASA NTRS1984

High-resolution soft X-ray spectra of Scorpius X-1 - The structure of circumsource accreting material

Four observations of Scorpius X-1 with the Objective Grating Spectrometer of the Einstein Observatory have provided high-resolution spectra (lambda/Delta lambda = approximately 20-50) in the wavelength range 7-46 A. The spectra reveal the presence of absorption structure due to oxygen, nitrogen, and iron, and variable emission structure associated with ionized iron and nitrogen. The strengths of these features suggest that the N/O abundance ratio in the absorbing and line emitting gas is anomalously high, which might indicate that these spectral components are associated with processed material, probably accreting matter transferred from the surface of an evolved companion. Constraints on the inclination of the system, however, imply that this cool, dense, accreting material must be well out of the plane of the binary system. Possible models for the origin and nature of this circumsource medium are discussed. An extensive discussion of the calibration of the Objective Grating Spectrometer and of the analysis of spectra acquired by that instrument is also provided.

Kahn, S. M.↗
DOE OSTI2022

Creation of hollow silica-fiberglass soft ceramics for thermal insulation

Hollow-structured materials show promise in thermal insulation because the shells encapsulating gaseous voids can interrupt heat transport pathways. Here, in this study, we present two low-cost routes to fabricate hollow silica nanoshells, via gas-phase and liquid-phase methods. The gas-phase synthesis method generates hollow shells by a droplet surface precipitation mechanism in a flame aerosol reactor. The liquid-phase synthesis route forms hollow shells by removal of a carbon template, which is produced by hydrothermal reaction of glucose. Both approaches (gas- and liquid-phase) provide hollow silica with amorphous structure, low thermal conductivity (0.023 and 0.026 W m –1 K –1 ), small particle size (442 and 383 nm), thin shell (35 and 36 nm), and low density (0.015 and 0.033 g cm –3 ). We employed high shear mechanical mixing to fabricate hollow silica-fiberglass composite ceramics. The resulting three-dimensional network provides the ceramics with robust mechanical elasticity and fire-retardancy while maintaining low thermal conductivity, dramatically outperforming an analogous material using commercial silica gel in place of the hollow nanoshells. Our findings provide two practical routes to synthesize hollow silica, either of which can be used to manufacture a class of hollow shell-fiber nanocomposite soft ceramics for energy-saving applications.

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

In situ/operando soft x-ray spectroscopy of chemical interfaces in gas and liquid environments

Many energy storage and energy conversion systems are based on the complexity of material architecture, chemistry, and interfacial interactions. To understand and thus ultimately control the energy applications calls for in situ/operando characterization tools. Over the years, in situ/operando soft x-ray spectroscopy has been developed for the studies of gas molecules, molecular liquids, catalytic, and electrochemical reactions. Soft x-ray spectroscopy offers electronic structure characterization of materials in energy conversion, energy storage, and catalysis regarding functionality, complexity of material architecture, and chemical interactions. It has been shown how to use the powerful in situ/operando soft x-ray spectroscopy characterization techniques of interfacial phenomena and how to reveal the mechanism of charge transfer and chemical transformation of solid/gas and solid/liquid interfaces of energy storage and catalytic materials in a realistic environment. It has been demonstrated how to overcome the challenge that soft x-rays cannot easily peek into the high-pressure catalytic or liquid electrochemical reactions. Finally, the unique design of in situ/operando soft x-ray spectroscopy instrumentation and fabrication principle and examples of experiments are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characterize traction–separation relation and interfacial imperfections by data-driven machine learning models

Abstract Interfacial mechanical properties are important in composite materials and their applications, including vehicle structures, soft robotics, and aerospace. Determination of traction–separation (T–S) relations at interfaces in composites can lead to evaluations of structural reliability, mechanical robustness, and failures criteria. Accurate measurements on T–S relations remain challenging, since the interface interaction generally happens at microscale. With the emergence of machine learning (ML), data-driven model becomes an efficient method to predict the interfacial behaviors of composite materials and establish their mechanical models. Here, we combine ML, finite element analysis (FEA), and empirical experiments to develop data-driven models that characterize interfacial mechanical properties precisely. Specifically, eXtreme Gradient Boosting (XGBoost) multi-output regressions and classifier models are harnessed to investigate T–S relations and identify the imperfection locations at interface, respectively. The ML models are trained by macroscale force–displacement curves, which can be obtained from FEA and standard mechanical tests. The results show accurate predictions of T–S relations ( R 2 = 0.988) and identification of imperfection locations with 81% accuracy. Our models are experimentally validated by 3D printed double cantilever beam specimens from different materials. Furthermore, we provide a code package containing trained ML models, allowing other researchers to establish T–S relations for different material interfaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Influence of Solidification Velocity on Partitioning and Precipitate Evolution in a Multicomponent, Soft Magnetic Alloy Processed by Laser Melting

Multicomponent alloys have recently been shown to overcome the structural-functional barrier associated with soft magnetic materials. Here, single laser tracks have been used to investigate the effects of solidification velocity on the Al 7 Fe 32.6 Co 27.7 Ni 27.7 Ta 5 (at pct) alloy. Ta-rich cell wall partitioning was shown to affect the final distribution and size of the precipitating L1 2 phase, after aging. These findings demonstrate that solidification rate control offers the potential to tailor localized performance in alloys with size-dependent precipitation properties.

Brookins, Jeffrey M. [Oak Ridge National Laborator↗