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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of catalyst droplets on wire growth and the resulting branched structures during VLS growth

Vapor-liquid-solid (VLS) method is vastly employed to grow hierarchical structures with unique properties. However, key questions remain, such as what controls the branched structures and what the roles of catalyst droplet size are during the growth. Here, an in-depth understanding of the kinetics of the nucleation, growth, and subsequent coalescence processes of Bi liquid catalyst droplets is provided by direct observation of PbSe branched wire growth in an environmental transmission electron microscope. This brings a kinetic control of the branch density by varying the parameters, such as temperature. In addition, the dependence of wire growth rate on the catalyst droplet size is revealed, i.e., the smaller the catalyst size the larger the wire growth rate, unlike the wire growth controlled by Gibbs-Thomson effect, possibly due to different mass transport pathways and atomic surface diffusion. These results extend the fundamental understanding of the VLS growth mechanism of branched structures and benefit the structure design of hierarchical materials with tailored properties.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Software Architecture and Hierarchy of the Nasa Multiscale Analysis Tool

The NASA Multiscale Analysis Tool (NASMAT) serves as a state-of-the-art, “plug and play,” software package which utilizes multiscale recursive micromechanics as a platform for massively multiscale modeling for hierarchical materials and structures subjected to thermomechanical loads on high performance computing systems. This paper is intended to give an overview of the design of NASMAT and how the design supports modularity, upgradability and maintainability, interoperability, and utility. First, the software architecture and hierarchy will be explored. Details on each of the 11 NASMAT procedures and the arrangement of NASMAT data will be presented. Finally, application program interfaces (APIs) that were developed to facilitate the communication of NASMAT with other programs will be described.

multiscale modeling↗
NASA NTRSDate not supplied

Benchmarking and Performance of the NASA Multiscale Analysis Tool

The NASA Multiscale Analysis Tool (NASMAT) is as a “plug and play,” software package which utilizes multiscale recursive micromechanics as a platform for massively multiscale modeling of hierarchical materials and structures subjected to thermomechanical. This paper is intended to give an overview of the design of NASMAT and how the design supports modularity, upgradability and maintainability, interoperability, and utility. First, the software architecture and hierarchy will be explored. Details on each of the 11 NASMAT procedures and the arrangement of NASMAT data will be presented. Application program interfaces (APIs) that were developed to facilitate the communication of NASMAT with other programs will be described. The intended application for NASMAT is massively multiscale modeling on high performance computing systems. As such, results benchmarking the performance of the integration of NASMAT with the Abaqus commercial finite element method software are also presented.

Multiscale Modeling↗
NASA NTRSDate not supplied

An Integrated Recursive Framework for Arbitrarily Multiscale and Multi-fidelity Modeling

The NASA Multiscale Analysis Tool (NAMSAT) serves as a state-of-the-art, “plug and play,” massively multiscale modeling (M3) platform for hierarchical materials and structures. The development of NASMAT has focused on modularity, upgradability and maintainability, interoperability, and utility. Application Program Interfaces (APIs) have been developed to facilitate the integration NASMAT into other programs (commercial, research, and user-defined) as well as the integration of other codes into NASMAT. NASMAT is an integrated, recursive platform that seamlessly allows for an arbitrary number of scales, and a variety of modeling fidelity, in a single, non-linear analysis. Thus, the macroscopic response of a material can be directly linked to the behavior of the microstructure(s), including subscale defects, making it a suitable tool for integrated computational materials engineering (ICME) because . Examples using NASMAT for simulation of polycrystalline metals at elevated temperatures will be presented.

Multiscale Modeling↗
DOE OSTI2021

hydro-hifem v.1.0

SAND2021-3180 O The hydro-hifem 1.0 software is used to simulate transient physical processes in large geologic environments consisting of complex fractures and man-made infrastructures with affordable computational cost and mesh refinement. The Earth models with such complex model features can be designed by considering the reduction of insignificant dimensions of fractures/infrastructures and embracing their corresponding hierarchical material properties, and their computational meshes are generated by using Cubit. The finite element solutions are automatically distributed across nodes of parallel cluster for efficient computation of transient fluid flow or heat conduction in geologic media. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, GungorDidem↗
DOE OSTI2023

Knots are not for naught: Design, properties, and topology of hierarchical intertwined microarchitected materials

Lightweight and tough engineered materials are often designed with three-dimensional hierarchy and interconnected structural members whose junctions are detrimental to their performance because they serve as stress concentrations for damage accumulation and lower mechanical resilience. We introduce a previously unexplored class of architected materials, whose components are interwoven and contain no junctions, and incorporate micro-knots as building blocks within these hierarchical networks. Tensile experiments, which show close quantitative agreements with an analytical model for overhand knots, reveal that knot topology allows a new regime of deformation capable of shape retention, leading to a ~92% increase in absorbed energy and an up to ~107% increase in failure strain compared to woven structures, along with an up to ~11% increase in specific energy density compared to topologically similar monolithic lattices. Our exploration unlocks knotting and frictional contact to create highly extensible low-density materials with tunable shape reconfiguration and energy absorption capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchical Hybrid Multifunctional Materials through Interface Engineering

This project focuses on the development of stimuli-responsive hybrid multifunctional materials. We place emphasis on the design, synthesis, structural characterization, evaluation of functional properties (electronic, thermal and optical) of several (1-x)Cu 2 Se/(x)WBGS hierarchical bulk composites between Cu 2 Se, a narrow band gap semiconductor (NBGS), with a range of wider band gap semiconductors (WBGS) such as CuMSe 2 (M = Al, Ga, In, Fe, Cr) and Cu 4 TiSe 4 . Cu2Se is a well-studied NBGS with excellent thermoelectric properties (high electrical conductivity, large thermopower, etc.) while CuMSe 2 and Cu 4 TiSe 4 are high performance solar absorber materials (large band gap, large absorption coefficient, etc.). Our primary objectives are (i) to demonstrate the ability to integrate dissimilar functional properties such as large optical absorption coefficient and high electronic conductivity, within (1-x)Cu 2 Se/(x)WBGS composite; and (ii) to establish the correlation between the hierarchical structural entanglement of Cu 2 Se with WBGS (CuMSe 2 or Cu 4 TiSe 4 ) phase, the interactions between native electronic defects within the coexisting phases in the resulting (1-x)Cu 2 Se/(x)WBGS bulk composites , and the impacts on their electronic conductivity, thermal transport and optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Design and characterization of hierarchical aluminosilicate composite materials for Cs entrapment: Adsorption efficiency tied to microstructure

The growing quantity of nuclear waste and the serious threats to the environment challenge researchers to innovate and target new waste form technologies. In the past decades, considerable efforts have been devoted to developing highly selective sorbents followed by safe disposal with the assurance of chemical stability and robust retention performance. Zeolite-containing geopolymers are regarded as a possible 2-in-1 material able to both capture and sequester elements such as Cs in bed fixed column application perspective. Here, these composites show promise for combining extraction properties of zeolite powder due to its crystalline structure (high capacity and selective adsorption), with the tunable microstructure and the shaping feasibility of the geopolymer binder. For the development of materials devoted to Cs immobilization, porous zeolite/geopolymer composites were prepared by dispersing NaY zeolite particles in a geopolymer binder. The influence of the structural properties of such composites on their ability to entrap a large amount of Cs by an ionic exchange process was notably studied. Composites' compositions, porosities, morphologies and crystallinity were analyzed by scanning electron microscopy coupled with energy dispersive x-ray spectroscopy (SEM-EDX), x-ray diffraction analysis (XRD) and nitrogen adsorption/desorption studies. Experimental Cs sorption in batch mode was used to follow the ionic exchange phenomenon in these materials. Along with 5 wt% amount of zeolite in geopolymer improves the Cs adsorption performance offering multiple new adsorption sites. Additionally, the geopolymer mesopores are beneficial facilitating the access of Cs and its role as a binder is advantageous to tailor granular hierarchical structure for safer industrial application.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Material Characterization of Hierarchical Tunable Pore Size Polymer Foams Used in the MARBLE Mix Morphology Experiment

One of the great challenges of inertial confinement fusion and high energy density experiments is understanding the effects of mix on thermonuclear burn. The MARBLE campaign, conceived at Los Alamos National Laboratory, aims to gather new insights into this issue by utilizing unique target capsules containing polymer foams of variable pore sizes, tunable over an order of magnitude. Such capsules allow the degree of initial heterogeneity to be controlled experimentally for the first time. Here, we describe the various characterization efforts used to gain understanding of the chemical structure and behavior of the foam. Previous experiments were not sensitive to foam physical properties, and the MARBLE platform has aided in the development of techniques to measure foam properties such as deuterium content, density variation, hydrogen adsorption, and pore size and volume distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Controlled synthesis of hierarchically-structured hybrid materials through peptoid engineering

This disclosure concerns a method for making a hybrid organic/inorganic material having an architecture. The method includes combining a peptoid comprising a sequence of N-substituted glycine residues and an inorganic material or inorganic material precursor to form a hybrid organic/inorganic material comprising the peptoid and the inorganic material, the hybrid organic/inorganic material having an architecture based at least in part on the peptoid sequence. The hybrid organic/inorganic materials include a cluster of nanoparticles of an inorganic material and peptoids, the cluster formed by random attachment of nanoparticles to one another by peptoid-peptoid and peptoid-nanoparticle surface interactions, wherein the hybrid material has an architecture based at least in part on the peptoid sequence.

Chen, Chun-Long↗
DOE OSTI2025

A multiscale design method using interpretable machine learning for phononic materials with closely interacting scales

Manipulating the dispersive characteristics of vibrational waves is beneficial for many applications, e.g., high-precision instruments. architected hierarchical phononic materials have sparked promise tunability of elastodynamic waves and vibrations over multiple frequency ranges. In this article, hierarchical unit-cells are obtained, where features at each length scale result in a band gap within a targeted frequency range. Our novel approach, the ‘‘hierarchical unit-cell template method,’’ is an interpretable machine-learning approach that uncovers global unit-cell shape/topology patterns corresponding to predefined band-gap objectives. A scale-separation effect is observed where the coarse-scale band-gap objective is mostly unaffected by the fine-scale features despite the closeness of their length scales, thus enabling an efficient hierarchical algorithm. Moreover, the hierarchical patterns revealed are not predefined or self-similar hierarchies as common in current hierarchical phononic materials. Furthermore, our approach offers a flexible and efficient method for the exploration of new regions in the hierarchical design space, extracting minimal effective patterns for inverse design in applications targeting multiple frequency ranges.

Architected materials↗
DOE OSTI2024

Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids

Abstract Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions.

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

Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids

Abstract Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions.

Shao, Li↗
DOE OSTI2022

Li-ion Battery Material phase prediction through Hierarchical Curriculum Learning

Li-ion Batteries (LIB), one of the most efficient energy storage devices, are widely adopted in many industrial applications. Imaging data of these battery electrodes obtained from X-ray tomography can explain the distribution of material constituents and allow reconstructions to study electron transport pathways. Therefore, it can eventually help quantify various associated properties of electrodes (e.g., volume-specific surface area, porosity) which determine the performance of batteries. However, these images often suffer from low image contrast between multiple material constituents , making it difficult for humans to distinguish and characterize these constituents through visualization. A minor error in detecting distributions among the material constituents can lead to a high error in the calculated parameters of material properties.We present a novel hierarchical curriculum learning framework to address the complex task of estimating material constituent distribution in battery electrodes. To provide spatially smooth prediction, our framework comprises three modules: (i) an uncertainty-aware model trained to yield inferences conditioned upon global knowledge of material distribution, (ii) a technique to capture relatively more fine-grained (local) distributional signals, (iii) an aggregator to appropriately fuse the local and global effects towards obtaining the final distribution.

Tabassum, Anika↗
DOE OSTI2022

Shape-stabilized phase change materials for energy storage based on hierarchically porous calcium magnesium carbonate

A composite phase-change material containing a hierarchically porous Ca 1-x Mg x CO 3 and having pores loaded with a phase change material is described. The heat storage material has a latent heat of melting 123 to 221 J/g, a latent heat of freezing of 107 to 201 J/g, and a thermal conductivity of 0.22 to 0.45 W·m −1 ·K −1 . The phase change material may be polyethylene glycol, and the polyethylene glycol does not leak from the pores of the hierarchically porous Ca 1-x Mg x CO 3 when heating or cooling over phase transitions.

25 ENERGY STORAGE↗
DOE OSTI2022

Robust hierarchical three dimensional nickel cobalt tungstate-MXene nanocomposite for high performance symmetric coin cell supercapacitors

Design of rational electrode materials with hierarchically structured pseudocapacitive materials has been identified as a successful strategy for revamping the electrochemical characteristics of supercapacitors. However, the simultaneous assurance of strong electrical conductivity and higher specific capacitance via a simple and cost-effective synthesis protocol is of concern today. In this work, Ni-CoWO 4 incorporated MXene nanocomposite has been successfully prepared by a facile hydrothermal process. The structure, morphology, stoichiometry, and chemical characterization of the prepared Ni-CoWO 4 , Ti 3 C 2 T x , and Ni-CoWO4@MXene nanocomposite were explored extensively. MXene demonstrated a layered 2D nanoscale structure whereas pure Ni-CoWO 4 was composed of spherical nanoparticles. The composite Ni-CoWO 4 @MXene revealed the morphology of spherical Ni-CoWO 4 nanoparticles decorated on MXene sheets. Furthermore, a series of electrochemical characterizations illustrated the contribution of the delightful morphology of Ni-CoWO 4 @MXene composite to excellent electrochemistry. The resultant Ni-CoWO 4 @MXene electrode exhibited high specific capacitance of 582 Fg -1 at 1 A g -1 and 93.5 % capacitance retention over the 10,000 cycles., which is higher than that of the individual counterparts Ni-CoWO 4 and MXene. The excellent electrochemical performance of Ni-CoWO 4 @MXene is attributed to the synergistic interaction between Ni-CoWO4 nanoparticles and nanolayered MXene that may create new active sites that enhanced the charge transfer, charge/discharge kinetics and the electrical conductivity. Significantly, the unique Ni-CoWO 4 @MXene supercapacitor prototype delivered a higher energy density of 85.7 Wh kg -1 and power density of 0.85 kW kg -1 establishing its superiority over other Cosingle bondW based supercapacitors. A theoretical study was also performed to correlate the improved charge storage capacity of the prepared Ni-CoWO 4 @MXene composite.

25 ENERGY STORAGE↗
DOE OSTI2024

Controlled patterning of crystalline domains by frontal polymerization

Materials with hierarchical architectures that combine soft and hard material domains with coalesced interfaces possess superior properties compared with their homogeneous counterparts. These architectures in synthetic materials have been achieved through deterministic manufacturing strategies such as 3D printing, which require an a priori design and active intervention throughout the process to achieve architectures spanning multiple length scales. Here we harness frontal polymerization spin mode dynamics to autonomously fabricate patterned crystalline domains in poly(cyclooctadiene) with multiscale organization. This rapid, dissipative processing method leads to the formation of amorphous and semi-crystalline domains emerging from the internal interfaces generated between the solid polymer and the propagating cure front. The size, spacing and arrangement of the domains are controlled by the interplay between the reaction kinetics, thermochemistry and boundary conditions. Small perturbations in the fabrication conditions reproducibly lead to remarkable changes in the patterned microstructure and the resulting strength, elastic modulus and toughness of the polymer. Furthermore, this ability to control mechanical properties and performance solely through the initial conditions and the mode of front propagation represents a marked advancement in the design and manufacturing of advanced multiscale materials. Drawing inspiration from biological systems in which structural complexity develops through dissipative reaction–diffusion processes, this study explores a transformative synthetic manufacturing strategy aimed at harnessing the principles underpinning morphogenic growth, unlocking new avenues for advanced materials design and fabrication. Synthetic coupled reaction-transport processes offer a versatile yet relatively underexplored method to manipulate the spatial attributes of synthetic materials10. Here we introduce an innovative manufacturing approach based on frontal ring-opening metathesis polymerization (FROMP) that draws parallels with morphogenic growth and development, enabling the formation of patterned microstructures within polymeric materials.

36 MATERIALS SCIENCE↗