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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Kirigami-Inspired Self-Assembly of 3D Structures

Self-assembly of 3D structures introduce an attractive and scalable route to realize reconfigurable and functionally capable mesoscale devices without human intervention. A common approach for achieving this is to utilize stimuli-responsive folding of hinged structures, which requires the integration of different materials and/or geometric arrangements along the hinges. It is also demonstrated that the inclusion of Kirigami cuts in planar, hingeless bilayer thin sheets can be used to produce complex 3D shapes in an on-demand manner. Nonlinear finite element models are developed to elucidate the mechanics of shape morphing in bilayer thin sheets and verify the predictions through swelling experiments of planar, millimeter-scaled PDMS (polydimethylsiloxane) bilayers in organic solvents. Building upon the mechanistic understandings, The transformation of Kirigami-cut simple bilayers into 3D shapes such as letters from the Roman alphabet (to make “ADVANCED FUNCTIONAL MATERIALS”) and open/closed polyhedral architectures is experimentally demonstrated. A possible application of the bilayers as tether-less optical metamaterials with dynamically tunable light transmission and reflection behaviors is also shown. As the proposed mechanistic design principles could be applied to a variety of materials, this research broadly contributes toward the development of smart, tetherless, and reconfigurable multifunctional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Snake River Plain FORGE: Site Characterization Data

The site characterization data used to develop the conceptual geologic model for the Snake River Plain site in Idaho, as part of phase 1 of the Frontier Observatory for Research in Geothermal Energy (FORGE) initiative. This collection includes data on seismic events, groundwater, geomechanical models, gravity surveys, magnetics, resistivity, magnetotellurics (MT), rock physics, stress, the geologic setting, and supporting documentation, including several papers. Also included are 3D models (Petrel and Jewelsuite) of the proposed site. Data for wells INEL-1, WO-2, and USGS-142 have been included as links to separate data collections. These data have been assembled by the Snake River Geothermal Consortium (SRGC), a team of collaborators that includes members from national laboratories, universities, industry, and federal agencies, lead by the Idaho National Laboratory (INL). Other contributors include the National Renewable Energy Laboratory (NREL), Lawrence Livermore National Laboratory (LLNL), the Center for Advanced Energy Studies (CEAS), the University of Idaho, Idaho State University, Boise State University, University of Wyoming, University of Oklahoma, Energy and Geoscience Institute-University of Utah, US Geothermal, Baker Hughes Campbell Scientific Inc., Chena Power, US Geological Survey (USGS), Idaho Department of Water Resources, Idaho Geological Survey, and Mink GeoHydro.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

Sequential self-folding of polymer sheets

Shape plays an important role in defining the function of materials, particularly those found in nature. Several strategies exist to program materials to change from one shape to another; however, few can temporally and spatially control the shape. Programming the sequence of shape transformation with temporal control has been driven by the desire to generate complex shapes with high yield and to create multiple shapes from the same starting material. This paper demonstrates a markedly simple strategy for programmed self-folding of two-dimensional (2D) polymer sheets into 3D objects in a sequential manner using external light. Printed ink on the surface of the polymer sheets discriminately absorbs light on the basis of the wavelength of the light and the color of the ink that defines the hinge about which the sheet folds. The absorbed light gradually heats the underlying polymer across the thickness of the sheet, which causes relief of strain to induce folding. These color patterns can be designed to absorb only specific wavelengths of light (or to absorb differently at the same wavelength using color hues), thereby providing control of sheet folding with respect to time and space. This type of shape programming may have numerous applications, including reconfigurable electronics, actuators, sensors, implantable devices, smart packaging, and deployable structures.

42 ENGINEERING↗
DOE OSTI2025

Control and synchronization of rapid nanoscale DNA heat engine by local heating

To further activate devices based on DNA nanotechnology, we introduce an approach that notably enhances both the speed and force of DNA powered machines and artificial hinge machine. A microheater, with millisecond response, heats or recools DNA origami constructs, hybridizing or dehybridizing sticky ends. Because anything within 20 micrometers of the heater equilibrates to a programmed temperature change in milliseconds, sticky ends of a compound DNA origami machine can open and close synchronously and operate cooperatively, in phase, additively increasing the drive force compared to single pair of sticky ends DNA machine (the six-helix bundle DNA origami hinge machine). In our demonstrations, we fold and unfold two square origami with 10 pairs of complementary sticky ends to drive a bead on the end of a rod like origami to speeds exceeding 30 micrometers per second. Our device envisions the creation of complex, synchronized DNA machines.

Science & Technology - Other Topics↗
DOE OSTI2018

Higher-order topology in bismuth

The mathematical field of topology has become a framework in which to describe the low-energy electronic structure of crystalline solids. Typical of a bulk insulating three-dimensional topological crystal are conducting two-dimensional surface states. This constitutes the topological bulk–boundary correspondence. We establish that the electronic structure of bismuth, an element consistently described as bulk topologically trivial, is in fact topological and follows a generalized bulk–boundary correspondence of higher-order: not the surfaces of the crystal, but its hinges host topologically protected conducting modes. These hinge modes are protected against localization by time-reversal symmetry locally, and globally by the three-fold rotational symmetry and inversion symmetry of the bismuth crystal. We support our claim theoretically and experimentally. Our theoretical analysis is based on symmetry arguments, topological indices, first-principles calculations, and the recently introduced framework of topological quantum chemistry. We provide supporting evidence from two complementary experimental techniques. With scanning-tunnelling spectroscopy, we probe the signatures of the rotational symmetry of the one-dimensional states located at the step edges of the crystal surface. With Josephson interferometry, we demonstrate their universal topological contribution to the electronic transport. Our work establishes bismuth as a higher-order topological insulator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Direct observation of tRNA-chaperoned folding of a dynamic mRNA ensemble

T-box riboswitches are multi-domain noncoding RNAs that surveil individual amino acid availabilities in most Gram-positive bacteria. T-boxes directly bind specific tRNAs, query their aminoacylation status to detect starvation, and feedback control the transcription or translation of downstream amino-acid metabolic genes. Most T-boxes rapidly recruit their cognate tRNA ligands through an intricate three-way stem I-stem II-tRNA interaction, whose establishment is not understood. Using single-molecule FRET, SAXS, and time-resolved fluorescence, we find that the free T-box RNA assumes a broad distribution of open, semi-open, and closed conformations that only slowly interconvert. tRNA directly binds all three conformers with distinct kinetics, triggers nearly instantaneous collapses of the open conformations, and returns the T-box RNA to their pre-binding conformations upon dissociation. This scissors-like dynamic behavior is enabled by a hinge-like pseudoknot domain which poises the T-box for rapid tRNA-induced domain closure. This study reveals tRNA-chaperoned folding of flexible, multi-domain mRNAs through a Venus flytrap-like mechanism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

3D domain swapping in the TIM barrel of the α subunit of Streptococcus pneumoniae tryptophan synthase

Tryptophan synthase catalyzes the last two steps of tryptophan biosynthesis in plants, fungi and bacteria. It consists of two protein chains, designated α and β, encoded by trpA and trpB genes, that function as an αββα complex. Structural and functional features of tryptophan synthase have been extensively studied, explaining the roles of individual residues in the two active sites in catalysis and allosteric regulation. TrpA serves as a model for protein-folding studies. In 1969, Jackson and Yanofsky observed that the typically monomeric TrpA forms a small population of dimers. Dimerization was postulated to take place through an exchange of structural elements of the monomeric chains, a phenomenon later termed 3D domain swapping. The structural details of the TrpA dimer have remained unknown. Here, the crystal structure of the Streptococcus pneumoniae TrpA homodimer is reported, demonstrating 3D domain swapping in a TIM-barrel fold for the first time. The N-terminal domain comprising the H0–S1–H1–S2 elements is exchanged, while the hinge region corresponds to loop L2 linking strand S2 to helix H2′. The structural elements S2 and L2 carry the catalytic residues Glu52 and Asp63. As the S2 element is part of the swapped domain, the architecture of the catalytic apparatus in the dimer is recreated from two protein chains. The homodimer interface overlaps with the α–β interface of the tryptophan synthase αββα heterotetramer, suggesting that the 3D domain-swapped dimer cannot form a complex with the β subunit. In the crystal, the dimers assemble into a decamer comprising two pentameric rings.

3D domain swapping↗
DOE OSTI2022

More Powerful Twistron Carbon Nanotube Yarn Mechanical Energy Harvesters

We report that stretching a coiled carbon nanotube (CNT) yarn can provide large, reversible electrochemical capacitance changes, which convert mechanical energy to electricity. Here, it is shown that the performance of these “twistron” harvesters can be increased by optimizing the alignment of precursor CNT forests, plastically stretching the precursor twisted yarn, applying much higher tensile loads during precoiling twist than for coiling, using electrothermal pulse annealing under tension, and incorporating reduced graphene oxide nanoplates. The peak output power for a 1 and a 30 Hz sinusoidal deformation are 0.73 and 3.19 kW kg -1 , respectively, which are 24- and 13-fold that of previous twistron harvesters at these respective frequencies. This performance at 30 Hz is over 12-fold that of other prior-art mechanical energy harvesters for frequencies between 0.1 and 600 Hz. The maximum energy conversion efficiency is 7.2-fold that for previous twistrons. Twistron anode and cathode yarn arrays are stretched 180° out-of-phase by locating them in the negative and positive compressibility directions of hinged wine-rack frames, thereby doubling the output voltage and reducing the input mechanical energy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dual interaction of the Hsp70 J-protein cochaperone Zuotin with the 40S and 60S ribosomal subunits

Ribosome-associated J protein–Hsp70 chaperones promote nascent-polypeptide folding and normal translational fidelity. The J protein Zuo1 is known to span the ribosomal subunits, but understanding of its function is limited. Here, in this paper, we present new structural and cross-linking data allowing more precise positioning of Saccharomyces cerevisiae Zuo1 near the 60S polypeptide-exit site and suggesting interactions of Zuo1 with the ribosomal protein eL31 and 25S rRNA helix 24. The junction between the 60S-interacting and subunit-spanning helices is a hinge that positions Zuo1 on the 40S yet accommodates subunit rotation. Interaction between the Zuo1 C terminus and 40S occurs via 18S rRNA expansion segment 12 (ES12) of helix 44, which originates at the decoding site. Deletions in either ES12 or the Zuo1 C terminus alter readthrough of stop codons and –1 frameshifting. Our study offers insight into how this cotranslational chaperone system may monitor decoding-site activity and nascent-polypeptide transit, thereby coordinating protein translation and folding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4

Abstract Rotational-symmetry-protected topological crystalline insulators (TCIs) are expected to host unique boundary modes, in that the surface normal to the rotational axis can feature surface states with ‘unpinned’ Dirac points, which are not constrained to lie on high symmetry points or lines, but can lie at any general k point in the Brillouin zone. Also, as a higher order bulk boundary correspondence is involved here, a three-dimensional (3D) TCI can support one-dimensional (1D) helical edge states. Using first-principles band structure calculations, we identify the van der Waals material -Bi 4 Br 4 as a purely rotation symmetry protected TCI. We show that the surface of Bi 4 Br 4 exhibits a pair of unpinned topological Dirac fermions which are related to the presence of a two-fold rotation axis. These unpinned Dirac fermions possess an exotic spin texture which will be highly favorable for spin transport, and a band structure that consists of van Hove singularities due to a Lifshitz transition. We also identify 1D topological hinge states along the edges of an -Bi 4 Br 4 rod. We comment on how the predicted topological features in -Bi 4 Br 4 could be accessed experimentally.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Computational remodeling of an enzyme conformational landscape for altered substrate selectivity

Structural plasticity of enzymes dictates their function. Yet, our ability to rationally remodel enzyme conformational landscapes to tailor catalytic properties remains limited. Here, we report a computational procedure for tuning conformational landscapes that is based on multistate design of hinge-mediated domain motions. Using this method, we redesign the conformational landscape of a natural aminotransferase to preferentially stabilize a less populated but reactive conformation and thereby increase catalytic efficiency with a non-native substrate, resulting in altered substrate selectivity. Steady-state kinetics of designed variants reveals activity increases with the non-native substrate of approximately 100-fold and selectivity switches of up to 1900-fold. Structural analyses by room-temperature X-ray crystallography and multitemperature nuclear magnetic resonance spectroscopy confirm that conformational equilibria favor the target conformation. Our computational approach opens the door to targeted alterations of conformational states and equilibria, which should facilitate the design of biocatalysts with customized activity and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A ubiquitin-like domain is required for stabilizing the N-terminal ATPase module of human SMCHD1

Variants in the gene SMCHD1, which encodes an epigenetic repressor, have been linked to both congenital arhinia and a late-onset form of muscular dystrophy called facioscapulohumeral muscular dystrophy type 2 (FSHD2). This suggests that SMCHD1 has a diversity of functions in both developmental time and space. The C-terminal end of SMCHD1 contains an SMC-hinge domain which mediates homodimerization and chromatin association, whereas the molecular architecture of the N-terminal region, which harbors the GHKL-ATPase domain, is not well understood. We present the crystal structure of the human SMCHD1 N-terminal ATPase module bound to ATP as a functional dimer. The dimer is stabilized by a novel N-terminal ubiquitin-like fold and by a downstream transducer domain. While disease variants map to what appear to be critical interdomain/intermolecular interfaces, only the FSHD2-specific mutant constructs we tested consistently abolish ATPase activity and/or dimerization. These data suggest that the full functional profile of SMCHD1 has yet to be determined.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics

We report structural analysis of HIV protease variant PR S17 which was rationally selected by machine learning to represent wide classes of highly drug-resistant variants. Crystal structures were solved of PR S17 in the inhibitor-free form and in complex with antiviral inhibitor, darunavir. Despite its 17 mutations, PR S17 has only one mutation (V82S) in the inhibitor/substrate binding cavity, yet exhibits high resistance to all clinical inhibitors. PR S17 has none of the major mutations (I47V, I50V, I54ML, L76V and I84V) associated with darunavir resistance, but has 10,000-fold weaker binding affinity relative to the wild type PR. Comparable binding affinity of 8000-fold weaker than PR is seen for drug resistant mutant PR20, which bears 3 mutations associated with major resistance to darunavir (I47V, I54L and I84V). Inhibitor-free PR S17 shows an open flap conformation with a curled tip correlating with G48V flap mutation. NMR studies on inactive PR S17 D25N unambiguously confirm that the flaps adopt mainly an open conformation in solution very similar to that in the inhibitor-free crystal structure. In PR S17 , the hinge loop cluster of mutations, E35D, M36I and S37D, contributes to the altered flap dynamics by a mechanism similar to that of PR20. An additional K20R mutation anchors an altered conformation of the hinge loop. Flap mutations M46L and G48V in PR S17 /DRV complex alter the Phe53 conformation by steric hindrance between the side chains. Unlike the L10F mutation in PR20, L10I in PR S17 does not break the inter-subunit ion pair or diminish the dimer stability, consistent with a very low dimer dissociation constant comparable to that of wild type PR. Distal mutations A71V, L90M and I93L propagate alterations to the catalytic site of PR S17 . PRS17 exhibits a molecular mechanism whereby mutations act synergistically to alter the flap dynamics resulting in significantly weaker binding yet maintaining active site contacts with darunavir.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Extremely Lightweight Optical Structures for Rapid Deployment

The structures that surround and support optical components play a key role in the performance of the overall optical system. For aerospace applications, creating an opto-mechanical structure that is athermal, lightweight, robust, and can be quickly developed from concept through to hardware is challenging. This project demonstrates a design and fabrication method for optical structures using origami-style folded, photo-etched sheetmetal pieces that are micro-welded to each other or to 3d printed metal components. Thin flexures, critical for athermal mounting of optics, can be thinner with sheetmetal than from standard machining, which leads to more compact designs and the ability to mount smaller optics. Building a structure by starting with the thinnest features, then folding that thin material to make the ''thicker'' sections is the opposite of standard machining (cutting thin features from thicker blocks). A design method is shown with mass savings of >90%, and stiffness to weight ratio improvements of 5x to 10x compared to standard methods for space systems hardware. Designs and processes for small, flexured, actively aligned systems are demonstrated as are methods for producing lightweight, structural, Miura-core sandwich panels in both flat and curved configurations. Concepts for deployable panels and component hinges are explored, as is a lens subcell with tunable piston movement with temperature change and an ultralight sunshade.

42 ENGINEERING↗
DOE OSTI2024

Construction of Reconfigurable and Polymorphic DNA Origami Assemblies with Coiled‐Coil Patches and Patterns

Abstract DNA origami nanodevices achieve programmable structure and tunable mechanical and dynamic properties by leveraging the sequence‐specific interactions of nucleic acids. Previous advances have also established DNA origami as a useful building block to make well‐defined micron‐scale structures through hierarchical self‐assembly, but these efforts have largely leveraged the structural features of DNA origami. The tunable dynamic and mechanical properties also provide an opportunity to make assemblies with adaptive structures and properties. Here the integration of DNA origami hinge nanodevices and coiled‐coil peptides are reported into hybrid reconfigurable assemblies. With the same dynamic device and peptide interaction, it is made multiple higher‐order assemblies (i.e., polymorphic assembly) by organizing clusters of peptides into patches or arranging single peptides into patterns on the surfaces of DNA origami to control the relative orientation of devices. The coiled‐coil interactions are used to construct circular and linear assemblies whose structure and mechanical properties can be modulated with DNA‐based reconfiguration. Reconfiguration of linear assemblies leads to micron scale motions and ≈2.5‐10‐fold increase in bending stiffness. The results provide a foundation for stimulus‐responsive hybrid assemblies that can adapt their structure and properties in response to nucleic acid, peptide, protein, or other triggers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Molecular Coatings Improve the Selectivity and Durability of CO 2 Reduction Chalcogenide Photocathodes

The quest for solar-driven conversion of carbon dioxide to chemicals and fuels hinges upon the identification of an efficient, durable, and selective photocathode. Chalcogenide p-type semiconductors exemplified by chalcopyrite Cu(In,Ga)Se 2 (CIGS) have been effectively deployed as photocathodes. However, selectivity toward CO 2 reduction and durability of the commonly used CdS adlayer remain primary challenges. Here, we demonstrate that for the wide band gap CuGa 3 Se 5 chalcopyrite absorber these challenges are well addressed by an organic coating generated in situ from an N,N'-(1,4-phenylene)bispyridinium ditriflate salt in the electrolyte. The molecular additive provides a 30-fold increase in selectivity toward CO2R products compared to the unmodified system and lowers Cd corrosion at least 10-fold. This dual functionality highlights the promise of hybrid solid-state-molecular photocathodes for enabling durable and efficient solar fuel systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗