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Results for “multifunctionality”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Natural nanoparticle complexes at water-water interfaces

Aqueous two-phase systems (ATPSs) with multifunctional attributes have significant promise as biomimetic materials, but current approaches do not harness their full potential. Here, we show that ATPSs can be stabilized to form microcapsules by the interfacial assembly of chitin nanofibers (ChNF) and rod-like cellulose nanocrystals (CNC). The high structural stability of the ChNF/CNC complexes integrates permeability and transport across the membrane at the liquid/liquid interface. Driven by density and osmotic stress gradients, the microcapsules show switchable motility, including cyclic meniscus-climbing and subsurface transport. These observations demonstrate a self-regulating system with potential for cargo transfer, cell biomimicry, as well as ATPSs-based microreactors and microrobots.

Bioinspired materials↗
DOE OSTI2025

Merging the computational design of chimeric type I polyketide synthases with enzymatic pathways for chemical biosynthesis

Synthetic biology offers the promise of manufacturing chemicals more sustainably than petrochemistry. Yet, both the rate at which biomanufacturing can synthesize these molecules and the net chemical accessible space are limited by existing pathway discovery methods, which can often rely on arduous literature searches. Here, we introduce BioPKS pipeline, an automated retrobiosynthesis tool combining multifunctional type I polyketide synthases (PKSs) and monofunctional enzymes via two complementary tools: RetroTide and DORAnet. Monofunctional enzymes are valuable for carefully decorating a substrate’s carbon backbone while PKSs are unique in their ability to iteratively catalyze carbon-carbon bond formation reactions, thereby expanding carbon backbones in a predictable fashion. We evaluate the performance of BioPKS pipeline using a previously reported set of 155 biomanufacturing candidates, achieving exact synthetic designs for 93 compounds and generating chemically similar pathways for most remaining targets. Furthermore, BioPKS pipeline can propose pathways for the complex therapeutic natural products cryptofolione and basidalin.

Chainani, Yash↗
DOE OSTI2020

Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides

Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties, especially in their edges. In addition to the conventional armchair and zigzag edges common to hexagonal 2D materials, more complex edge reconstructions can be realized through careful control over the synthesis conditions. However, the whole family of synthesizable, reconstructed edges remains poorly studied. Here, we develop a computational approach integrating ensemble-generation, force-relaxation, and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties. Using MoS 2 as a model system, we screened hundreds of edge-reconstruction to discover over 160 reconstructed edges to be more stable than the conventional ones. More excitingly, we discovered nine new synthesizable reconstructred edges with record thermodynamic stability, in addition to successfully reproducing three recently synthesized edges. We also find our predicted reconstructed edges to have multi-functional properties—they show near optimal hydrogen evolution activity over the conventional edges, ideal for catalyzing hydrogen-evolution reaction (HER) and also exhibit half-metallicity with a broad variation in magnetic moments, making them uniquely suitable for nanospintronic applications. Our work reveals the existence of a wide family of synthesizable, reconstructed edges in 2D TMDCs and opens a new materials-by-design paradigm of ‘intrinsic’ edge engineering multifunctionality in 2D materials.

Hu, Guoxiang (ORCID:0000000329428564)↗
DOE OSTI2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Abstract Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi 2 Te 4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn -junction diodes and sub-3-nm pin -junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip - and nin -junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

Chemistry↗
DOE OSTI2021

Magnetic ordering through itinerant ferromagnetism in a metal-organic framework

In this report, the materials that combine magnetic order with other desirable physical attributes could find transformative applications in spintronics, quantum sensing, low-density magnets and gas separations. Among potential multifunctional magnetic materials, metal-organic frameworks, in particular, bear structures that offer intrinsic porosity, vast chemical and structural programmability, and the tunability of electronic properties. Nevertheless, magnetic order within metal-organic frameworks has generally been limited to low temperatures, owing largely to challenges in creating a strong magnetic exchange. Here we employ the phenomenon of itinerant ferromagnetism to realize magnetic ordering at T C = 225 K in a mixed-valence chromium(II/III) triazolate compound, which represents the highest ferromagnetic ordering temperature yet observed in a metal-organic framework. The itinerant ferromagnetism proceeds through a double-exchange mechanism, which results in a barrierless charge transport below the Curie temperature and a large negative magnetoresistance of 23% at 5 K. These observations suggest applications for double-exchange-based coordination solids in the emergent fields of magnetoelectrics and spintronics.

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

Multiple elements of soil biodiversity drive ecosystem functions across biomes

The role of soil biodiversity in regulating multiple ecosystem functions is poorly understood, limiting our ability to predict how soil biodiversity loss might affect human wellbeing and ecosystem sustainability. Furthermore, combining a global observational study with an experimental microcosm study, we provide evidence that soil biodiversity (bacteria, fungi, protists and invertebrates) is significantly and positively associated with multiple ecosystem functions. These functions include nutrient cycling, decomposition, plant production, and reduced potential for pathogenicity and belowground biological warfare. Our findings also reveal the context dependency of such relationships and the importance of the connectedness, biodiversity and nature of the globally distributed dominant phylotypes within the soil network in maintaining multiple functions. Moreover, our results suggest that the positive association between plant diversity and multifunctionality across biomes is indirectly driven by soil biodiversity. Together, our results provide insights into the importance of soil biodiversity for maintaining soil functionality locally and across biomes, as well as providing strong support for the inclusion of soil biodiversity in conservation and management programmes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Pathways for practical high-energy long-cycling lithium metal batteries

Lithium (Li)-ion batteries play a critical role in modern day technologies, but their specific energy (Wh kg-1) and energy density (Wh L-1) are approaching the maximum practically achievable values based on existing manufacturing processes with the conventional cathode and anode materials. Developing the next generation rechargeable batteries with a specific energy higher than 300 Wh kg-1, up to 500 Wh kg-1, is a significant challenge. This paper discusses the pathways to build the next generation 500 Wh kg-1 rechargeable Li battery based on Li metal anode and a high nickel-content lithium nickel-manganese-cobalt oxide (high-Ni NMC) cathode. The fundamental requirements and practical technical approaches will be explored to hopefully address this grand challenge. In particular, we discuss the detailed cell level requirements and parameters to achieve high energy density, as well as the significant scientific challenges and potential solutions, including but not limited to enable the direct utilization of Li metal anode with high efficiency and long-term cycling stability, dendrite-free Li metal deposition, high utilization of the cathode materials with high mass loading and reasonable electrode thickness along with minimum parasitic weight in the cathode side. The cell level understanding and validation of the materials properties for high performance and control of interfacial reactions across the whole cell will be explored. New concepts in emerging multifunctional materials and electrolytes/additives and their implications will also be discussed.

lithium metal anode, lithium nickel manganese coba↗
DOE OSTI2024

A metastable pentagonal 2D material synthesized by symmetry-driven epitaxy

Most two-dimensional (2D) materials experimentally studied so far have hexagons as their building blocks. Only a few exceptions, such as PdSe 2 , are lower in energy in pentagonal phases and exhibit pentagons as building blocks. Although theory has predicted a large number of pentagonal 2D materials, many of these are metastable and their experimental realization is difficult. Here, in this paper, we report the successful synthesis of a metastable pentagonal 2D material, monolayer pentagonal PdTe 2 , by symmetry-driven epitaxy. Scanning tunnelling microscopy and complementary spectroscopy measurements are used to characterize this material, which demonstrates well-ordered low-symmetry atomic arrangements and is stabilized by lattice matching with the underlying Pd(100) substrate. Theoretical calculations, along with angle-resolved photoemission spectroscopy, reveal monolayer pentagonal PdTe 2 to be a semiconductor with an indirect bandgap of 1.05 eV. Our work opens an avenue for the synthesis of pentagon-based 2D materials and gives opportunities to explore their applications such as multifunctional nanoelectronics.

interfaces↗
DOE OSTI2026

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit↗
DOE OSTI2020

Electric field stimulates production of highly conductive microbial OmcZ nanowires

Multifunctional living materials are attractive due to their powerful ability to self-repair and replicate. However, most natural materials lack electronic functionality. Here we show that an electric field, applied to electricity-producing Geobacter sulfurreducens biofilms, stimulates production of cytochrome OmcZ nanowires with 1,000-fold higher conductivity (30 S cm -1 ) and threefold higher stiffness (1.5 GPa) than the cytochrome OmcS nanowires that are important in natural environments. Using chemical imaging-based multimodal nanospectroscopy, we correlate protein structure with function and observe pH-induced conformational switching to β-sheets in individual nanowires, which increases their stiffness and conductivity by 100-fold due to enhanced π-stacking of heme groups; this was further confirmed by computational modeling and bulk spectroscopic studies. These nanowires can transduce mechanical and chemical stimuli into electrical signals to perform sensing, synthesis and energy production. Overall, these findings of biologically produced, highly conductive protein nanowires may help to guide the development of seamless, bidirectional interfaces between biological and electronic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Rational Design of Therapeutic Peptides for Aminopeptidase N using a Substrate-Based Approach

The M1 family of metalloproteases represents a large number of exopeptidases that cleave single amino acid residues from the N-terminus of peptide substrates. One member of this family that has been well studied is aminopeptidase N (APN), a multifunctional protease known to cleave biologically active peptides and aide in coronavirus entry. The proteolytic activity of APN promotes cancer angiogenesis and metastasis making it an important target for cancer therapy. To understand the substrate specificity of APN for the development of targeted inhibitors, we used a global substrate profiling method to determine the P1–P4' amino acid preferences. Here, the key structural features of the APN pharmacophore required for substrate recognition were elucidated by x-ray crystallography. By combining these substrate profiling and structural data, we were able to design a selective peptide inhibitor of APN that was an effective therapeutic both in vitro and in vivo against APN-expressing prostate cancer models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Bacteria as Bio-Template for 3D Carbon Nanotube Architectures

It is one of the most important needs to develop renewable, scalable and multifunctional methods for the fabrication of 3D carbon architectures. Even though a lot of methods have been developed to create porous and mechanically stable 3D scaffolds, the fabrication and control over the synthesis of such architectures still remain a challenge. Here, we used Magnetospirillum magneticum (AMB-1) bacteria as a bio-template to fabricate light-weight 3D solid structure of carbon nanotubes (CNTs) with interconnected porosity. The resulting porous scaffold showed good mechanical stability and large surface area because of the excellent pore interconnection and high porosity. Steered molecular dynamics simulations were used to quantify the interactions between nanotubes and AMB-1 via the cell surface protein MSP-1 and flagellin. Furthermore, the 3D CNTs-AMB1 nanocomposite scaffold is further demonstrated as a potential substrate for electrodes in supercapacitor applications.

42 ENGINEERING↗
DOE OSTI2018

Intrinsic disorder in the regulatory N-terminal domain of diacylglycerol acyltransferase 1 from Brassica napus

Proteins with multifunctional regulatory domains often demonstrate structural plasticity or protein disorder, allowing the binding of multiple regulatory factors and post-translational modifications. While the importance of protein disorder is clear, it also poses a challenge for in vitro characterization. Here, we report protein intrinsic disorder in a plant molecular system, which despite its prevalence is less studied. We present a detailed biophysical characterization of the entire cytoplasmic N-terminal domain of Brassica napus diacylglycerol acyltransferase, (DGAT1), which includes an inhibitory module and allosteric binding sites. Our results demonstrate that the monomeric N-terminal domain can be stabilized for biophysical characterization and is largely intrinsically disordered in solution. This domain interacts with allosteric modulators of DGAT1, CoA and oleoyl-CoA, at micromolar concentrations. Furthermore, while solution scattering studies indicate conformational heterogeneity in the N-terminal domain of DGAT1, there is a small gain of secondary structure induced by ligand binding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Exploring the Magnetoelectric Coupling at the Composite Interfaces of FE/FM/FE Heterostructures

Multiferroic materials have attracted considerable attention as possible candidates for a wide variety of future microelectronic and memory devices, although robust magnetoelectric (ME) coupling between electric and magnetic orders at room temperature still remains difficult to achieve. In order to obtain robust ME coupling at room temperature, we studied the Pb(Fe0.5Nb0.5)O3/Ni0.65Zn0.35Fe2O4/ Pb(Fe0.5Nb0.5)O3 (PFN/NZFO/PFN) trilayer structure as a representative FE/FM/FE system. We report the ferroelectric, magnetic and ME properties of PFN/NZFO/PFN trilayer nanoscale heterostructure having dimensions 70/20/70nm, at room temperature. The presence of only (00l) refection of PFN and NZFO in the X-ray diffraction (XRD) patterns and electron diffraction patterns in Transmission Electron Microscopy (TEM) confirm the epitaxial growth of multilayer heterostructure. The distribution of the ferroelectric loop area in a wide area has been studied, suggesting that spatial variability of ferroelectric switching behavior is low, and film growth is of high quality. The ferroelectric and magnetic phase transitions of these heterostructures have been found at ~575K and ~650K, respectively which are well above room temperature. These nanostructures exhibit low loss tangent, large saturation polarization (Ps ~ 38µC/cm2) and magnetization (Ms ~ 48emu/cm3) with strong ME coupling at room temperature revealing them as potential candidates for nanoscale multifunctional and spintronics device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of Oxygen Modification on the Structural and Magnetic Properties of Highly Epitaxial La0.7Sr0.3MnO3 (LSMO) thin films

Abstract La 0.7 Sr 0.3 MnO 3 , a strong semi-metallic ferromagnet having robust spin polarization and magnetic transition temperature ( T C ) well above 300 K, has attracted significant attention as a possible candidate for a wide range of memory, spintronic, and multifunctional devices. Since varying the oxygen partial pressure during growth is likely to change the structural and other physical functionalities of La 0.7 Sr 0.3 MnO 3 (LSMO) films, here we report detailed investigations on structure, along with magnetic behavior of LSMO films with same thickness (~30 nm) but synthesized at various oxygen partial pressures: 10, 30, 50, 100, 150, 200 and 250 mTorr. The observation of only ( 00 l ) reflections without any secondary peaks in the XRD patterns confirms the high-quality synthesis of the above-mentioned films. Surface morphology of the films reveals that these films are very smooth with low roughness, the thin films synthesized at 150 mTorr having the lowest average roughness. The increasing of magnetic T C and sharpness of the magnetic phase transitions with increasing oxygen growth pressure suggests that by decreasing the oxygen growth pressure leads to oxygen deficiencies in grown films which induce oxygen inhomogeneity. Thin films grown at 150 mTorr exhibits the highest magnetization with T C = 340 K as these thin films possess the lowest roughness and might exhibit lowest oxygen vacancies and defects. Interpretation and significance of these results in the 30 nm LSMO thin films prepared at different oxygen growth pressures are also presented, along with the existence and growth pressure dependence of negative remanent magnetization (NRM) of the above-mentioned thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Structure of Pb(Fe 2/3 W 1/3 )O 3 single crystals with partial cation order

Despite intensive studies on the complex perovskite Pb(Fe 2/3 W 1/3 )O 3 (PFWO) relaxor, understanding the exact nature of its multifunctional properties has remained a challenge for decades. In this work we report a comprehensive structural study of the PFWO single crystals using a combination of synchrotron X-ray diffraction and high-resolution electron microscopy. The set of {h + ½, k + ½, l + ½} superlattice reflections was observed for the first time based on single-crystal synchrotron X-ray experiments (100–450 K) and transmission electron microscopy investigations, which indicates some kind of B-cation ordering in PFWO which had been thought to be totally disordered. It was found that (1) the crystal structure of PFWO should be described by a partly ordered cubic perovskite (i.e. Fm – 3m ), (2) the weak ferromagnetic properties and excess magnetic moment of PFWO can be understood based on non-random distribution of Fe cations between the 4a and 4b sites, and (3) the Pb displacement disorder is present in this material and the cations are probably displaced along the <100> directions. The X-ray diffraction results of this investigation show that partial cation ordering indeed exists in PFWO, which makes it necessary to revisit the generally accepted interpretations of the results obtained up to date. In agreement with X-ray diffraction study the main results of TEM study include: (1) a long range order that can be described with the Fm – 3m symmetry is reliably detected, (2) the coherence length of that long range order is in the order of 1–2 nm and (3) no remarkable chemical inhomogeneity is found in the tested PFWO crystal, excluding the possibility of a compositional ordering arising from substitutional defects in the perovskite structure.

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

Lysosomal enzyme binding to the cation-independent mannose 6-phosphate receptor is regulated allosterically by insulin-like growth factor 2

The cation-independent mannose 6-phosphate receptor (CI-MPR) is clinically significant in the treatment of patients with lysosomal storage diseases because it functions in the biogenesis of lysosomes by transporting mannose 6-phosphate (M6P)-containing lysosomal enzymes to endosomal compartments. CI-MPR is multifunctional and modulates embryonic growth and fetal size by downregulating circulating levels of the peptide hormone insulin-like growth factor 2 (IGF2). The extracellular region of CI-MPR comprises 15 homologous domains with binding sites for M6P-containing ligands located in domains 3, 5, 9, and 15, whereas IGF2 interacts with residues in domain 11. How a particular ligand affects the receptor’s conformation or its ability to bind other ligands remains poorly understood. To address these questions, we purified a soluble form of the receptor from newborn calf serum, carried out glycoproteomics to define the N-glycans at its 19 potential glycosylation sites, probed its ability to bind lysosomal enzymes in the presence and absence of IGF2 using surface plasmon resonance, and assessed its conformation in the presence and absence of IGF2 by negative-staining electron microscopy and hydroxyl radical protein footprinting studies. Together, our findings support the hypothesis that IGF2 acts as an allosteric inhibitor of lysosomal enzyme binding by inducing global conformational changes of CI-MPR.

59 BASIC BIOLOGICAL SCIENCES↗