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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Plaquette valence bond state in the spin-$\frac{1}{2}$ J 1 –J 2 XY model on the square lattice

Here, we studied the ground-state phase diagram of spin-1/2 J 1 –J 2 XY model on the square lattice with first-neighbor J 1 and second-neighbor J 2 antiferromagnetic interactions using both infinite density matrix renormalization group (iDMRG) and DMRG approaches. We show that a plaquette valence bond phase is realized in an intermediate region 0.50 ≤ J 2 /J 1 < 0.54 between a Néel magnetic ordered phase at J 2 /J 1 < 0.50 and a stripy magnetic ordered phase at J 2 /J 1 ≥ 0.54 . The plaquette valence bond phase is characterized by finite dimer orders in both the horizontal and vertical directions. Contrary to the spin-1/2 J 1 –J 2 Heisenberg model, we do not find numerical evidence for a quantum spin liquid phase in the J 1 –J 2 XY model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tuning the Properties of Lignin‐Derived Deep Eutectic Solvents for Biomass Processing

Lignin-derived deep eutectic solvents (DESs) have been investigated as sustainable green media for biomass processing. However, the properties and processability of DESs have not been fully understood with the chemical structures of their constituents for biomass fractionation. Here, in this article, the properties of the phenolic DESs are discussed with different numbers of functional groups, such as –OCH 3 and –CHO in their hydrogen bond donor (HBD) structures. The formation of DES is significantly related to the hydrogen bond between its constituents, identified by nuclear magnetic resonance (NMR) analysis and density functional theory calculation (DFT). Lower viscosity and net basicity of DES are achieved with fewer –OCH 3 on HBD structures, resulting in enhanced processability and fractionation efficiency. The thermal stability of the DES is also influenced by the –OCH 3 and –CHO of HBD, as indicated by its onset temperature. The recyclability of the phenolic DES is confirmed by the fractionation performance of the recycled DES. Understanding the structural impacts of DES constituents on the properties and performance is crucial for designing solvents in biorefinery applications.

Ryu, Jiae [State University of New York (SUNY), Sy↗
DOE OSTI2020

Skeletides: A Modular, Simplified Physical Model of Protein Secondary Structure

Three-dimensional (3D) models are essential for visualization and conceptual understanding of complex architectures such as protein structure. Although there is a plethora of software platforms that allow digital depictions of protein structure at an atomic level in silico, physical models are needed to convey an intuitive understanding of biomolecular architecture. However, it is a challenge to represent all the relevant features of proteins in a single physical model due to their sheer structural complexity. Here, we describe a modular protein model that focuses only on representation of the secondary structure—the underlying structural skeleton. The simplified model consists of amino acid units, which can be linked together to reproduce the two most fundamental structural features of protein secondary structure: the relative positions of the amino acid alpha carbon atoms, and the intra-main chain hydrogen bonding pattern. We use 3D printing and magnets to create a set of three modular amino acid building blocks, which when linked together into a chain, can faithfully represent alpha helices, beta sheets, and turns. These simple to make models can be used to quickly assemble the alpha carbon trace of an entire protein domain, which conveys a tactile experience of the complexity of protein skeletal architecture. These models highlight the modularity of protein structure: where a single structural unit, the amino acid, can be linked together to form a larger, regular secondary structure. These models also have a propensity to spontaneously organize into alpha helices and beta sheets, as demonstrated by their ability to autonomously assemble when placed in a circulating water tank. These models provide a missing educational tool to expand knowledge of protein structure, foster deeper insight into protein folding, and inspire greater interest in biomacromolecular architecture.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dual-band selective circular dichroism in mid-infrared chiral metasurfaces

Most chiral metamaterials and metasurfaces are designed to operate in a single wavelength band and with a certain circular dichroism (CD) value. Here, mid-infrared chiral metasurface absorbers with selective CD in dual-wavelength bands are designed and demonstrated. The dual-band CD selectivity and tunability in the chiral metasurface absorbers are enabled by the unique design of a unit cell with two coupled rectangular bars. It is shown that the sign of CD in each wavelength band can be independently controlled and flipped by simply adjusting the geometric parameters, the width and the length, of the vertical rectangular bars. The mechanism of the dual-band CD selection in the chiral metasurface absorber is further revealed by studying the electric field and magnetic field distributions of the antibonding and bonding modes supported in the coupled bars under circularly polarized incident light. Furthermore, the chiral resonance wavelength can be continuously increased by scaling up the geometric parameters of the metasurface unit cell. The demonstrated results will contribute to the advance of future mid-infrared applications such as chiral molecular sensing, thermophotovoltaics, and optical communication.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Development of local hybrid density functionals to treat self-interaction error and many-electron effects

The goal of this project was to improve density functional theory (DFT) for systems where conventional semilocal approximations are limited by self-interaction error (SIE) and by near-degeneracy or strong many-electron effects. While DFT remains the only broadly practical first-principles framework for large-scale materials simulations, its predictive accuracy is often challenged in situations involving stretched bonds, charge transfer, transition-metal chemistry, magnetic couplings, band gaps, and correlated electronic states. This project addressed these limitations by developing physically grounded and numerically robust exchange–correlation functionals that retain the efficiency of modern DFT while extending its predictive scope.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Nondestructive testing of Scout rocket motors

The nondestructive tests applied to Scout rocket motors were reviewed and appraised. Analytical techniques were developed to evaluate the capabilities of the radiographic and ultrasonic procedures used. Major problem areas found were the inadequacy of high voltage radiography for detecting unbonds and propellant cracks having narrow widths, the inability to relate the ultrasonic signals received from flat-bottomed holes in standards to those received from real defects and in the general area of the specification of acceptance criteria and how these were to be met. To counter the deficiencies noted, analyses were conducted to the potential utility of radiometric, acoustic, holographic and thermographic techniques for motor and nozzle bond inspection, a new approach to qualifying magnetic particle inspection and the application of acoustic emission analysis to the evaluation of proof and leak test data.

Oaks, A. E.↗
NASA NTRS2006

Testing of a 10-meter Quadrant Solar Sail

The purpose of this paper is to address the technical challenges and requirements of modal testing a solar sail system (Fig. 1). Specific objectives of this work are to investigate the effectiveness (i.e. accuracy, precision, repeatability, etc.) of laser vibrometer measurements obtained on solar sail components (i.e. sail membrane quadrant and masts) actuated with various excitation methods in vacuum conditions. Results from this work will be used to determine the appropriate test technique for testing large scale full quadrant flight-like solar sail system hardware in vacuum conditions. This paper will focus on the dynamic tests conducted in-vacuum on a 10-meter solar sail quadrant development by AEC-ABLE as part of a ground demonstrator system development program funded by NASA's In-Space Propulsion program. One triangular shaped quadrant of a solar sail membrane (Fig. 2) was modal tested in a 1 Torr vacuum environment using various excitation techniques including, shaker excitation through the masts, magnetic excitation (Ref. 3), and surface-bonded piezoelectric patch actuators (Ref. 4 & 5). The excitation methods are evaluated for their applicability to in-vacuum ground testing and their traceability to the development of on-orbit flight test techniques. The solar sail masts (Fig. 3) were also tested in ambient atmospheric conditions and vacuum using various excitation techniques and these methods will also be assessed for their ground test capabilities and traceability to on-orbit flight testing.

Gaspar, James L.↗
DOE OSTI2023

Organo‐Functionalized Lacunary Double Cubane‐Type Oxometallates: Synthesis, Structure, and Properties of [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (M=Co, Zn)

Abstract Organofunctionalized tetranuclear clusters [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (1, M=Co,2: M=Zn) containing an unprecedented oxometallacyclic {M 2 V 2 Cl 2 N 4 O 8 } (M=Co, Zn) framework have been prepared by solvothermal reactions. The new oxo‐alkoxide compounds were fully characterized by spectroscopic methods, magnetic susceptibility measurement, DFT and ab initio computational methods, and complete single‐crystal X‐ray diffraction structure analysis. The isostructural clusters are formed of edge‐sharing octahedral {VO 5 N} and trigonal bipyramidal {MO 3 NCl} units. Diethanolamine ligates the bimetallic lacunary double cubane core of1and2in an unusual two‐mode fashion, unobserved previously. In the crystalline state, the clusters of1and2are joined by hydrogen bonds to form a three‐dimensional network structure. Magnetic susceptibility data indicate weakly antiferromagnetic interactions between the vanadium centers [J iso (V IV −V IV )=−5.4(1); −3.9(2) cm −1 ], and inequivalent antiferromagnetic interactions between the cobalt and vanadium centers [J iso (V IV −Co II )=−12.6 and −7.5 cm −1 ] contained in1.

Chemistry↗
DOE OSTI2022

High-Field Magnetoelectric and Spin-Phonon Coupling in Multiferroic (NH 4 ) 2 [FeCl 5 ·(H 2 O)]

We combine high field polarization, magneto-infrared spectroscopy, and lattice dynamics calculations with prior magnetization to explore the properties of (NH 4 ) 2 [FeCl 5 ·(H 2 O)]-a type II molecular multiferroic in which the mixing between charge, structure, and magnetism is controlled by intermolecular hydrogen and halogen bonds. Electric polarization is sensitive to the series of field-induced spin reorientations, increasing linearly with the field and reaching a maximum before collapsing to zero across the quasi-collinear to collinear-sinusoidal reorientation due to the restoration of inversion symmetry. Magnetoelectric coupling is on the order of 1.2 ps/m for the P∥c, H∥c configuration between 5 and 25 T at 1.5 K. In this range, the coupling takes place via an orbital hybridization mechanism. Other forms of mixing are active in (NH 4 ) 2 [FeCl 5 ·(H 2 O)] as well. Magneto-infrared spectroscopy reveals that all of the vibrational modes below 600 cm –1 are sensitive to the field-induced transition to the fully saturated magnetic state at 30 T. We analyze these local lattice distortions and use frequency shifts to extract spin-phonon coupling constants for the Fe–O stretch, Fe–OH 2 rock, and NH 4 + libration. Inspection also reveals subtle symmetry breaking of the ammonium counterions across the ferroelectric transition. Here, the coexistence of such varied mixing processes in a platform with intermolecular hydrogen- and halogen-bonding opens the door to greater understanding of multiferroics and magnetoelectrics governed by through-space interactions.

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

Local cation order and ferrimagnetism in compositionally complex spinel ferrites

We present an exploration of a family of compositionally complex cubic spinel ferrites featuring combinations of Mg, Fe, Co, Ni, Cu, Mn, and Zn cations, systematically investigating the average and local atomic structures, chemical short-range order, magnetic spin configurations, and magnetic properties. All compositions result in ferrimagnetic average structures with extremely similar local bonding environments; however, the samples display varying degrees of cation inversion and, therefore, differing apparent bulk magnetization. Additionally, first-order reversal curve analysis of the magnetic reversal behavior indicates varying degrees of magnetic ordering and interactions, including potentially local frustration. Finally, reverse Monte Carlo modeling of the spin orientation demonstrates a relationship between the degree of cation inversion and the spin collinearity. Collectively, these observations correlate with differences in synthesis procedures. This work provides a framework for understanding magnetic behavior reported for “high-entropy spinels,” revealing many are likely compositionally complex oxides with differing degrees of chemical short-range order—not meeting the community established criteria for high or medium entropy compounds. Moreover, this work highlights the importance of reporting complete sample processing histories and investigating local to long-range atomic arrangements when evaluating potential entropic mixing effects and assumed property correlations in high entropy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Self-Assembly Interactions in Magnetite-Coated Cellulose Nanocrystals: Implications for Magnetic Hyperthermia Applications

Magnetic cellulose nanocrystal (MCNC) nanocomposites are promising sustainable and biocompatible platforms for magnetic hyperthermia; however, the molecular mechanisms governing Fe 3 O 4 adsorption and deposition onto CNCs remain poorly understood. Here, sulfated (S-CNC) and TEMPO-oxidized CNCs (T-CNC) were used to prepare nanocomposites at 1:2 and 1:4 CNC:Fe 3 O 4 mass ratios, enabling a systematic evaluation of how surface chemistry and nanoparticle loading dictate interfacial interactions and magneto-colloidal behavior. Bare magnetite nanoparticles were 21 ± 5 nm by TEM but grew to 144 ± 18 in the DLS measurement at pH 7. The S-CNC nanocomposites had hydrodynamic sizes between 144 and 210 nm, not much larger than the 140 nm long CNC rods, suggesting an enhanced dispersion stability compared to Fe3O4 alone. X-ray photoelectron spectroscopy combined with density functional theory revealed that −OH and −COOH groups drive electrostatic adsorption with charge transfer from Fe 3 O 4 to the CNC surface, while T-CNCs showed more favorable adsorption energies and evidence of covalent Fe−O bonding. Vibrating sample magnetometry demonstrated superparamagnetic behavior for all samples, with S-CNC/Fe 3 O 4 1:4 and 1:2 displaying saturation magnetizations of 78 and 77 emu/g-Fe 3 O 4 , close to the 83 emu/g of bare magnetite. The T-CNC composites showed lower (60 and 66 emu/g-Fe3O4) saturation magnetizations. Zero-field-cooled/field-cooled measurements resulted in a blocking temperature of 112 K for all samples, except T-CNC/Fe 3 O 4 1:2 (100 K). Magnetic hyperthermia studies revealed that specific absorption rate (SAR) increased with field strength and Fe 3 O 4 content; however, S-CNC/Fe 3 O 4 (1:2) achieved the highest intrinsic SAR per gram of Fe 3 O 4 (649 W/g-Fe 3 O 4 ) likely due to its anisotropy and fast magnetic relaxation. Cytotoxicity assays confirmed that all nanocomposites were nontoxic toward mammalian cells. These results establish quantitative structure−property relationships between CNC surface chemistry, interfacial bonding mechanisms, and magnetic heating performance, providing a foundation for rational design of biocompatible magnetic nanocomposites for hyperthermia and related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Low dimensional magnetic solids and single crystal elpasolites: Need for improved crystal growing techniques

The need for extensive crystal growing experiments to develop techniques for preparing crystals suitable for magnetic anisotropy measurements and detailed X-ray and neutron diffraction studies is rationalized on the basis of the unique magnetic properties of the materials and their hydrogen bonded structures which have many features in common with metalloenzyme and metalloprotein active sites. Single crystals of the single and mixed lanthanide species are prepared by the Bridgeman technique of gradient solidification of molten samples. The effects of crystal imperfections on the optical properties of these materials are an important part of the projected research. A series of a-amido acid complexes of first row transition metals were prepared which crystallize as infinite linear chains and exhibit low dimensional magnetic ordering (one or two) at temperature below 40 K.

Good, M. L.↗
DOE OSTI2023

Tuning structural, transport, and magnetic properties of epitaxial SrRu O 3 through Ba substitution

The perovskite ruthenates (A RuO 3 , A=Ca, Ba, or Sr) exhibit unique properties owing to a subtle interplay of crystal structure and electronic-spin degrees of freedom. Here, in this study, we demonstrate an intriguing continuous tuning of crystal symmetry from orthorhombic to tetragonal (no octahedral rotations) phases in epitaxial SrRuO 3 achieved via Ba substitution (Sr 1-x Ba x RuO 3 with 0 ≤ x ≤ 0.7 ). An initial Ba substitution to SrRuO 3 not only changes the ferromagnetic properties, but also tunes the perpendicular magnetic anisotropy via flattening the Ru–O–Ru bond angle (to 180°), resulting in the maximum Curie temperature and an extinction of RuO 6 rotational distortions at x≈0.20. For x ≤ 0.2, the reduction of RuO 6 octahedral rotational distortion dominantly enhances the ferromagnetism in the system, though competing with the effect of the RuO 6 tetragonal distortion. Further increasing Ba substitution (x > 0.2) gradually enhances the tetragonal-type distortion, resulting in the tuning of Ru-4d orbital occupancy and suppression of ferromagnetism. Our results demonstrate that isovalent substitution of the A-site cations significantly and controllably impacts both electronic and magnetic properties of perovskite oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Paramagnetic Liquid Bridge in a Gravity-Compensating Magnetic Field

Magnetic levitation was used to stabilize cylindrical columns of a paramagnetic liquid in air between two solid supports. The maximum achievable length to diameter ratio R(sub max) was approx. (3.10 +/- 0.07), very close to the Rayleigh-Plateau limit of pi. For smaller R, the stability of the column was measured as a function of the Bond number, which could be continuously varied by adjusting the strength of the magnetic field. Liquid bridges supported by two solid surfaces have been attracting scientific attention since the time of Rayleigh and Plateau. For a cylindrical bridge of length L and diameter d, it was shown theoretically that in zero gravity the maximum slenderness ratio R (identically = L/d) is pi. The stability and ultimate collapse of such bridges is of interest because of their importance in a number of industrial processes and their potential for low gravity applications. In the presence of gravity, however, the cylindrical shape of an axisymmetric bridge tends to deform, limiting its stability and decreasing the maximum achievable value of R. Theoretical studies have discussed the stability and possible shapes of axisymmetric bridges. Experiments typically are performed in either a Plateau tank, in which the bridge is surrounded by a density-matched immiscible fluid, or in a space-borne microgravity environment. It has been shown, for example, that the stability limit R can be pushed beyond pi by using flow stabilization, by acoustic radiation pressure, or by forming columns in the presence of an axial electric field. In this work, magnetic levitation was used to simulate a low gravity environment and create quasi-cylindrical liquid columns in air. Use of a magnetic field permits us to continuously vary the Bond number B identically equal to (g)(rho)d(exp 2)/4(sigma), where g is the gravitational acceleration, rho is the density of the liquid, and sigma is the surface tension of the liquid in air. The dimensionless Bond number represents the relative importance of external forces acting on the liquid column to those due to surface tension. Our central result is that in a large magnetic field gradient we could create and stabilize columns of mixtures of water and paramagnetic manganese chloride tetrahydrate (MnCl2.4H2O), achieving a length to diameter ratio very close to pi.

Mahajan, Milind P.↗
DOE OSTI2026

First-principles insights into Si substitution effects in Sm 2 (Fe,Si) 17 C x magnet

The partial substitution of Fe by Si enhances the phase stability of Sm 2 Fe 17 C x magnets with x > 1.0. Here, we elucidate the Si-substitution scheme and its impact on phase stability and magnetic properties in Sm 2 (Fe,Si) 17 C 3 from first-principles calculations and chemical bonding analysis. The calculated substitution energies for Si at various Fe sites are negative, indicating improved phase stability. Si preferentially substitutes Fe atoms at the 9d site in Sm 2 (Fe,Si) 17 C 3 while it tends to enter the Fe 18h site in Sm 2 (Fe,Si) 17 . This difference in site preference is attributed to the distinct chemical environments surrounding the Fe (Si) sites in the two compounds. Si substitution favors the formation of Sm–Si bonds while minimizing the Si–C and Si–Si interactions. Crystal orbital Hamilton populations and crystal orbital bond index calculations indicate that the partial replacement of Fe with Si strengthens the chemical bonding of Sm–Fe 3 (18f) and Sm–Fe 4 (18h) and improves overall phase stability in Sm 2 (Fe,Si) 17 C 3 . Beyond the dilution effect, Si substitution also reduces the magnetic moments of neighboring Fe atoms, a phenomenon linked to the strong Fe–Si bonding. These findings highlight the dual role of Si in modifying both the structural and magnetic characteristics of Sm 2 Fe 17 -based magnetic compounds.

Chemical bonding↗
DOE OSTI2022

Symmetry-correct bonding in density functional theory calculations for delta phase Pu

The long-held conclusion that magnetic order in delta phase Pu makes the structure mechanically unstable in density functional theory calculations is incorrect if the magnetic order is allowed to be non-collinear. The non-collinear 3Q spin structure is intrinsically cubic and makes all structurally equivalent bonds equivalent in their bonding character. Applied to density functional theory calculations on delta phase Pu, the 3Q spin structure results in elastic constants and phonons with the correct symmetry. Finally, the calculated phonon dispersion agrees better with experiment than previous calculations, and the calculated thermal expansion shows the unique behavior seen experimentally: it is negative.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design of a High Toughness Epoxy for Superconducting Magnets and Its Key Properties

Nb 3 Sn accelerator magnets are poised to enable the luminosity upgrade of the Large Hadron Collider (LHC) at CERN, improving its potential for exploring physics beyond the standard model of particle physics. The prototype Nb 3 Sn magnets consistently need 10–25 quenches to achieve their best performance. A hypothesis is that the long training of these magnets may at least be partially induced by epoxy cracking and bonding failures. In 2018, we showed that several existing epoxies have a higher toughness and less tendency to crack at low temperatures than CTD-101K, the epoxy resin with which almost all Nb 3 Sn accelerator magnets have been impregnated. Here we explore a new high toughness formulation for reducing quench training of Nb 3 Sn accelerator magnets, through combining two amine curing agents to achieve a good glass transition temperature (T g ), adding a viscosity reducer to achieve low viscosity, and experimenting a coupling agent for improved bonding strengths. In this work, we report results of comprehensive materials tests, including thermal shock, tensile, compressive, shear tests, viscosity and T g tests.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗