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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 OSTI2025

A competition between 2D and 3D magnetic orderings in novel mixed valent copper frameworks

Low-dimensional hybrid inorganic–organic frameworks exhibit high structural flexibility and allow for the inclusion of various magnetic and optically-active species into their host structures. The emergence of copper-based hybrid structures for various optical applications provides a promising foundation for exploring the integration of magnetic sublattices, paving the way for advancements in magneto-optical coupling and multifunctional materials. Herein, we introduce a novel class of hybrid copper frameworks with covalently-connected alternating magnetic 2D copper(II) formate and non-magnetic copper(I) bromide layers. The anionic framework is stabilized by A + cations to form ACu 5 Br 4 (COOH) 4 (A + = Na + , K + , Rb + , NH 4 + ) semiconductors (bandgaps 2.1–2.2 eV) with optical transitions suitable for optoelectronic applications. Comprehensive magnetometry studies show that ACu 5 Br 4 (COOH) 4 compounds exhibit low-dimensional 2D short-range antiferromagnetic order within the formate layers, characterized by strong exchange coupling (J/k B ∼ −100 K). Upon further temperature reduction, interactions between Cu(II) layers give rise to 3D long-range magnetic order at ∼40 K, despite the large (8.6–8.8 Å) spatial separation of the magnetic Cu(II) formate layers by nonmagnetic Cu(I)–Br bridging layers. This transition is further supported by electron paramagnetic resonance (EPR) spectroscopy. In conclusion, this study expands our understanding of low-dimensional hybrid frameworks and opens new avenues for the design of 2D multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

3D Higher Order Modeling in the BEM/FEM Hybrid Formulation

Higher order divergence- and curl-conforming bases have been shown to provide significant benefits, in both convergence rate and accuracy, in the 2D hybrid finite element/boundary element formulation (P. Fink and D. Wilton, National Radio Science Meeting, Boulder, CO, Jan. 2000). A critical issue in achieving the potential for accuracy of the approach is the accurate evaluation of all matrix elements. These involve products of high order polynomials and, in some instances, singular Green's functions. In the 2D formulation, the use of a generalized Gaussian quadrature method was found to greatly facilitate the computation and to improve the accuracy of the boundary integral equation self-terms. In this paper, a 3D, hybrid electric field formulation employing higher order bases and higher order elements is presented. The improvements in convergence rate and accuracy, compared to those resulting from lower order modeling, are established. Techniques developed to facilitate the computation of the boundary integral self-terms are also shown to improve the accuracy of these terms. Finally, simple preconditioning techniques are used in conjunction with iterative solution procedures to solve the resulting linear system efficiently. In order to handle the boundary integral singularities in the 3D formulation, the parent element- either a triangle or rectangle-is subdivided into a set of sub-triangles with a common vertex at the singularity. The contribution to the integral from each of the sub-triangles is computed using the Duffy transformation to remove the singularity. This method is shown to greatly facilitate t'pe self-term computation when the bases are of higher order. In addition, the sub-triangles can be further divided to achieve near arbitrary accuracy in the self-term computation. An efficient method for subdividing the parent element is presented. The accuracy obtained using higher order bases is compared to that obtained using lower order bases when the number of unknowns is approximately equal. Also, convergence rates obtained using higher order bases are compared to those obtained with lower order bases for selected sample

Fink, P. W.↗
DOE OSTI2025

Encoding hierarchical 3D architecture through inverse design of programmable bonds

The ability to fabricate materials and devices at small scales by design has resulted in tremendous technological progress. However, the need for engineered three-dimensional (3D) nanoscale materials requires new strategies for organizing nanocomponents. Here we demonstrate an inverse design approach for the assembly of nanoparticles into hierarchically ordered 3D organizations using DNA voxels with directional, addressable bonds. By identifying intrinsic symmetries in repeating mesoscale structural motifs, we prescribe a set of voxels, termed a mesovoxel, that are assembled into target 3D crystals. The relationship between different degrees of encoded information used for voxel bonds and the fidelity of assembly is investigated using experimental and computational methods. We apply this assembly strategy to create periodic 3D nanoparticle ordered organizations, including structures with low-dimensional elements, helical motifs, a nanoscale analogue of a face-centred perovskite crystal and a distributed Bragg reflector based on a crystal with plasmonic and photonic length-scale regimes.

36 MATERIALS SCIENCE↗
NASA NTRS2001

A Model for Macromolecular Crystallization

Macromolecular crystallization is a complex process. involving a system which typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only several well defined contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can often be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric single chain macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗
NASA NTRS2002

A Model for Tetragonal Lysozyme Crystal Nucleation and Growth

Macromolecular crystallization is a complex process, involving a system that typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only a few contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be difficult or impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric (single chain) macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. This model has been developed from experimental evidence based upon face growth rate, AFM, and fluorescence energy transfer data for the nucleation and growth of tetragonal lysozyme crystals.

Pusey, Marc L.↗
DOE OSTI2025

Revealing and Engineering Assembly Pathways of 3D DNA Origami Crystals

Recent developments in nanomaterial self-assembly demonstrate the capability to create tailored nanostructures by engineering both the binding coordination and specificity of interactions between material subunits. DNA origami frames allow for the design and fabrication of a broad variety of ordered 3D nanoscale architectures through self-assembly, facilitated by frame-to-frame bonds with designable strength and specificity. While the bond design is critical to lattice formation, the assembly process itself is often dependent on a thermal pathway. Highly ordered nanoscale frameworks, assembled from DNA frames, are predominantly crystallized through thermal annealing pathways that typically follow a “slow” cooling approach, with experiments on the time scale of days yielding DNA origami crystals in the range of 1−10 μm. This extended assembly time scale hinders the study of crystal formation pathways, necessitating a deeper understanding of factors governing successful annealing. Lack of insight into time scale also presents a practical limitation for material fabrication. Here, we investigate key factors affecting lattice assembly pathways and demonstrate that precise engineering of assembly conditions greatly reduces assembly times by up to nearly 2 orders of magnitude. We evaluate the nucleation and growth of crystals via optical and electron microscopy, and small-angle X-ray scattering techniques, mapping the time−temperature-transformation of superlattices from the melt through single-crystal optical tracking. The results show that origami frame assembly can be described by classical nucleation and growth theory, which can, in turn, be used to prescribe the growth of the crystals. Lastly, these findings are applied to demonstrate thermal pathway-dependent assembly, forming distinct assemblies based on different thermal annealing profiles.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Preprocessing Affords 3D Crystalline Poly(3-hexylthiophene) Structure

The aggregation and crystallization of poly(3-hexylthiophene- 2,5-diyl) (P3HT), a representative active layer material used for organic field-effect transistor (OFET) applications, are influenced by the solution pretreatment and deposition process. This study explores vibration-assisted convective deposition for the fabrication of OFETs in comparison to spin coating, blade coating, and convective deposition without vibration. The ultraviolet–visible spectroscopic analysis demonstrates that convective deposition, especially assisted with vibration, leads to a greater degree of intrachain interactions, longer conjugation length, and enhanced polymer backbone planarization. When the P3HT solution is preprocessed via sonication and aging, the P3HT films exhibit J-like aggregation, and (h11) peaks can be observed through grazing-incidence wide-angle X-ray scattering, suggesting an ordered 3D crystalline structure. OFETs based on such films exhibit high mobilities (up to 0.14 cm 2 V –1 s –1 ). The results point to the sensitivity of P3HT charge transport behavior to the intramolecular interactions and backbone planarity and further deepen our understanding of the relationship between processing, aggregates, molecular ordering, and resultant device properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-dimensional metal–organic frameworks: a pathway to design, explore and tune magnetic structures

Here, the magnetic structure adopted by a material relies on symmetry, the hierarchy of exchange interactions between magnetic ions and local anisotropy. A direct pathway to control the magnetic interactions is to enforce dimensionality within the material, from zero-dimensional isolated magnetic ions, one-dimensional (1D) spin-chains, two-dimensional (2D) layers to three-dimensional (3D) order. Being able to design a material with a specific dimensionality for the phenomena of interest is non-trivial. While many advances have been made in the area of inorganic magnetic materials, organic compounds offer distinct and potentially more fertile ground for material design. In particular magnetic metal–organic frameworks (mMOFs) combine magnetism with non-magnetic property functionality on the organic linkers within the structural framework, which can further be tuned with mild perturbations of pressure and field to induce phase transitions. Here, it is examined how neutron scattering measurements on mMOFs can be used to directly determine the magnetic structure when the magnetic ions are in a 2D layered environment within the wider 3D crystalline framework. The hydrated formate, in deuterated form, Co(DCOO) 2 ·2D 2 O, which was one of the first magnetic MOFs to be investigated with neutron diffraction, is reinvestigated as an exemplar case.

magnetism↗
NASA NTRS1995

A 3D High-Order Unstructured Finite-Volume Algorithm for Solving Maxwell's Equations

A three-dimensional finite-volume algorithm based on arbitrary basis functions for time-dependent problems on general unstructured grids is developed. The method is applied to the time-domain Maxwell equations. Discrete unknowns are volume integrals or cell averages of the electric and magnetic field variables. Spatial terms are converted to surface integrals using the Gauss curl theorem. Polynomial basis functions are introduced in constructing local representations of the fields and evaluating the volume and surface integrals. Electric and magnetic fields are approximated by linear combinations of these basis functions. Unlike other unstructured formulations used in Computational Fluid Dynamics, the new formulation actually does not reconstruct the field variables at each time step. Instead, the spatial terms are calculated in terms of unknowns by precomputing weights at the beginning of the computation as functions of cell geometry and basis functions to retain efficiency. Since no assumption is made for cell geometry, this new formulation is suitable for arbitrarily defined grids, either smooth or unsmooth. However, to facilitate the volume and surface integrations, arbitrary polyhedral cells with polygonal faces are used in constructing grids. Both centered and upwind schemes are formulated. It is shown that conventional schemes (second order in Cartesian grids) are equivalent to the new schemes using first degree polynomials as the basis functions and the midpoint quadrature for the integrations. In the new formulation, higher orders of accuracy are achieved by using higher degree polynomial basis functions. Furthermore, all the surface and volume integrations are carried out exactly. Several model electromagnetic scattering problems are calculated and compared with analytical solutions. Examples are given for cases based on 0th to 3rd degree polynomial basis functions. In all calculations, a centered scheme is applied in the interior, while an upwind matching scheme is employed at material interfaces and the Engquist-Majda non-reflecting boundary condition is implemented at the numerical outer boundaries. The staggered leapfrog scheme and the Runge-Kutta methods are utilized for the time integration. Excellent agreements are found between the numerical and analytical solutions.

Liu, Yen↗
DOE OSTI2024

Imaging the magnetic nanowire cross section and magnetic ordering within a suspended 3D artificial spin-ice

Artificial spin-ice systems are patterned arrays of magnetic nanoislands arranged into frustrated geometries and provide insight into the physics of ordering and emergence. The majority of these systems have been realized in two-dimensions, mainly due to the ease of fabrication, but with recent developments in advanced nanolithography, three-dimensional artificial spin ice (ASI) structures have become possible, providing a new paradigm in their study. Such artificially engineered 3D systems provide new opportunities in realizing tunable ground states, new domain wall topologies, monopole propagation, and advanced device concepts, such as magnetic racetrack memory. Direct imaging of 3DASI structures with magnetic force microscopy has thus far been key to probing the physics of these systems but is limited in both the depth of measurement and resolution, ultimately restricting measurement to the uppermost layers of the system. In this work, a method is developed to fabricate 3DASI lattices over an aperture using two-photon lithography, thermal evaporation, and oxygen plasma exposure, allowing the probe of element-specific structural and magnetic information using soft x-ray microscopy with x-ray magnetic circular dichroism (XMCD) as magnetic contrast. The suspended polymer–permalloy lattices are found to be stable under repeated soft x-ray exposure. Analysis of the x-ray absorption signal allows the complex cross section of the magnetic nanowires to be reconstructed and demonstrates a crescent-shaped geometry. Measurement of the XMCD images after the application of an in-plane field suggests a decrease in magnetic moment on the lattice surface due to oxidation, while a measurable signal is retained on sub-lattices below the surface.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Investigarion of the effects of a quantum dot crystal geometry on its brillouin spectrum

We develop a theoretical model and carry out simulation of Brillouin spectrum of three-dimensional (3D) quantum dot (QD) arrays with a high order of 3D periodicity, i.e. quantum dot crystals (QDC). The phonon spectrum of Ge/Si QDC is found from the numerical solution of the elasticity equation for the whole structure. The developed approach is valid for any QD shape and regimentation and allows to include disorder in consider at ion.

quantum dot arrays quantum dot crystal raman spect↗
NASA NTRS1995

Numerical simulation of supersonic and hypersonic inlet flow fields

This report summarizes the research performed by North Carolina State University and NASA Ames Research Center under Cooperative Agreement NCA2-719, 'Numerical Simulation of Supersonic and Hypersonic Inlet Flow Fields". Four distinct rotated upwind schemes were developed and investigated to determine accuracy and practicality. The scheme found to have the best combination of attributes, including reduction to grid alignment with no rotation, was the cell centered non-orthogonal (CCNO) scheme. In 2D, the CCNO scheme improved rotation when flux interpolation was extended to second order. In 3D, improvements were less dramatic in all cases, with second order flux interpolation showing the least improvement over grid aligned upwinding. The reduction in improvement is attributed to uncertainty in determining optimum rotation angle and difficulty in performing accurate and efficient interpolation of the angle in 3D. The CCNO rotational technique will prove very useful for increasing accuracy when second order interpolation is not appropriate and will materially improve inlet flow solutions.

Mcrae, D. Scott↗
DOE OSTI2025

Contrasting c -axis and in-plane uniaxial stress effects on superconductivity and stripe order in La 1.885 Ba 0.115 CuO 4

The cuprate superconductor La 2−x Ba x CuO 4 (LBCO) near x = 0.125 is a striking example of intertwined electronic orders, where 3D superconductivity is anomalously suppressed, allowing spin and charge stripe order to develop. Understanding this interplay remains a key challenge in cuprates, highlighting the necessity of external tuning for deeper insight. While in-plane uniaxial stress enhances superconductivity and suppresses stripe order, the effects of c -axis compression remains largely unexplored. Here, we use muon spin rotation ( μ SR) and AC susceptibility with an in situ piezoelectric stress device to investigate the spin-stripe order and superconductivity in LBCO-0.115 under c-axis compression. The measurements reveal a gradual suppression of the superconducting transition temperature ( T c ) with increasing c -axis stress, in stark contrast to the strong enhancement observed under in-plane stress. We further show that while in-plane stress rapidly reduces both the magnetic volume fraction ( V m ) and the spin-stripe ordering temperature ( T so ), c-axis compression has no effect, with V m and T so exhibiting an almost unchanged behavior up to the highest applied stress of 0.21 GPa. These findings demonstrate a strong anisotropy in stress response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Higher-Order Neural Networks Applied to 2D and 3D Object Recognition

A Higher-Order Neural Network (HONN) can be designed to be invariant to geometric transformations such as scale, translation, and in-plane rotation. Invariances are built directly into the architecture of a HONN and do not need to be learned. Thus, for 2D object recognition, the network needs to be trained on just one view of each object class, not numerous scaled, translated, and rotated views. Because the 2D object recognition task is a component of the 3D object recognition task, built-in 2D invariance also decreases the size of the training set required for 3D object recognition. We present results for 2D object recognition both in simulation and within a robotic vision experiment and for 3D object recognition in simulation. We also compare our method to other approaches and show that HONNs have distinct advantages for position, scale, and rotation-invariant object recognition. The major drawback of HONNs is that the size of the input field is limited due to the memory required for the large number of interconnections in a fully connected network. We present partial connectivity strategies and a coarse-coding technique for overcoming this limitation and increasing the input field to that required by practical object recognition problems.

Spirkovska, Lilly↗
NASA NTRSDate not supplied

Evaluation of Human Spaceflight-Related Tissue Weight Relief Using Whole Body Finite Element Model Simulations

Tissue Weight Relief (TWR) is a physiological condition observed in human spaceflight. It not only impacts the injury biomechanics of soft tissue but also the physiological responses of the cardiovascular system both due to fluid redistribution and the effect of tissue-related transmural pressure on the large venous blood vessels. Understanding the effects of tissue weight relief is especially important because of the role it may play in understanding the cause of Space Associated Neuro-Ocular Syndrome (SANS). SANS can be characterized by a number of ocular changes which reduce visual acuity and SANS related symptoms occur in up to 51% of astronauts. A prevailing theory for the causation of SANS is that of headward (cephalad) fluid shift and a prolonged increase of Intracranial Pressure (ICP) similar to intracranial hypertension, which is not fully supported by the experimental data or astronaut symptom reporting. However, it is still believed that SANS is caused by a pressure change in the eye and the surrounding tissues. It has been proposed that TWR plays a substantial role in affecting internal pressures and fluid shifts in microgravity. In this effort, two whole-body Finite Element (FE) models – Elemance and THUMS – are used to ascertain the microgravity-associated TWR of the musculature surrounding the lower body veins. Elemance and THUMS are physics-based computational models that have been validated and verified for several automotive and domestic applications, and as such, can simulate the relief of soft tissue weight due to changes in the gravitation vector. Specifically, the current effort modeled the transition of the gravitational vector from 1G to 0G, applied across the whole-body model in a supine position. For each 1G to 0G transition simulation, the lower body vein’s transmural pressure-time profile was extracted and averaged around the anterior portion of the thigh muscle. The ascertained transmural pressure changes from 1G to 0G transition are given in Figure 1 for the Elemance and the THUMS FE models. The transmural pressure changes of 10 mmHg and 21 mmHg are in the same order of magnitude as Lu’s value of 44 mmHg. It is to be noted that Lu implemented a 0D to 1D lumped parameter model and the Elemance and THUMS are 3D higher order computational models. This proof-of-concept approach demonstrates that TWR pressure can be adequately estimated with in silico techniques however, further in silico investigations need to be conducted to address the unique contributions to the transmural pressure from each of the computational models.

Finite element modeling↗
DOE OSTI2024

Interlayer Coupling Controlled Ordering and Phases in Polar Vortex Superlattices

The recent discovery of polar topological structures has opened the door for exciting physics and emergent properties. There is, however, little methodology to engineer stability and ordering in these systems, properties of interest for engineering emergent functionalities. Notably, when the surface area is extended to arbitrary thicknesses, the topological polar texture becomes unstable. Here we show that this instability of the phase is due to electrical coupling between successive layers. We demonstrate that this electrical coupling is indicative of an effective screening length in the dielectric, similar to the conductor–ferroelectric interface. Controlling the electrostatics of the superlattice interfaces, the system can be tuned between a pure topological vortex state and a mixed classical-topological phase. This coupling also enables engineering coherency among the vortices, not only tuning the bulk phase diagram but also enabling the emergence of a 3D lattice of polar textures.

3D ordering↗
DOE OSTI2025

Hierarchically ordered porous transition metal compounds from one-pot type 3D printing approaches

Solution-based soft matter self-assembly (SA) promises unique material structures and properties from approaches including additive manufacturing/three-dimensional (3D) printing. The 3D printing of periodically ordered porous functional inorganic materials through SA unfolding during printing remains a major challenge, however, due to the often vastly different ordering kinetics of separate processes at different length scales. Here, we report a “one-pot” direct ink writing process to produce hierarchically porous transition metal nitrides and precursor oxides from block copolymer (BCP) SA. Heat treatment protocols identified in various environments enable mesostructure retention in the final crystalline materials with periodic lattices on three distinct length scales. Moreover, embedded printing enables the first BCP directed mesoporous non-self-supporting helical oxides and nitrides. Resulting nitrides are superconducting, with record nanoconfinement-induced upper critical fields correlated with BCP molar mass and record surface areas for compound superconductors. Results suggest scalable porous functional inorganic material formation approaches for applications including catalysis, sensing, and microelectronics.

36 MATERIALS SCIENCE↗