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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 OSTI2026

Structure of Complex Liquid–Liquid Extraction Organic Phases for Rare Earth Separations

Complex, multicomponent liquids with hierarchical structure and phase transitions are encountered in many natural and industrial processes, including in chemical separations. One notable example is aggregation and organic phase splitting in liquid–liquid extraction (LLE) of metal ions. While these two phenomena that have long been closely associated, a mechanistic link between mesoscale structure and the capacity-limiting organic phase splitting remains elusive due to complexity of these systems. Here, in this study, we combine small-angle X-ray scattering (SAXS), X-ray photon correlation spectroscopy (XPCS), and molecular dynamics simulation to reveal a comprehensive picture of structure at the nano- and mesoscale in these complex solutions. For the representative case of rare earth extraction from an acidic aqueous phase by a malonamide extractant in dodecane, we investigate a wide range of process-relevant extractant and acid concentrations to provide a complete picture of how aggregation depends on composition. We decompose organic phase structure from SAXS into two contributions, which together can capture the scattering at all compositions: composition fluctuations described by the Ornstein–Zernike equation at low wavenumber Q, and nanostructure modeled by a “pre-peak” at intermediate Q. The former contains information about the thermodynamics of demixing, while the latter reflects nanoscopic self-assembly of the extractant and extracted solutes. While fluctuations have typically not been considered in the literature, we find they in fact dominate the total structure for nearly all practical conditions. As only the fluctuations have a strong temperature response, we confirm this attribution with temperature-dependent SAXS measurements, including for extracted europium nitrate complexes. SAXS and XPCS measurements near the critical point find static and dynamic scaling consistent with theory. Overall, this new paradigm for understanding LLE organic phases connects composition, nanoscale, and mesoscale structuring to phase behavior, providing both a comprehensive picture of solution structure and a quantitative link between aggregation and third phase formation.

Peroutka, Allison A. [Argonne National Laboratory ↗
NASA NTRS1986

Delta-configurations - Flare activity and magnetic-field structure

Complex sunspots in four active regions of April and May 1980, all exhibiting regions of magnetic classification delta, were studied using data from the NASA Marshall Space Flight Center vector magnetograph. The vector magnetic field structure in the vicinity of each delta was determined, and the location of the deltas in each active region was correlated with the locations and types of flare activity for the regions. Two types of delta-configuration were found to exist, active and inactive, as defined by the relationships between magnetic field structure and activity. The active delta exhibited high flare activity, strong horizontal gradients of the longitudinal (line-of-sight) magnetic field component, a strong transverse (perpendicular to line-of-sight) component, and a highly nonpotential orientation of the photospheric magnetic field, all indications of a highly sheared magnetic field. The inactive delta, on the other hand, exhibited little or no flare production, weaker horizontal gradients of the longitudinal component, weaker transverse components, and a nearly potential, nonsheared orientation of the magnetic field. It is concluded that the presence of such sheared fields is the primary signature by which the active delta may be distinguished, and that it is this shear which produces the flare activity of the active delta.

Patty, S. R.↗
NASA NTRS2003

Examination of the Atomic Pair Distribution Function (PDF) of SiC Nanocrystals by In-situ High Pressure Diffraction

Key properties of nanocrystals are determined by their real atomic structure, therefore a reasonable understanding and meaningful interpretation of their properties requires a realistic model of the structure. In this paper we present an evidence of a complex response of the lattice distances to external pressure indicating a presence of a complex structure of Sic nanopowders. The experiments were performed on nanocrystalline Sic subjected to hydrostatic or isostatic pressure using synchrotron and neutron powder diffraction. Elastic properties of the samples were examined based on X-ray diffraction data using a Diamond Anvil Cell (DAC) in HASYLAB at DESY. The dependence'of the lattice parameters and of the Bragg reflections width with pressure exhibits a ha1 nature of the properties (compressibilities) of the powders and indicates a complex structure of the grains. We interpreted tws behaviour as originating from different elastic properties of the grain interior and surface. Analysis of the dependence of individual interatomic distances on pressure was based on in-situ neutron diffraction measurements done with HbD diffractometer at LANSCE in Los Alamos National Laboratory with the Paris-Edinburgh cell under pressures up to 8 GPa (Qmax = 26/A). Interatomic distances were obtained by PDF analysis using the PDFgetN program. We have found that the interatomic distances undergo a complex, non-monotonic changes. Even under substantial pressures a considerable relaxation of the lattice may take place: some interatomic distances increase with an increase in pressure. We relate this phenomenon to: (1), changes of the microstructure of the densified material, in particular breaking of its fractal chain structure and, (2), its complex structure resembling that of a material composed of two phases, each with its distinct elastic properties.

Grzanka, E.↗
NASA NTRS1969

Aerodynamic forces of fluttering cylindrical and/or planar structures

Complexity of the phenomena of panel flutter instability has resulted in the necessity of developing separate design criteria for a variety of flow conditions and panel configurations. Vehicle panel configurations with low aspect ratios are of interest in low supersonic flow, where boundary layer effects are important.

Yates, J. E.↗
NASA NTRS2010

Synthesis of Two New Group 13 Benzoato-Chloro Complexes: A Structural Study of Gallium and Indium Chelating Carboxylates

Two new heteroleptic chelated-benzoato gallium (III) and indium (III) complexes have been prepared and structurally characterized. The molecular structures of [GaCl2(4-Mepy)2(O2CPh)]4-Mepy (1) and [InCl(4-Mepy)2(O2CPh)2]4-Mepy (2) have been determined by single-crystal x-ray diffraction. The gallium compound (1) is a distorted octahedron with cis-chloride ligands co-planar with the chelating benzoate and the 4-methylpyridines trans to each other. This is the first example of a Ga(III) structure with a chelating benzoate. The indium compound (2) is a distorted pentagonal bipyramid with two chelating benzoates, one 4-methylpyridine in the plane and a chloride trans to the other 4-methylpyridine. The indium bis-benzoate is an unusual example of a seven-coordinate structure with classical ligands. Both complexes, which due to the chelates, could also be described as pseudo-trigonal bipyramidal, include a three-bladed motif with three roughly parallel aromatic rings that along with a solvent of crystallization and electron-withdrawing chloride ligand(s) stabilize the solid-state structures.

Duraj, Stan A.↗
DOE OSTI2021

Machine-Learning-Based High-Resolution Earthquake Catalog Reveals How Complex Fault Structures Were Activated during the 2016–2017 Central Italy Sequence

The 2016–2017 central Italy seismic sequence occurred on an 80 km long normal-fault system. The sequence initiated with the Mw 6.0 Amatrice event on 24 August 2016, followed by the Mw 5.9 Visso event on 26 October and the Mw 6.5 Norcia event on 30 October. We analyze continuous data from a dense network of 139 seismic stations to build a high-precision catalog of ~900,000 earthquakes spanning a 1 yr period, based on arrival times derived using a deep-neural-network-based picker. Our catalog contains an order of magnitude more events than the catalog routinely produced by the local earthquake monitoring agency. Aftershock activity reveals the geometry of complex fault structures activated during the earthquake sequence and provides additional insights into the potential factors controlling the development of the largest events. Activated fault structures in the northern and southern regions appear complementary to faults activated during the 1997 Colfiorito and 2009 L’Aquila sequences, suggesting that earthquake triggering primarily occurs on critically stressed faults. Delineated major fault zones are relatively thick compared to estimated earthquake location uncertainties, and a large number of kilometer-long faults and diffuse seismicity were activated during the sequence. These properties might be related to fault age, roughness, and the complexity of inherited structures. The rich details resolvable in this catalog will facilitate continued investigation of this energetic and well-recorded earthquake sequence.

58 GEOSCIENCES↗
DOE OSTI2026

Complex spin structure in co-trimer-chain Li 2 Co 3 Se 4 O 12

Complex magnetic materials are extremely attractive for revealing unconventional spin states and novel magnetic excitations. Here, we report the structural, thermodynamic, and magnetic properties of a novel magnetic material Li 2 Co 3 Se 4 O 12 based on x-ray and neutron diffraction, specific heat, magnetization, and x-ray photoelectron spectroscopy measurements. X-ray and neutron diffraction refinements reveal two Co sites Co (1) and Co (2) even though both are in the octahedral environment. While they are not connected along the b and c directions, these octahedra are edge-shared forming the Co (2) – Co (1) – Co (2) trimer chain along the a direction. The magnetic susceptibility exhibits the Curie-Weiss (CW) temperature dependence at high temperatures (above ∼50 K) with the negative CW temperature, a dip centered at T ⁎ ∼ 8.0 K, and an antiferromagnetic transition at T N = 3.3 K. The specific heat confirms that there is a phase transition at T N and a hump at T ⁎ . The long-range magnetic transition at T N implies that, in addition to the intra-chain interaction, there is strong inter-chain interaction, which is likely due to polarized SeO 3 bridging between chains. Single crystal neutron diffraction refinement reveals a complex magnetic structure with the angle between Co (1) and Co (2) moments ∼105°. Within the Co (2) – Co (1) – Co (2) trimer, two Co (2) moments are parallelly aligned. Surprisingly, the Co (1) moment (1.92μB) is only half of the Co (2) moment (3.96μB). There is likely the spin-state change for Co (1) from the high-spin state at T > T ⁎ to the low-spin state at T < T ⁎ , causing a dip in the magnetic susceptibility and a hump in the specific heat. When the magnetic field is applied, multiple metamagnetic transitions are found in all directions, implying field-driven magnetic excitations. Our results demonstrate rich magnetic properties of Li 2 Co 3 Se 4 O 12 that are sensitive to the external stimuli such as the magnetic field.

Antiferromagnetism↗
NASA NTRS1981

A general method for computing the total solar radiation force on complex spacecraft structures

The method circumvents many of the existing difficulties in computational logic presently encountered in the direct analytical or numerical evaluation of the appropriate surface integral. It may be applied to complex spacecraft structures for computing the total force arising from either specular or diffuse reflection or even from non-Lambertian reflection and re-radiation.

Chan, F. K.↗
NASA NTRSDate not supplied

Evaluating Novel Approaches for In Situ Analysis in the Search for Extraterrestrial Life

Universal approaches to detect extraterrestrial life are required to determine whether life exists outside of earth. A significant limitation of current detection strategies is the absence of a reliable, universal approach. They do not provide mechanisms to detect life that has evolved distinctly from life on Earth. We hypothesize that the most basic, essential features of life that can be detected are that they decrease their internal entropy at the expense of free energy obtained from their surroundings and that they produce heat associated with metabolic reactions. We propose that by using a thermodynamic analysis of the energy associated with these fundamental components of life, one can readily quantify the degree of free energy difference between life forms or their remnants and their abiotic surroundings. Analysis of the free energy entropy term (and thus structural complexity) and enthalpy term (as a manifestation of the energy release caused by metabolic reactions) may provide definitive detection of the presence of life. As a part of our analysis we review data available in the literature about the thermodynamics of microbial growth to assess the extent microbial metabolism and growth may contribute to negative entropy of maintenance (metabolism) and structural complexity. Additionally, we evaluate the different mechanisms by which structural complexity can be measured using calorimetry. An experimental framework is considered using concepts from previous work that could be used to further validate the calorimetric methods for life detection by potentially differentiating between life forms or their remnants from an abiotic surrounding. Results obtained demonstrate the applications of this approach and indicate that modification of a microcalorimetric technique has potential for incorporation into a space exploration platform as a life-detection payload.

Life Detection, Calorimetry↗
DOE OSTI2020

Complex magnetic structure in Ba 5 Ru 3 O 12 with isolated Ru 3 O 12 trimer

We report detailed magnetic, transport, heat-capacity, and neutron diffraction measurements of Ba 5 Ru 3 O 12 , a compound consisting of isolated Ru 3 O 12 trimers. We show that this system develops long-range antiferromagnetic ordering at T N ~ 60 K without structural distortion or metal-insulator-type transition, which is in sharp contrast to other Barium Ruthenate trimer systems such as 9R-BaRuO 3 and Ba 4 Ru 3 O 10 . A complex magnetic structure is revealed which is attributable to the magnetic frustration due to competing exchange interactions between Ru ions on different crystallographic sites within the Ru 3 O 12 trimer and different degree of orbital hybridization on different Ru-sites. In conclusion, we have also investigated the magnetic structure of Ba 4 Ru 3 O 10 for comparisons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

ELT Imaging of MWC 297 from the 23 m LBTI: Complex Disk Structure and a Companion Candidate

Herbig Ae/Be stars represent the early outcomes of star formation and the initial stages of planet formation at intermediate stellar masses. Understanding both of these processes requires detailed characterization of their disk structures and companion frequencies. We present new 3.7 μm imaging of the Herbig Be star MWC 297 from nonredundant masking observations on the phase-controlled, 23 m Large Binocular Telescope Interferometer. The images reveal complex disk structure on the scales of several au, as well as a companion candidate. We discuss physical interpretations for these features and demonstrate that the imaging results are independent of choices such as priors, regularization hyperparameters, and error-bar estimates. With an angular resolution of ∼17 mas, these data provide the first robust Extremely Large Telescope–resolution view of a distant young star.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Printing noble metal alloy films with compositional gradient

Additive manufacturing has offered great promise in fabricating materials and devices with complex structures and unique properties. In addition to complex structures, additive manufacturing also allows for local changes to material compositions and/or structure, ideal for combinatorial material investigations. Besides, advantages over freedom of design, mass customization, waste minimization and the capability to fast prototyping, the on-demand control of compositional distributions in low dimensional materials remains challenging. In this work, we demonstrate a combinatorial aerosol jet printing technique to create noble metal films with gradient compositions. Nanoparticle sizes and ink chemistry are critical for aerosol jet printing and sintering process in order to achieve defect free thin films. Ruthenium (Ru) and platinum (Pt) nanoparticles with size <5 nm were synthesized and formulated into printable inks. Further, after thermal sintering at temperature as low as 400 °C, printed nanoparticles formed highly reflective films free from microstructural defect. Alloy films of gradient compositions were realized via in-situ mixing Ru and Pt ink streams and varying the mixing ratio during the printing process. This combinatorial printing method provides great potential to rapidly transform nanoparticle inks into new materials compositions and structures unobtainable via conventional methods for high-throughput materials studies.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Novel computational strategies for solution of large-scale structural problems

Novel computational strategies are presented for the analysis of large and complex structures. The strategies are based on generating the response of the complex structure using large perturbations from that of a simpler model, associated with a simpler structure (or a simpler mathematical/discrete model of the original structure). Numerical examples are presented to demonstrate the effectiveness of the strategies developed.

Noor, Ahmed K.↗
NASA NTRS1998

Identification of Complex Carbon Nanotube Structures

A variety of complex carbon nanotube (CNT) structures have been observed experimentally. These include sharp bends, branches, tori, and helices. They are believed to be formed by using topological defects such as pentagons and heptagons to connect different CNT. The effects of type, number, and arrangement (separation and orientation) of defects on atomic structures and energetics of complex CNT are investigated using topology, quantum mechanics and molecular mechanics calculations. Energetically stable models are derived for identification of observed complex CNT structures.

Han, Jie↗
DOE OSTI2025

Equivariant Graph Attention Network - 3D Conformers & Feature Fusion

EGAN-3F (Equivariant Graph Attention Network - 3D Conformers & Feature Fusion) presents an innovative approach for predicting binding affinity between small molecules and protein targets, a fundamental task in drug discovery. Traditional structure-based methods often depend on protein-ligand complex structures obtained from crystallography or molecular docking. In contrast, ligand-only machine learning models using 1D or 2D representations such as SMILES have been developed to predict binding affinity without structural information about the target; however, their accuracy is often limited due to the lack of 3D ligand information. EGAN-3F addresses this limitation by integrating spatially aware graph learning with traditional descriptor-based features. We systematically investigate how combining 2D and 3D molecular representations enhances binding affinity prediction from SMILES strings. This approach underscores the importance of modeling conformational diversity and incorporating chemically meaningful descriptors to improve predictive accuracy. The key innovation of EGAN-3F lies in its ability to achieve robust ligand-based binding affinity predictions without requiring protein-ligand complex structures, effectively bridging the gap between purely structural and ligand-only modeling paradigms.

Shim, Heesung [Lawrence Livermore National Laborat↗
DOE OSTI2023

Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D

Localized dynamics of RAS, including regions distal to the nucleotide-binding site, is of high interest for elucidating the mechanisms by which RAS proteins interact with effectors and regulators and for designing inhibitors. Among several oncogenic mutants, methyl relaxation dispersion experiments reveal highly synchronized conformational dynamics in the active (GMPPNP-bound) KRAS G13D , which suggests an exchange between two conformational states in solution. Methyl and 31 P NMR spectra of active KRAS G13D in solution confirm a two-state ensemble interconverting on the millisecond timescale, with a major Pγ atom peak corresponding to the dominant State 1 conformation and a secondary peak indicating an intermediate state different from the known State 2 conformation recognized by RAS effectors. High-resolution crystal structures of active KRAS G13D and KRAS G13D -RAF1 RBD complex provide snapshots of the State 1 and 2 conformations, respectively. We use residual dipolar couplings to solve and cross-validate the structure of the intermediate state of active KRAS G13D , showing a conformation distinct from those of States 1 and 2 outside the known flexible switch regions. The dynamic coupling between the conformational exchange in the effector lobe and the breathing motion in the allosteric lobe is further validated by a secondary mutation in the allosteric lobe, which affects the conformational population equilibrium.

59 BASIC BIOLOGICAL SCIENCES↗