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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Sensitivity analysis of discrete structural systems

Methods for calculating sensitivity derivatives for discrete structural systems are surveyed, primarily covering literature published during the past two decades. Methods are described for calculating derivatives of static displacements and stresses, eigenvalues and eigenvectors, transient structural response, and derivatives of optimum structural designs with respect to problem parameters. The survey is focused on publications developed in nonstructural fields such as electronics, controls, and physical chemistry which are directly applicable to structural problems. Most notable among the nonstructural-based methods are the adjoint variable technique from control theory, and the Green's function and FAST methods from physical chemistry.

Adelman, H. M.↗
DOE OSTI2026

Crystal Orientation and Defect Mapping in Electron-Beam-Sensitive Zeolites with Near-Axis Transmission Kikuchi Diffraction

Porous materials are vital in catalysis, energy conversion, and environmental remediation. Understanding structural heterogeneity in zeolites is key to linking synthesis, framework intergrowths, and catalytic performance, yet current methods for phase identification and spatial mapping lack sufficient resolution or throughput. We present a high-throughput approach using near-axis transmission Kikuchi diffraction in a scanning electron microscope, achieving high phase and spatial resolution for electron-beam-sensitive zeolites, including ZSM-5 and, for the first time, Zeolite A. Here, this method enables direct visualization of intergrowth features that critically affect catalytic and adsorption behavior, bridging the gap between ensemble-averaged X-ray diffraction and high-resolution but low-throughput transmission electron microscopy. Combining nanoscale mapping with statistical sampling is highly suited for machine-learning pipelines guiding new structure function understanding and could be extended to other beam-sensitive porous materials such as metal–organic or covalent–organic frameworks.

crystallography↗
NASA NTRS1998

X-Ray Diffraction Analysis of NLO Crystals: Traditional Applications and More New Opportunities

Single crystal X-ray diffraction analysis is one of the more important methods for the molecular and crystal structure determination of matter and therefore it has a great importance in material science including design and engineering of different compounds with non-linear optical (NLO) properties. It was shown in our previous publications that this method provides unique information about molecular structure of NLO compounds, their crystal symmetry and crystal packing arrays, molecular conformation and geometries and many other structural and electronic characteristics that are important for understanding the nature of NLO properties of solids. A very new application of the X-ray diffraction method is related to analysis of the electron density distribution p(r) in crystals and some of its characteristics (atomic and group charges, dipole and higher multipole moments, etc.), that may be obtained directly form the diffraction measurements. In the present work, we will discuss our preliminary low temperature high-resolution X-ray data for the m-nitroaniline (mNA) single crystal (VI). This is one of the "classical" organic NLO materials and electron density distribution analysis in this simple compound has a great scientific interest.

Antipin, Mikhail Yu.↗
DOE OSTI2025

Precision Measurement of the Neutron Magnetic Form Factor via the Ratio Method at Jefferson Lab Hall A

Protons and neutrons, collectively known as nucleons, are composed of quarks and gluons. The Sachs electromagnetic form factors encode information about the spatial distributions of charge and magnetization in the nucleon, particularly at low momentum transfer. In particular, the neutron magnetic form factor (GMn) provides crucial information about the distribution of magnetization inside the neutron and helps constrain theoretical models of nucleon structure. Quasi-elastic electron scattering from deuterium was measured up to Q^2=13.5 GeV^2 using the Super BigBite Spectrometer in Hall A at Jefferson Lab. In this work, the neutron magnetic form factor GMn was extracted at Q^2 = 3.0 GeV^2 and Q^2=4.5 GeV^2 using the Ratio Method. These results represent a subset of the full dataset collected in this experiment, which extended to significantly higher Q^2. The extracted GMn values agree with the existing global fit within approximately two standard deviations at Q^2=3.0 and show excellent agreement at Q^2=4.5. The measurements achieved systematic uncertainties of about 2% and statistical uncertainties below 0.5%, among the most precise determinations of GMn at these kinematics. These results demonstrate the robustness of the experimental technique and provide an important validation point for future extractions at higher Q^2, where data remain scarce. In addition, the GRINCH heavy gas Cherenkov detector—a key component of the experimental apparatus—was commissioned and achieved an electron detection efficiency of approximately 97%, supporting reliable particle identification. Together, the analysis presented here advances both our understanding of nucleon structure and the validation of the experimental methods and instrumentation used to access it.

Satnik, Maria [College of William and Mary, Willia↗
DOE OSTI2025

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗
DOE OSTI2025

Slimmer Geminals For Accurate F12 Electronic Structure Models

The Slater-type F12 geminal length scales originally tuned for the second-order Mo̷ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new geminal parameters reported herein reduce the basis set incompleteness errors (BSIEs) of absolute coupled-cluster singles and doubles F12 correlation energies by a significant─and increase with the cardinal number of the basis─margin. The effect of geminal reoptimization is especially pronounced for the cc-pVXZ-F12 basis sets (specifically designed for use with F12 methods) relative to their conventional aug-cc-pVXZ counterparts. The BSIEs of relative energies are less affected, but substantial reductions can be obtained, especially for atomization energies and ionization potentials with the cc-pVXZ-F12 basis sets. The new geminal parameters are therefore recommended for all applications of high-order F12 methods, such as coupled-cluster F12 methods and transcorrelated F12 methods.

Powell, Samuel R. [Virginia Polytechnic Inst. and ↗
DOE OSTI2024

Completing the Ba–As Compositional Space: Synthesis and Characterization of Three New Binary Zintl Arsenides, Ba3As4, Ba5As4, and Ba16As11

Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the anionic substructures of all three novel compounds are composed of structural motifs based on the homoatomic As–As contacts, with [As2]4− dimers found in Ba5As4 and Ba16As11, and an [As4]6− tetramer found in Ba3As4. Ba3As4 and Ba5As4 crystallize in the orthorhombic crystal system—with the non-centrosymmetric space group Fdd2 (a = 15.3680(20) Å, b = 18.7550(30) Å, c = 6.2816(10) Å) for the former, and the centrosymmetric space group Cmce (a = 16.8820(30) Å, b = 8.5391(16) Å, and c = 8.6127(16) Å) for the latter—adopting Eu3As4 and Eu5As4 structure types, respectively. The heavily disordered Ba16As11 structure was solved in the tetragonal crystal system with the space group P4¯21m (a = 12.8944(12) Å and c = 11.8141(17) Å). The Zintl concept can be applied to each of these materials as follows: Ba3As4 = (Ba2+)3[As4]6−, Ba5As4 = (Ba2+)5(As3−)2[As2]4−, and 2 × Ba16As11 = (Ba2+)32(As3−) ≈ 20[As2]4− ≈ 1, pointing to the charge-balanced nature of these compounds. Electronic structure calculations indicate narrow bandgap semiconducting behavior, with calculated bandgaps of 0.47 eV for Ba3As4, 0.34 eV for Ba5As4, and 0.33 eV for Ba16As11.

Crystallography↗
DOE OSTI2024

Precision Measurements of the Neutron Magnetic Form Factor to High Momentum Transfer using Durand's Method

Protons and neutrons, collectively known as nucleons, along with electrons, constitute the funda- mental building blocks of the visible universe. Understanding their internal structure is crucial for addressing key scientific questions about our origin and existence. Elastic electron-nucleon scatter- ing provides insights into the spatial distributions of charge and current within nucleons through their electromagnetic form factors. Accurate knowledge of these form factors over a broad range of Q2, the squared four-momentum transfer in the scattering process, reveals details about the nucleon’s internal structure. However, high-Q2 data of the nucleon electromagnetic form factor is scarce due to the challenges associated with such measurements. This thesis reports preliminary results from high-precision measurements of the neutron magnetic form factor (Gn M ) to unprecedented Q2 using Durand’s method, also known as the “ratio” method. Systematic errors are greatly reduced by extracting Gn M from the ratio of neutron-coincident (D(e, e'n)) to proton-coincident (D(e, e'p)) quasi-elastic electron scattering from deuteron. The scattered electrons were detected in the BigBite spectrometer, which features multiple Gas Elec- tron Multiplier (GEM) layers with large active area for high-precision tracking at very high rates. Simultaneous nucleon detection was performed by the Super BigBite spectrometer, which utilizes a dipole magnet with large solid angle acceptance at forward angles and a novel hadron calorimeter with very high and comparable detection efficiencies for both protons and neutrons. This setup could handle very high luminosity, making high-Q2 measurements feasible. Data were collected at five Q2 points: 3, 4.5, 7.4, 9.9, and 13.6 (GeV/c)2. Preliminary results are reported for all, with the lowest two Q2 points in good agreement with existing world data, while the higher points significantly extend the Q2 range in which Gn M is known accurately. The precision of the highest Q2 point is expected to remain unmatched for years to come.

Datta, Provakar↗
NASA NTRS1975

Aluminum under high pressure: 1 equation of state

A curve of applied pressure P versus lattice constant a is calculated for single crystal aluminum. It results from an application of the method of structural expansions for deriving the energies of simple metals, a method known to give reasonable results for the elastic constants even at second order in the effective electron-ion interaction. The method is taken from Fermi surface analysis . This essentially experimental information is used to verify that the extant face-centered cubic structure remains the preferred crystalline phase up to the highest pressures considered. Arguments are given to suggest that the P versus a curve should have reasonable a priori accuracy, which may be improved if experimental data in the intermediate pressure region can be provided to refine the energy dependent pseudo-potential. At 3 megabars the lattice constant is reduced by only 22%; the ion cores at this pressure are still very well separated.

Friedli, C.↗
DOE OSTI2025

In Situ Study of Resistive Switching in a Nitride‐Based Memristive Device

Abstract Resistive switching (RS) devices with ultra‐low‐voltage threshold and reliable switching repeatability exhibits great potential applications in energy‐efficient data storage and neuromorphic computing. Understanding switching mechanisms at nanoscale is critical to design RS devices with improved performance. In this work, a lamella memristive device using focused ion beam (FIB) method based on the metal/TiO x /TiN/Si structure device is fabricated. In situ transmission electron microscopy (TEM) and current–voltage ( I–V ) characteristic demonstrate that the lamella device shows a volatile RS behavior with a threshold switching at ≈ ± 0.4 V. In situ scanning transmission electron microscopy (STEM) experiments with electron energy loss spectroscopy (EELS) reveal that the charge carriers such as oxygen vacancies migrate under positive/negative DC bias and modulate Schottky barriers at the top and bottom metal/semiconductor interfaces. The RS mechanism of the lamella device is based on the Schottky barriers modulation and Joule heating assisted electric field triggered thermal runaway (FTTR) occurred at the metal/semiconductor interfaces. The fundamental insights gained from this study presents a perspective on interface‐type RS devices processing and opens up new technological opportunities of fabricating ultra‐low‐energy memristive devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cost-Effective Thermomechanical Processing of Nanostructured Ferritic Alloys: Microstructure and Mechanical Properties Investigation

Nanostructured ferritic alloys (NFAs), such as oxide-dispersion strengthened (ODS) alloys, play a vital role in advanced fission and fusion reactors, offering superior properties when incorporating nanoparticles under irradiation. Despite their importance, the high cost of mass-producing NFAs through mechanical milling presents a challenge. This study delves into the microstructure-mechanical property correlations of three NFAs produced using a novel, cost-effective approach combining severe plastic deformation (SPD) with the continuous thermomechanical processing (CTMP) method. Analysis using scanning electron microscopy (SEM)-electron backscatter diffraction (EBSD) revealed nano-grain structures and phases, while scanning transmission electron microscopy (STEM)-energy dispersive X-ray spectroscopy (EDS) quantified the size and density of Ti-N, Y-O, and Cr-O fine particles. Atom probe tomography (APT) further confirmed the absence of finer Y-O particles and characterized the chemical composition of the particles, suggesting possible nitride dispersion strengthening. Correlation of microstructure and mechanical testing results revealed that CTMP alloys, despite having lower nanoparticle densities, exhibit strength and ductility comparable to mechanically milled ODS alloys, likely due to their fine grain structure. However, higher nanoparticle densities may be necessary to prevent cavity swelling under high-temperature irradiation and helium gas production. Further enhancements in uniform nanoparticle distribution and increased sink strength are recommended to mitigate cavity swelling, advancing their suitability for nuclear applications.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Rocket measurements of mesospheric ionization irregularities

The Langmuir probe technique for measurement of electron concentration in the mesosphere is capable of excellent altitude resolution, of order 1 m. Measurements from nine daytime rocket flights carrying an electron density fine structure experiment frequently show small scale ionization structures in the altitude region 70 to 90 km. The irregularities are believed to be the result of turbulent advection of ions and electrons. The fine structure experiment flown by the University of Illinois is described and methods of analyzing the collected data is presented. Theories of homogeneous, isotropic turbulence are reviewed. Power spectra of the measured irregularities are calculated and compared to spectra predicted by turbulence theories.

Stoltzfus, R. B.↗
NASA NTRS1986

Optical constants of GaAs-AlGaAs superlattices and multiple quantum wells

The optical properties of GaAs-Al sub x Ga sub 1-xAs superlattices are calculated as a function of the frequency and superlattice structure. The comutations are performed using a partition method which combines the vectors k.p method with the pseudopotential technique. The influence of the super-structure on the electronic properties of the systems is accounted for by appropriate quantization conditions. The anisotropy and structure dependence of the dielectric constant result mainly from the contribution of the gamma region while the contributions of the other regions of the Brillouin zone are rather insensitive to the superlattice structure. The superlattice index of refraction values are shown to attain maxima at the various quantized transition energies, where for certain structures, the difference between the refractive indices of the superlattices and its corresponding Al sub x Ga sub 1-xAs alloy can be as large as 2%. In general results are in good agreement with the experimental data.

Kahen, K. B.↗
NASA NTRS2011

Standards and Specifications for Ground Processing of Space Vehicles: From an Aviation-Based Shuttle Project to Global Application

Proprietary or unique designs and operations are expected early in any industry's development, and often provide a competitive early market advantage. However, there comes a time when a product or industry requires standardization for the whole industry to advance...or survive. For the space industry, that time has come. Here, we will focus on standardization of ground processing for space vehicles and their ground systems. With the retirement of the Space Shuttle, and emergence of a new global space race, affordability and sustainability are more important now than ever. The growing commercialization of the space industry and current global economic environment are driving greater need for efficiencies to save time and money. More RLV's (Reusable Launch Vehicles) are being developed for the gains of reusability not achievable with traditional ELV's (Expendable Launch Vehicles). More crew/passenger vehicles are also being developed. All of this calls for more attention needed for ground processing-repeatedly before launch and after landing/recovery. RLV's should provide more efficiencies than ELV's, as long as MRO (Maintenance, Repair, and Overhaul) is well-planned-even for the unplanned problems. NASA's Space Shuttle is a primary example of an RLV which was supposed to thrive on reusability savings with efficient ground operations, but lessons learned show that costs were (and still are) much greater than expected. International standards and specifications can provide the commonality needed to simplify design and manufacturing as well as to improve safety, quality, maintenance, and operability. There are standards organizations engaged in the space industry, but ground processing is one of the areas least addressed. Challenges are encountered due to various factors often not considered during development. Multiple vehicle elements, sites, customers, and contractors pose various functional and integration difficulties. Resulting technical publication structures and methods are incongruent. Some processing products are still done on paper, some electronic, and many being converted in between. Business systems then are not fully compatible, and paper as well as electronic conversions are time-consuming and costly. NASA and its Shuttle contractors setup rules and systems to handle what has produced over 130 RLV launches, but they have had many challenges. Attempts have been made to apply aviation industry specifications to make the Shuttle more efficient with its ground processing. One efficiency project example was to make a Shuttle Maintenance Manual (SMM) based on the commercial ATA (Air Transport Association of America) Spec 100 for technical publications. This industry standard, along with others, has been a foundation for efficient global MRO of commercial airlines for years. A modified version was also made for some military aircraft. The SMM project found many similarities in Spec 100 which apply to the Shuttle, and room for expansion for space systems/structures not in aircraft. The SMM project team met with the ATA and representatives from NASA's X-33 and X-34 programs to discuss collaboration on a national space standard based on Spec 100. A pilot project was enabled for a subset of Shuttle systems. Full implementation was not yet achieved, X-33 and X-34 were cancelled, and the Shuttles were then designated for retirement. Nonetheless, we can learn from this project how to expand this concept to all space vehicle products. Since then, ATA has joined with ASD (AeroSpace and Defence Industries Association of Europe) and AIA (Aerospace Industries Association) to form a much-enhanced and expanded international specification: Sl000D, International Specification for Technical Publications. It includes air, land, and sea vehicles, missiles, support equipment, ordnance, and communications. It is used by a growing number of countries for commercial and government products. Its modular design is supported by a Common Source Dabase (CSDB), and COTS (commercial off-the-shelf) software is available for production of IETP's (Interactive Electronic Technical Publications). A few space industry products in Europe have begun to apply Sl000D already. Also, there are other related standards/specifications which have global implications. We have an opportunity to adapt Sl000D and possibly other standards for use with space vehicles and ground systems. Sl000D has plenty of flexibility to apply to any product needed. To successfully grow the viability of the space industry, all members, commercial and government, will need to engage cooperatively in developing and applying standards to move toward interoperability. If we leverage and combine the best existing space standards and specifications, develop new ones to address known gaps, and adapt the best applicable features from other industries, we can establish an infrastructure to not only accelerate current development, but also build longevity for a more cohesive international space community.

Ingalls, John↗
DOE OSTI2024

Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains

The ionization potential of molecular chains is well-known to be a tunable nanoscale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule limit and in the solid-state limit, but for intermediate, nanosized systems prediction of the evolution of the electronic structure between the two limits is more difficult. Recently, optimal tuning of range-separated hybrid functionals has emerged as a highly accurate method for predicting ionization potentials. This was first achieved for molecules using the ionization potential theorem (IPT) and more recently extended to solid-state systems, based on an ansatz that generalizes the IPT to the removal of charge from a localized Wannier function. Here, we study one-dimensional molecular chains of increasing size, from the monomer limit to the infinite polymer limit using this approach. By comparing our results with other localization-based methods and where available with experiment, we demonstrate that Wannier-localization-based optimal tuning is highly accurate in predicting ionization potentials for any chain length, including the nanoscale regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗