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Results for “structure factors”

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
NASA NTRS1972

Investigation of Structural Factors of Safety for the Space Shuttle

A study was made of the factors governing the structural design of the fully reusable space shuttle booster to establish a rational approach to select optimum structural factors of safety. The study included trade studies of structural factors of safety versus booster service life, weight, cost, and reliability. Similar trade studies can be made on other vehicles using the procedures developed. The major structural components of a selected baseline booster were studied in depth, each being examined to determine the fatigue life, safe-life, and fail-safe capabilities of the baseline design. Each component was further examined to determine its reliability and safety requirements, and the change of structural weight with factors of safety. The apparent factors of safety resulting from fatigue, safe-life, proof test, and fail-safe requirements were identified. The feasibility of reduced factors of safety for design loads such as engine thrust, which are well defined, was examined.

Source record↗
DOE OSTI2024

Structure Factors for Hot Neutron Matter from Ab Initio Lattice Simulations with High-Fidelity Chiral Interactions

We present the first ab initio lattice calculations of spin and density correlations in hot neutron matter using high-fidelity interactions at next-to-next-to-next-to-leading order in chiral effective field theory. These correlations have a large impact on neutrino heating and shock revival in core-collapse supernovae and are encapsulated in functions called structure factors. Unfortunately, calculations of structure factors using high-fidelity chiral interactions were well out of reach using existing computational methods. In this Letter, we solve the problem using a computational approach called the rank-one operator (RO) method. The RO method is a general technique with broad applications to simulations of fermionic many-body systems. It solves the problem of exponential scaling of computational effort when using perturbation theory for higher-body operators and higher-order corrections. Using the RO method, we compute the vector and axial static structure factors for hot neutron matter as a function of temperature and density. Here, the ab initio lattice results are in good agreement with virial expansion calculations at low densities but are more reliable at higher densities. Random phase approximation codes used to estimate neutrino opacity in core-collapse supernovae simulations can now be calibrated with ab initio lattice calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Efficient structure-factor modeling for crystals with multiple components

Diffraction intensities from a crystallographic experiment include contributions from the entire unit cell of the crystal: the macromolecule, the solvent around it and eventually other compounds. These contributions cannot typically be well described by an atomic model alone, i.e . using point scatterers. Indeed, entities such as disordered (bulk) solvent, semi-ordered solvent ( e.g. lipid belts in membrane proteins, ligands, ion channels) and disordered polymer loops require other types of modeling than a collection of individual atoms. This results in the model structure factors containing multiple contributions. Most macromolecular applications assume two-component structure factors: one component arising from the atomic model and the second one describing the bulk solvent. A more accurate and detailed modeling of the disordered regions of the crystal will naturally require more than two components in the structure factors, which presents algorithmic and computational challenges. Here an efficient solution of this problem is proposed. All algorithms described in this work have been implemented in the computational crystallography toolbox ( CCTBX ) and are also available within Phenix software. These algorithms are rather general and do not use any assumptions about molecule type or size nor about those of its components.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

High-throughput small-angle X-ray scattering reveals effective structure factor transitions linked to high-concentration antibody viscosity

High-concentration monoclonal antibody (mAb) formulations are often constrained by elevated viscosity, largely driven by protein–protein interactions, which complicates manufacturing and limits subcutaneous delivery. Early viscosity risk assessment is essential during discovery, yet traditional measurements require large sample volumes, and lack high-throughput capability. Here, we develop a high-throughput small-angle X-ray scattering (SAXS) protocol to detect mAb self-association at dilute concentrations, enabling early predictive insights into high-concentration viscosity. Synchrotron SAXS measurements were conducted for 21 mAbs formulated in a histidine buffer at pH 6.0. An initial subset of 10 mAbs analyzed across 1–150 mg/mL revealed that effective structure factor transitions in the low-q region, indicative of interparticle interactions, consistently emerged below 25 mg/mL. Subsequently, 11 additional mAbs were analyzed at 1–25 mg/mL using automated liquid handling and flow cells to enable high-throughput screening. High-viscosity mAbs exhibited detectable low-q upturns at concentrations ≤10 mg/mL, whereas low-viscosity mAbs showed downturns. A classification criterion based on effective structure factor transitions accurately classified all high- and low-viscosity mAbs at 150 mg/mL, offering a scalable, sample-efficient alternative to conventional methods. These results extend recent findings on the concentration-dependent sensitivity of SAXS to short-range attractions, demonstrating that they can emerge at lower concentrations than previously reported. This study presents the most comprehensive and diverse SAXS dataset for mAbs reported to date within a single formulation, providing a valuable resource for developing and validating coarse-grained models that can more accurately capture intermolecular interactions governing high-concentration solution behavior, thereby enabling rational antibody engineering and improved developability.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Finite-size effects in the static structure factor S ( k ) and S ( 0 ) for a two-dimensional Yukawa liquid

Finite-size effects in the static structure factor S(k) are analyzed for an amorphous substance. As the number of particles is reduced, S(0) increases greatly, up to an order of magnitude. Meanwhile, there is a decrease in the height of the first peak S peak. These finite-size effects are modeled accurately by the Binder formula for S(0) and our empirical formula for S peak. Procedures are suggested to correct for finite-size effects in S(k) data and in the hyperuniformity index H ≡ S(0)/S peak. These principles generally apply to S(k) obtained from particle positions in noncrystalline substances. As a result, the amorphous substance we simulate is a two-dimensional liquid, with a soft Yukawa interaction modeling a dusty plasma experiment.

2-dimensional systems↗
DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Improving dynamic collision frequencies: Impacts on dynamic structure factors and stopping powers in warm dense matter

Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, in this work, we systematically investigate variations in dynamic electron–ion collision frequencies ν(ω) in warm dense matter using data from a self-consistent-field average-atom model. We show that including the full quantum density of states, strong collisions, and inelastic collisions lead to significant changes in ν(ω). These changes result in red shifts and broadening of the plasmon peak in the dynamic structure factor, an effect observable in x-ray Thomson scattering spectra, and modify stopping powers around the Bragg peak. These changes improve the agreement of computationally efficient average-atom models with first-principles time-dependent density functional theory in warm dense aluminum, carbon, and deuterium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1989

A guide to structural factors for advanced composites used on spacecraft

The use of composite materials in spacecraft systems is constantly increasing. Although the areas of composite design and fabrication are maturing, they remain distinct from the same activities performed using conventional materials and processes. This has led to some confusion regarding the precise meaning of the term 'factor of safety' as it applies to these structures. In addition, composite engineering introduces terms such as 'knock-down factors' to further modify material properties for design purposes. This guide is intended to clarify these terms as well as their use in the design of composite structures for spacecraft. It is particularly intended to be used by the engineering community not involved in the day-to-day composites design process. An attempt is also made to explain the wide range of factors of safety encountered in composite designs as well as their relationship to the 1.4 factor of safety conventionally applied to metallic structures.

Vanwagenen, Robert↗
DOE OSTI2024

Colloidal Dispersions of Sterically and Electrostatically Stabilized PbS Quantum Dots: Structure Factors, Second Virial Coefficients, and Film-Forming Properties

Electrostatically stabilized nanocrystals (NCs) and, in particular, quantum dots (QDs) hold promise for forming strongly coupled superlattices due to their compact and electronically conductive surface ligands. However, studies of the colloidal dispersion and interparticle interactions of electrostatically stabilized sub-10 nm NCs have been limited, hindering the optimization of their colloidal stability and self-assembly. In this study, we employed small-angle X-ray scattering (SAXS) experiments to investigate the interparticle interactions and arrangement of PbS QDs with thiostannate ligands (PbS-Sn2S64-) in polar solvents. The study reveals significant deviations from the ideal solution behavior in electrostatically stabilized QD dispersions. Our results demonstrate that PbS-Sn2S64- QDs exhibit long-range interactions within the solvent, in contrast to the short-range steric repulsion characteristic of PbS QDs with oleate ligands (PbS-OA). Introducing highly charged multivalent electrolytes screens electrostatic interactions between charged QDs, reducing the length scale of the repulsive interactions. Furthermore, we calculated the second virial (B2) coefficients from SAXS data, providing insights into how surface chemistry, solvent, and size influence pair potentials. Finally, we explore the influence of long-range interparticle interactions of PbS-Sn2S64- QDs on the morphology of films produced by drying or spin-coating colloidal solutions. The long-range repulsive term of PbS-Sn2S64- QDs promotes the formation of amorphous films, and screening the electrostatic repulsion by the addition of an electrolyte enables the formation of crystalline domains. These findings highlight the critical role of NC-NC interactions in tailoring the properties of functional materials made of colloidal NCs.

SAXS↗
NASA NTRS1991

Structural factoring approach for analyzing stochastic networks

The problem of finding the distribution of the shortest path length through a stochastic network is investigated. A general algorithm for determining the exact distribution of the shortest path length is developed based on the concept of conditional factoring, in which a directed, stochastic network is decomposed into an equivalent set of smaller, generally less complex subnetworks. Several network constructs are identified and exploited to reduce significantly the computational effort required to solve a network problem relative to complete enumeration. This algorithm can be applied to two important classes of stochastic path problems: determining the critical path distribution for acyclic networks and the exact two-terminal reliability for probabilistic networks. Computational experience with the algorithm was encouraging and allowed the exact solution of networks that have been previously analyzed only by approximation techniques.

Hayhurst, Kelly J.↗
NASA NTRS1992

Realization of high quality production schedules: Structuring quality factors via iteration of user specification processes

This paper describes an architecture for realizing high quality production schedules. Although quality is one of the most important aspects of production scheduling, it is difficult, even for a user, to specify precisely. However, it is also true that the decision as to whether a scheduler is good or bad can only be made by the user. This paper proposes the following: (1) the quality of a schedule can be represented in the form of quality factors, i.e. constraints and objectives of the domain, and their structure; (2) quality factors and their structure can be used for decision making at local decision points during the scheduling process; and (3) that they can be defined via iteration of user specification processes.

Hamazaki, Takashi↗