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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Effects of Convective Solute and Impurity Transport in Protein Crystal Growth

High-resolution optical interferometry was used to investigate the effects of forced solution convection on the crystal growth kinetics of the model protein lysozyme. Most experiments were conducted with 99.99% pure protein solutions. To study impurity effects, approx. 1% of lysozyme dimer (covalently bound) was added in some cases. We show that the unsteady kinetics, corresponding to bunching of growth steps, can be characterized by the Fourier components of time traces of the growth rate. Specific Fourier spectra are uniquely determined by the solution conditions (composition, temperature, and flow rate) and the growth layer source activity. We found that the average step velocity and growth rate increase by approx. I0% with increasing flow rate, as a result of the enhanced solute supply to the interface. More importantly, faster convective transport results in lower fluctuation amplitudes. This observation supports our rationale for system-dependent effects of transport on the structural perfection of protein crystals. We also found that solution flow rates greater than 500 microns/s result in stronger fluctuations while the average growth rate is decreased. This can lead to growth cessation at low supersaturations. With the intentionally contaminated solutions, these undesirable phenomena occurred at about half the flow rates required in pure solutions. Thus, we conclude that they are due to enhanced convective supply of impurities that are incorporated into the crystal during growth. Furthermore, we found that the impurity effects are reduced at higher crystal growth rates. Since the exposure time of terraces is inversely proportional to the growth rate, this observation suggests that the increased kinetics instability results from impurity adsorption on the interface. Finally, we provide evidence relating earlier observations of "slow protein crystal growth kinetics" to step bunch formation in response to nonsteady step generation.

Vekilov, Peter G.↗
NASA NTRS2012

Thermal Soak Analysis of Earth Entry Vehicles

The Multi-Mission Earth Entry Vehicle project is developing an integrated tool called Multi Mission System Analysis for Planetary Entry Descent and Landing that will provide key technology solutions including mass sizing, aerodynamics, aerothermodynamics, and thermal and structural analysis for any given sample return mission. Thermal soak analysis and temperature predictions of various components including the payload container of the entry vehicle are part of the solution that this tool will offer to mission designers. The present paper focuses on the thermal soak analysis of an entry vehicle design based on the Mars Sample Return entry vehicle geometry and discusses a technical approach to develop parametric models for thermal soak analysis that will be integrated into the tool.

Agrawal, Parul↗
DOE OSTI2026

A Decomposition-Based Learn-To-Optimize Approach with Feasibility Layer Assistance for Sub-Hourly Unit Commitment

Sub-hourly unit commitment (UC) with 15-min intervals is gaining significant attention as a way to respond rapidly to the fluctuations in electricity supply and demand introduced by renewable resources. However, the increased temporal resolution and complex inter-temporal dependencies pose substantial computational challenges for traditional optimization methods. To this end, this paper explores a decomposition-based learn-to-optimize approach. Building on recent advances in machine learning, our method revisits the long- overlooked Lagrangian relaxation framework, which is a classical decomposition technique that enables tractable subproblem solving. These smaller subproblems are inherently well-suited for machine learning, as their reduced dimensionality and structural regularity allow predictive models to efficiently learn and generalize solution patterns. We thus propose a generic predictive model, which embeds Gated Recurrent Units (GRUs) and Attention in the encoder-decoder structure, and integrate a rule-based feasibility layer to capture temporal dependencies, reduce training effort, and improve feasibility w.r.t. unit-level constraints. Our method has been validated on the IEEE 118-bus system, demonstrating promising performance in solving sub-hourly UC problems efficiently and feasibly.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1977

Approximate method for calculating free vibrations of a large-wind-turbine tower structure

A set of ordinary differential equations were derived for a simplified structural dynamic lumped-mass model of a typical large-wind-turbine tower structure. Dunkerley's equation was used to arrive at a solution for the fundamental natural frequencies of the tower in bending and torsion. The ERDA-NASA 100-kW wind turbine tower structure was modeled, and the fundamental frequencies were determined by the simplified method described. The approximate fundamental natural frequencies for the tower agree within 18 percent with test data and predictions analyzed.

Das, S. C.↗
NASA NTRSDate not supplied

Design for Inspection: A Formalized Approach to Evaluating the Inspectability of Aerospace Structures Early in the Design Process

NDE engineers are often confronted with structural design choices that present challenges to meeting inspection requirements. These challenges at best increase the resources needed to design an inspection solution and, at worst, require resource intensive redesign of the structure. If the inspectability of structure can be determined early in the design cycle, these challenging inspection scenarios can be avoided. Therefore, there exists a need for a resource friendly formalized approach to gauge the inspectability of a structure. This paper proposes the use of a novel inspectability metric to meet this need. The inspectability metric is a standardized, automation friendly procedure that uses simulations to determine inspectability. It provides a suite of simulation tests to interrogate the ability to find defects and the sensitivity to variability. The testing rubric is designed to maximize the coverage of the parameter space while minimizing the number of simulations needed. In this preliminary study, we will demonstrate how the inspectability metric is able to determine the inspectability of a structure as a function of changes in the structure’s design.

Peter Juarez↗
NASA NTRS1992

Investigation of advancing front method for generating unstructured grid

The advancing front technique is used to generate an unstructured grid about simple aerodynamic geometries. Unstructured grids are generated using VGRID2D and VGRID3D software. Specific problems considered are a NACA 0012 airfoil, a bi-plane consisting of two NACA 0012 airfoil, a four element airfoil in its landing configuration, and an ONERA M6 wing. Inviscid time dependent solutions are computed on these geometries using USM3D and the results are compared with standard test results obtained by other investigators. A grid convergence study is conducted for the NACA 0012 airfoil and compared with a structured grid. A structured grid is generated using GRIDGEN software and inviscid solutions computed using CFL3D flow solver. The results obtained by unstructured grid for NACA 0012 airfoil showed an asymmetric distribution of flow quantities, and a fine distribution of grid was required to remove this asymmetry. On the other hand, the structured grid predicted a very symmetric distribution, but when the total number of points were compared to obtain the same results it was seen that structured grid required more grid points.

Thomas, A. M.↗
NASA NTRS1986

The structure of the static corona and transition region

Static models of coronal loops are investigated. For loops that are low-lying with heights above the chromosphere below about 5000 km, it is shown that a new type of solution appears to the static equations, in addition to the well-known coronal loop solution. The new solution is characterized by a maximum plasma temperature less than about 100,000 K. The structure and properties of these cool solutions are discussed. The differential emission measure Q(T) expected for a magnetic arcade, which must naturally contain both hot and cool loops, is calculated. It is shown that the cool loops have a dramatic effect on the form of Q(T) in the lower transition region. In particular, they can account for the observed rise in Q at low T, which has long been thought to be incompatible with the static-loop model. Finally, the implications of the cool loops on other observations of both the solar and stellar coronae and transition regions are discussed.

Antiochos, S. K.↗
DOE OSTI2026

Ternary Phosphides Ba M 2 P 2 : Tailoring Crystal and Electronic Structures Enables Highly Efficient HER Electrocatalysis

Binary transition metal phosphides and their solid solutions have emerged as promising hydrogen evolution reaction (HER) catalysts. Although many research endeavors have adopted strategies to vary compositions to optimize catalytic performance, they mainly focus on binary structures, which represent only a small fraction of the abundant phase space of structure types among transition metal phosphides. Here, the largely unexplored class of ternary and multinary ordered phosphides in catalysis comprises two or more metals with quite different chemical nature, concealing the structure–property relationships essential for advancing catalyst design. Here, we explored phosphides crystallizing in one of the most abundant ordered intermetallic structure types, —the ThCr 2 Si 2 type, —where square nets of 3d transition metal M and P atoms are separated by layers of electropositive Ba cations. Four ternary BaM 2 P 2 (M = Fe, Fe/Cu, Fe/Ni, Ni) catalysts were synthesized and characterized. BaNi 2 P 2 showed high HER activity in acidic electrolyte, which required an overpotential, η 10 , of only 62 mV to drive current density j = –10 mA/cm 2 and high stability with a potential drop rate of 0.25 mV/h. BaNi 2 P 2 outperformed other Ni-based catalysts, such as Ni 2 P and Ni 5 P 4 . Notably, at current densities above –170 mA/cm 2 , BaNi 2 P 2 outperformed the standard Pt electrode measured under identical conditions. Electronic structure analysis revealed a volcano-type activity trend among the four BaM 2 P 2 catalysts based on their d-band center positions, highlighting the role of electropositive Ba cations in shifting the Ni-3d orbitals into an optimal position.

BaNi2P2↗
DOE OSTI2020

The Role of the Solvent in the Condensed-Phase Dynamics and Identity of Chemical Bonds: The Case of the Sodium Dimer Cation in THF

When a solute molecule is placed in solution, is it acceptable to presume that its electronic structure is essentially the same as in the gas phase? In this paper, we address this question from a simulation perspective for the case of the sodium dimer cation (Na 2 + ) molecule in both liquid Ar and liquid tetrahydrofuran (THF). In previous work, we showed that when local specific interactions between a solute and solvent are energetically on the order of a hydrogen bond, the solvent can become part of the chemical identity of the solute. Here, using mixed quantum/classical molecular dynamics simulations, we see that for the Na 2 + molecule, solute--solvent interactions lead to two stable, chemically-distinct coordination states (Na(THF) 4 -Na(THF) 5 + and Na(THF) 5 -Na(THF) 5 + ) that are not only stable themselves as gas-phase molecules but that also have a completely new electronic structure with important implications for the excited-state photodissociation of this molecule in the condensed phase. Furthermore, we show through a set of comparative classical simulations that treating the solute's bonding electron explicitly quantum mechanically is necessary to understand both the ground-state dynamics and chemical identity of this simple diatomic molecule; even use of the quantum-derived potential of mean force is insufficient to describe the behavior of the molecule classically. Lastly, we calculate the results of a proposed transient hole-burning experiment that could be used to spectroscopically disentangle the presence of the different coordination states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of ethoxylation and lauryl alcohol on the self-assembly of sodium laurylsulfate: Significant structural and rheological transformation

Fatty alcohols are added to the surfactant solutions to modify foaming and lubrication properties, while the degree of ethoxylation is increased to improve mildness to the skin. However, it is envisioned that both parameters are capable of manipulating rheological and morphological properties. Therefore, an efficient control over the carbon chain length, amount of fatty alcohol and degree of ethoxylation could modify the surfactant self-assembly in an unprecedented way. The present work is focused on understanding the structural transformation, intermolecular interactions and rheological properties of the colloidal systems containing various amounts of lauryl alcohol (LA), and surfactant with varying degrees of ethoxylation. Additionally, combined small-angle neutron scattering (SANS), nuclear magnetic resonance (NMR) spectroscopy, rheological and morphological studies were performed to elucidate these properties. The results reveal that an increase in LA content increases the system viscosity ultimately forming a gel, and drives the assembly pattern of the surfactant from ellipsoidal micellar to lamellar via a vesicular and vesicular/lamellar mixed intermediates. Conversely, higher degrees of ethoxylation delay the onset of morphological transformation and gel formation. The interplay between hydrophobic and polar interactions coupled with hydrogen bonding interactions drive the overall rheological and morphological transformations. Therefore, fine-tuning residual chemicals can offer a novel tool for optimization of the product formulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Atomic motifs govern the decoration of grain boundaries by interstitial solutes

Abstract Grain boundaries, the two-dimensional defects between differently oriented crystals, tend to preferentially attract solutes for segregation. Solute segregation has a significant effect on the mechanical and transport properties of materials. At the atomic level, however, the interplay of structure and composition of grain boundaries remains elusive, especially with respect to light interstitial solutes like B and C. Here, we use Fe alloyed with B and C to exploit the strong interdependence of interface structure and chemistry via charge-density imaging and atom probe tomography methods. Direct imaging and quantifying of light interstitial solutes at grain boundaries provide insight into decoration tendencies governed by atomic motifs. We find that even a change in the inclination of the grain boundary plane with identical misorientation impacts grain boundary composition and atomic arrangement. Thus, it is the smallest structural hierarchical level, the atomic motifs, that controls the most important chemical properties of the grain boundaries. This insight not only closes a missing link between the structure and chemical composition of such defects but also enables the targeted design and passivation of the chemical state of grain boundaries to free them from their role as entry gates for corrosion, hydrogen embrittlement, or mechanical failure.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Flow structure capturing on overset patched meshes

The present paper describes the application of a simple, robust stable implicit approach to solutions of the conservative equations of gasdynamics on either composite or overset meshes to capture flow structures such as shocks with high resolution in complex geometric domains. Without requiring special flux conservative operators, but rather, interpolating conservative variable data at mesh boundaries, the well posed upwind method provides accurate and oscillation free solutions, even when shocks cross the interior patch boundaries. In three problems with flow complexities that require grid refinement, the paper demonstrates the capability to conveniently carry out for gasdynamics the adaptive refined meshing strategy in overset patches proposed by Berger and Oliger (1984), and it extends this technique to rapidly convergent implicit methods for the Euler and Navier-Stokes equations. The numerical experiments show concretely, in a realistic aerodynamic problem, the savings in mesh points (about an order of magnitude here in two dimensions) for similar accuracy that flow structure aligned adaptive patched meshing affords compared to uniform grid refinement.

Venkatapathy, E.↗
DOE OSTI2025

Obtaining Real Production Data Through On-Component Printed SIR Patterns

Cleanliness validation of printed circuit assemblies has become increasingly important as electronic assemblies become smaller, denser, and more challenging to clean, prompting an increase in reliance in custom solutions. With increasingly fast paced development cycles, long lead times and costs of quality custom surrogate test boards become prohibitive in obtaining cleanliness data that is a true representative of the final product. In this study, aerosol jet printing, an additive manufacturing technology for electronics, was used to manufacture surface insulation resistance (SIR) test structures that were evaluated on their ability to detect cleanliness defects and remain stable when clean, as well as their survivability to standard electronics wash processes. Additionally, in an effort to further increase the agility of true product testing, SIR test structures were printed directly onto ball-grid-arrays (BGAs) and tested the survivability of conformally printed leads for data acquisition. SIR test structures displayed good wash survivability on standard FR4 and BGAs, including wraparounds for on-component prints, and high sensitivity to cleanliness defects. The presented results demonstrate the feasibility of printed SIR structures as a quick-turn, highly customizable solution for wash validation with potential for increased fidelity cleanliness testing.

SIR, Additive Manufacturing, Printed Electronics, ↗
NASA NTRS1993

Fluid-structural interactions using Navier-Stokes flow equations coupled with shell finite element structures

A computational procedure is presented to study fluid-structural interaction problems for three-dimensional aerospace structures. The flow is modeled using the three-dimensional unsteady Euler/Navier-Stokes equations and solved using the finite-difference approach. The three dimensional structure is modeled using shell/plate finite-element formulation. The two disciplines are coupled using a domain decomposition approach. Accurate procedures both in time and space are developed to combine the solutions from the flow equations with those of the structural equations. Time accuracy is maintained using aeroelastic configuration-adaptive moving grids that are computed every time step. The work done by aerodynamic forces due to structural deformations is preserved using consistent loads. The present procedure is validated by computing the aeroelastic response of a wing and comparing with experiment. Results are illustrated for a typical wing-body configuration.

Guruswamy, Guru P.↗
NASA NTRS1994

Structural optimization with approximate sensitivities

Computational efficiency in structural optimization can be enhanced if the intensive computations associated with the calculation of the sensitivities, that is, gradients of the behavior constraints, are reduced. Approximation to gradients of the behavior constraints that can be generated with small amount of numerical calculations is proposed. Structural optimization with these approximate sensitivities produced correct optimum solution. Approximate gradients performed well for different nonlinear programming methods, such as the sequence of unconstrained minimization technique, method of feasible directions, sequence of quadratic programming, and sequence of linear programming. Structural optimization with approximate gradients can reduce by one third the CPU time that would otherwise be required to solve the problem with explicit closed-form gradients. The proposed gradient approximation shows potential to reduce intensive computation that has been associated with traditional structural optimization.

Patnaik, S. N.↗
NASA NTRS1983

Specification for a Program for an Interative Aeroelastic Solution (PIAS)

An engineering and software specification which was written for a computer program to calculate aeroelastic structural loads including the effects of nonlinear aerodynamics is presented. The procedure used in the program for an iterative aeroelastic solution (PIAS) is to alternately execute two computer codes: one to calculate aerodynamic loads for a specific wing shape, and another to calculate the deflected shape caused by this loading. A significant advantage to the design of PIAS is that the initial aerodynamic module can be replaced with others. The leading edge vortex (LEV) program is used as the aerodynamic module in PIAS. This provides the capability to calculate aeroelastic loads, including the effects of a separation induced leading edge vortex. The finite element method available in ATLAS Integrated structural analysis and design system is used to determine the deflected wing shape for the applied aerodynamics and inertia loads. The data management capabilities in ATLAS are used by the execution control monitor (ECM) of PIAS to control the solution process.

Manro, M. E.↗
NASA NTRSDate not supplied

Metallic Vs Inflatable Primary Structure: A Comprehensive Trade for a Mars Transit Habitat

Large diameter inflatable habitat solutions are hypothesized to have an advantage over traditional metallic habitats of equal volume and functional requirements in terms of minimizing mass. A fair and comprehensive trade of metallic primary structure versus inflatable softgoods primary structure for a Mars Transit Habitat was conducted by The Boeing Company under the NASA Next Space Technologies for Exploration Partnerships-2 (NextSTEP-2)Appendix A contract in order to determine the minimum mass option from a system level. A Mars Transit Habitat is a major system mass driver because small increases in the mass can create large mass changes in the propulsive stage, adding complexity and cost to the mission. Three different vehicle configurations were traded using a fixed volume constraint and the same Ground Rules and Assumptions(GR&A)provided by NASA. The configurations were 1) 5.5 m diameter metallic habitat, 2) 7.0 m diameter metallic habitat, and 3) 7.63 m diameter inflatable habitat. In order to complete the trade, each configuration was analyzed and sized, but a system level approach had to be taken to ensure other aspects and subsystems besides the structure were captured. The primary functions (i.e. restraint layer, bladder, multilayer insulation [MLI], micro-meteoroid orbital debris [MMOD]) and strength advantages of softgoods are well understood, but there were other system level impacts that were discovered or addressed that are unique to softgoods. For the metallic structure, a modern and mass optimal material and manufacturing process was adopted to ensure the lightest weight options were evaluated. Two different aluminium lithium structures were evaluated, a longer length 5.5 m diameter and a shorter length 7 m diameter structure. The trade demonstrates that each configuration is feasible and close to the target dry mass for the Mars Transit Habitat Trans-Martian Injection burn. System level mass was the primary consideration, but since the three concepts were close in total mass, a clear winner did not arise. Secondary factors were evaluated such as architecture habitability (human factors), development considerations, on-orbit activation and outfitting, extensibility to other applications, and configuration flexibility. The aggregation of the lowest mass, most benefits, and fewest challenges resulted in the 5.5m diameter metallic configuration being the most favorable.

Matthew Ziglar↗
DOE OSTI2020

Ion redistributions at interfaces facilitate nucleation and growth of branched Ag 3 PO 4 polypods

Branched structures are of spectacular interest due to their improved light-harvesting, direct carrier transportation pathway, high surface area, and controllable electronic structures. Understanding their growth mechanisms and controlling factors enables the design of materials with improved functions. Interfaces of liquid-solid and air-liquid are known to change the chemical and physical properties of the liquid solution. However, their role in crystal growth, especially of branched structures, is seldom investigated. In this work we synthesized branched silver phosphate polypods in a thin layer of aqueous solution at room temperature taking advantage of the unique properties near the interfaces. The branched crystals nucleate and grow with a liquid thickness of 810 µm or below requiring the presence of both the gas-liquid and liquid-solid interfaces. The hydrophilicity of the solid substrate also facilitates nucleation and growth. Our results indicate that the synergism of long-range electric fields (ion distributions) at the interfaces promotes not only the nucleation and growth of silver phosphate but also the formation of branched structures. This work can be a reference for facilitating crystal nucleation and growth and controlling structures with specific morphologies, such as branched ones, by understanding and mimicking the properties at the interfaces.

36 MATERIALS SCIENCE↗