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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Crystallization of ApoA1 and ApoE4 Nanolipoprotein Particles and Initial XFEL-Based Structural Studies

Nanolipoprotein particles (NLPs), also called “nanodiscs”, are discoidal particles with a patch of lipid bilayer corralled by apolipoproteins. NLPs have long been of interest due to both their utility as membrane-model systems into which membrane proteins can be inserted and solubilized and their physiological role in lipid and cholesterol transport via high-density lipoprotein (HDL) and low-density lipoprotein (LDL) maturation, which are important for human health. Serial femtosecond crystallography (SFX) at X-ray free electron lasers (XFELs) is a powerful approach for structural biology of membrane proteins, which are traditionally difficult to crystallize as large single crystals capable of producing high-quality diffraction suitable for structure determination. To facilitate understanding of the specific role of two apolipoprotein/lipid complexes, ApoA1 and ApoE4, in lipid binding and HDL/LDL particle maturation dynamics, and to develop new SFX methods involving NLP membrane protein encapsulation, we have prepared and crystallized homogeneous populations of ApoA1 and ApoE4 NLPs. Crystallization of empty NLPs yields semi-ordered objects that appear crystalline and give highly anisotropic and diffuse X-ray diffraction, similar to fiber diffraction. Several unit cell parameters were approximately determined for both NLPs from these measurements. Thus, low-background, sample conservative methods of delivery are critical. Here we implemented a fixed target sample delivery scheme utilizing the Roadrunner fast-scanning system and ultra-thin polymer/graphene support films, providing a low-volume, low-background approach to membrane protein SFX. This study represents initial steps in obtaining structural information for ApoA1 and ApoE4 NLPs and developing this system as a supporting scaffold for future structural studies of membrane proteins crystalized in a native lipid environment.

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

Multi-fidelity Uncertainty Quantification for Homogenization Problems in Structure-Property Relationships from Crystal Plasticity Finite Elements

Crystal plasticity finite element method (CPFEM) has been an integrated computational materials engineering (ICME) workhorse to study materials behaviors and structure-property relationships for the last few decades. These relations are mappings from the microstructure space to the materials properties space. Due to the stochastic and random nature of microstructures, there is always some uncertainty associated with materials properties, for example, in homogenized stress-strain curves. For critical applications with strong reliability needs, it is often desirable to quantify the microstructure-induced uncertainty in the context of structure-property relationships. However, this uncertainty quantification (UQ) problem often incurs a large computational cost because many statistically equivalent representative volume elements (SERVEs) are needed. In this article, we apply a multi-level Monte Carlo (MLMC) method to CPFEM to study the uncertainty in stress-strain curves, given an ensemble of SERVEs at multiple mesh resolutions. By using the information at coarse meshes, we show that it is possible to approximate the response at fine meshes with a much reduced computational cost. We focus on problems where the model output is multi-dimensional, which requires us to track multiple quantities of interest (QoIs) at the same time. In conclusion, our numerical results show that MLMC can accelerate UQ tasks around 2.23x, compared to the classical Monte Carlo (MC) method, which is widely known as ensemble average in the CPFEM literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sparse-grid discontinuous Galerkin methods for the Vlasov–Poisson–Lenard–Bernstein model

Sparse-grid methods have recently gained interest in reducing the computational cost of solving high-dimensional kinetic equations. In this paper, we construct adaptive and hybrid sparse-grid methods for the Vlasov–Poisson–Lenard–Bernstein (VPLB) model. This model has applications to plasma physics and is simulated in two reduced geometries: a 0x3v space homogeneous geometry and a 1x3v slab geometry. Here we use the discontinuous Galerkin (DG) method as a base discretization due to its high-order accuracy and ability to preserve important structural properties of partial differential equations. We utilize a multiwavelet basis expansion to determine the sparse-grid basis and the adaptive mesh criteria. We analyze the proposed sparse-grid methods on a suite of three test problems by computing the savings afforded by sparse-grids in comparison to standard solutions of the DG method. The results are obtained using the adaptive sparse-grid discretization library ASGarD.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

Kepler Stellar Properties Catalog Update for Q1-Q17 DR25 Transit Search

Huber et al. (2014) presented revised stellar properties for 196,468 Kepler targets, which were used for the Q1-Q16 TPSDV planet search (Tenenbaum et al. 2014). The catalog was based on atmospheric properties (i.e., temperature (Teff), surface gravity (log(g)), and metallicity ([FeH])) published in the literature using a variety of methods (e.g., asteroseismology, spectroscopy, exoplanet transits, photometry), which were then homogeneously fitted to a grid of Dartmouth (DSEP) isochrones (Dotter et al. 2008). The catalog was updated in early 2015 for the Q1-Q17 Data Release (DR) 24 transit search (Seader et al. 2015) based on the latest classifications of Kepler targets in the literature at that time. The methodology followed Huber et al. (2014). Here we provide updated stellar properties of 197,096 Kepler targets. Like the previous catalog, this update is based on atmospheric properties that were either published in the literature or provided by the Kepler community follow-up program (CFOP). The input values again come from different methods: asteroseismology, spectroscopy, flicker, and photometry. This catalog update was developed to support the SOC 9.3 TPSDV planet search (Twicken et al. 2016), which is expected to be the final search and data release by the Kepler project.In this document, we describe the method and the inputs that were used to build the catalog. The methodology follows Huber et al. (2014) with a few improvements as described in Section 2.

DR25↗
DOE OSTI2021

On the numerical accuracy in finite-volume methods to accurately capture turbulence in compressible flows

The goal of the present article is to understand the impact of numerical schemes for the reconstruction of data at cell faces in finite-volume methods, and to assess their interaction with the quadrature rule used to compute the average over the cell volume. Here, third-, fifth- and seventh-order WENO-Z schemes are investigated. On a problem with a smooth solution, the theoretical order of convergence rate for each method is retrieved, and changing the order of the reconstruction at cell faces does not impact the results, whereas for a shock-driven problem all the methods collapse to first-order. Here, study of the decay of compressible homogeneous isotropic turbulence reveals that using a high-order quadrature rule to compute the average over a finite-volume cell does not improve the spectral accuracy and that all methods present a second-order convergence rate. However the choice of the numerical method to reconstruct data at cell faces is found to be critical to correctly capture turbulent spectra. In the context of simulations with finite-volume methods of practical flows encountered in engineering applications, it becomes apparent that an efficient strategy is to perform the average integration with a low-order quadrature rule on a fine mesh resolution, whereas high-order schemes should be used to reconstruct data at cell faces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Asymmetry underlies stability in power grids

Abstract Behavioral homogeneity is often critical for the functioning of network systems of interacting entities. In power grids, whose stable operation requires generator frequencies to be synchronized—and thus homogeneous—across the network, previous work suggests that the stability of synchronous states can be improved by making the generators homogeneous. Here, we show that a substantial additional improvement is possible by instead making the generators suitably heterogeneous. We develop a general method for attributing this counterintuitive effect to converse symmetry breaking , a recently established phenomenon in which the system must be asymmetric to maintain a stable symmetric state. These findings constitute the first demonstration of converse symmetry breaking in real-world systems, and our method promises to enable identification of this phenomenon in other networks whose functions rely on behavioral homogeneity.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Zr‐Porphyrin Metal–Organic Framework as nanoreactor for boosting the formation of hydrogen clathrates

Abstract We report the first experimental evidence for rapid formation of hydrogen clathrates under mild pressure and temperature conditions within the cavities of a zirconium‐metalloporphyrin framework, specifically PCN‐222. PCN‐222 has been selected for its 1D mesoporous channels, high water‐stability, and proper hydrophilic behavior. Firstly, we optimize a microwave (MW)‐assisted method for the synthesis of nanosized PCN‐222 particles with precise structure control (exceptional homogeneity in morphology and crystalline phase purity), taking advantage of MW in terms of rapid/homogeneous heating, time and energy savings, as well as potential scalability of the synthetic method. Second, we explore the relevance of the large mesoporous 1D open channels within the PCN‐222 to promote the nucleation and growth of confined hydrogen clathrates. Experimental results show that PCN‐222 drives the nucleation process at a lower pressure than the bulk system (1.35 kbar vs 2 kbar), with fast kinetics (minutes), using pure water, and with a nearly complete water‐to‐hydrate conversion. Unfortunately, PCN‐222 cannot withstand these high pressures, which lead to a significant alteration of the mesoporous structure while the microporous network remains mainly unchanged.

Carrillo‐Carrión, Carolina↗
DOE OSTI2024

Zr‐Porphyrin Metal–Organic Framework as nanoreactor for boosting the formation of hydrogen clathrates

Abstract We report the first experimental evidence for rapid formation of hydrogen clathrates under mild pressure and temperature conditions within the cavities of a zirconium‐metalloporphyrin framework, specifically PCN‐222. PCN‐222 has been selected for its 1D mesoporous channels, high water‐stability, and proper hydrophilic behavior. Firstly, we optimize a microwave (MW)‐assisted method for the synthesis of nanosized PCN‐222 particles with precise structure control (exceptional homogeneity in morphology and crystalline phase purity), taking advantage of MW in terms of rapid/homogeneous heating, time and energy savings, as well as potential scalability of the synthetic method. Second, we explore the relevance of the large mesoporous 1D open channels within the PCN‐222 to promote the nucleation and growth of confined hydrogen clathrates. Experimental results show that PCN‐222 drives the nucleation process at a lower pressure than the bulk system (1.35 kbar vs 2 kbar), with fast kinetics (minutes), using pure water, and with a nearly complete water‐to‐hydrate conversion. Unfortunately, PCN‐222 cannot withstand these high pressures, which lead to a significant alteration of the mesoporous structure while the microporous network remains mainly unchanged.

Carrillo‐Carrión, Carolina↗
NASA NTRS1992

Transient liquid phase diffusion bonding of Udimet 720 for Stirling power converter applications

Udimet 720 has been selected for use on Stirling power converters for space applications. Because Udimet 720 is generally considered susceptible to strain age cracking if traditional fusion welding is used, other joining methods are being considered. A process for transient liquid phase diffusion bonding of Udimet 720 has been theoretically developed in an effort to eliminate the strain age crack concern. This development has taken into account such variables as final grain size, joint homogenization, joint efficiency related to bonding aid material, bonding aid material application method, and thermal cycle.

Mittendorf, Donald L.↗
NASA NTRS1980

Application of the method of discrete ordinates to the solution of the transport equation in the case of an inhomogeneous planetary atmosphere

A version of the method of discrete ordinate (MDO) which can be used for an optically thick inhomogeneous atmosphere was developed. The MDO may be implemented as an algorithm simpler than those proposed earlier. The algorithm is the same for each azimuth dependent component of intensity. The MDO can determine the scattered radiation field over its entire length along the vertical. It is shown the MDO, when used for homogeneous atmospheres is in agreement with the results obtained by other methods.

Zasova, L. V.↗
NASA NTRS2010

Evolving Material Porosity on an Additive Manufacturing Simulation with the Generalized Method of Cells

The effect of material porosity on final part distortion and residual stresses in a selective laser sintering manufacturing simulation is presented here. A time-dependent thermomechanical model is used with the open-source FEA software CalculiX. Effective homogenized material properties for Inconel 625 are precomputed using NASA’s Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC). The evolving porosity of the material is estimated with each pass of the laser beam during simulation runtime. A comparison with a homogenous model and the evolving model shows that the evolving porous model predicts larger distortions with greater residual stresses.

Silva, Luis F.↗
DOE OSTI2021

Porting hypre to heterogeneous computer architectures: Strategies and experiences

We report that linear systems are occurring in many applications, and solving them can take a large amount of the total simulation time. The high performance library hypre provides a variety of interfaces and linear solvers, including various multigrid methods, that have achieved good scalability on a variety of homogeneous parallel computer architectures. Heterogeneous architectures with nodes that have both CPUs and accelerators provide new challenges, since they require more fine-grained parallelism and reduced data movement between different memories on a single node as well as across nodes. We will discuss our experiences and strategies to port hypre to heterogeneous computers with accelerators, including the design of a new memory model, the use of abstractions, the BoxLoop macros in the structured and semi-structured interfaces, and the restructuring of algebraic multigrid (AMG) into modular components. We present numerical experiments comparing CPU and GPU performance for several test problems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

Rapid Solid-State Metathesis Routes to Nanostructured Silicon-Germainum

Methods for producing nanostructured silicon and silicon-germanium via solid state metathesis (SSM). The method of forming nanostructured silicon comprises the steps of combining a stoichiometric mixture of silicon tetraiodide (SiI4) and an alkaline earth metal silicide into a homogeneous powder, and initating the reaction between the silicon tetraiodide (SiI4) with the alkaline earth metal silicide. The method of forming nanostructured silicon-germanium comprises the steps of combining a stoichiometric mixture of silicon tetraiodide (SiI4) and a germanium based precursor into a homogeneous powder, and initiating the reaction between the silicon tetraiodide (SiI4) with the germanium based precursors.

Kaner, Richard B.↗
DOE OSTI2023

Synthesis and Post-Processing of Chemically Homogeneous Nanothreads from 2,5-Furandicarboxylic Acid

Compared with conventional, solution-phase approaches, solid-state reaction methods can provide unique access to novel synthetic targets. Nanothreads—one-dimensional diamondoid polymers formed through the compression of small molecules—represent a new class of materials produced via solid-state reactions, however, the formation of chemically homogeneous products with targeted functionalization represents a persistent challenge. Through careful consideration of molecular precursor stacking geometry and functionalization, we report here the scalable synthesis of chemically homogeneous, functionalized nanothreads through the solid-state polymerization of 2,5-furandicarboxylic acid. The resulting product possesses high-density, pendant carboxyl functionalization along both sides of the backbone, enabling new opportunities for the post-synthetic processing and chemical modification of nanothread materials applicable to a broad range of potential applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Simplification of the purification of heat stable recombinant low molecular weight proteins and peptides from GST-fusion products

The synthesis and purification of peptides of importance in the fields of research and medicine continue to be a challenging task. Chemical synthesis of oligopeptides, especially those greater than 25 amino acids, is cost prohibitive. On the other hand, several bottlenecks exist in the production of recombinant short peptides in heterologous expression hosts such as Escherichia coli (E. coli). In this paper, a rapid, cost-effective, and reliable method for the production and singlestep-purification of peptides and small proteins was developed. Five peptides and small proteins were overexpressed in E. coli as GST-fusion products in high yields. The recombinant peptides or proteins were successfully purified after enzymatic cleavage with selective heat-induced precipitation of the GST-affinity tag. Qualitative and quantitative analysis using SDS-PAGE and mass spectrometric methods suggest that the recombinant peptides/ proteins were purified to >95% homogeneity. Results of biophysical experiments, including multi-dimensional NMR spectroscopy, show that the purified proteins/ peptides retain their native conformation. Isothermal titration calorimetry studies indicate no significant change in the binding affinity of the heattreated purified product to their interacting partner(s) compared to the recombinant peptides purified by conventional chromatographic procedures without subjecting to heat treatment. In our opinion, the results reported render the purification of recombinant proteins/ peptides of biomedical relevance using our proposed method easy and reliable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Systematic KMTNet Planetary Anomaly Search. I. OGLE-2019-BLG-1053Lb, a BuriedTerrestrial Planet

In order to exhume the buried signatures of “missing planetary caustics” in Korea Microlensing Telescope Network (KMTNet) data, we conducted a systematic anomaly search of the residuals from point-source point-lens fits, based on a modified version of the KMTNet Event Finder algorithm. This search revealed the lowest-mass-ratio planetary caustic to date in the microlensing event OGLE-2019-BLG-1053, for which the planetary signal had not been noticed before. The planetary system has a planet–host mass ratio ofq= (1.25±0.13) × 10−5. A Bayesian analysis yielded estimates of the mass of the host star, Mhost =-0.61+0.29 -0.24 Mo, the mass of its planet, Mplanet =-2.48 +1.19 -0.98 Mo, the projected planet – host separation, a^= 3.4 +0.5/-0.5 au, and the lens distance, DL =-6.8 +0.6 -0.90kpc.The discovery of this very-low-mass-ratio planet illustrates the utility of our method and opens a new window for a large and homogeneous sample to study the microlensing planet–host mass ratio function down to q∼ 10−5.

Exoplanet detection methods↗
DOE OSTI2022

Comparison of spherical harmonics method and discrete ordinates method for radiative transfer in a turbulent jet flame

Here, in this study, we systematically compared the accuracy and computational cost of two popular solution methods for the radiative transfer equation (RTE): the spherical harmonics method (P N ) and the discrete ordinates method (DOM). We first investigated convergence characteristics of different orders of P N and DOM in a series of 1D homogeneous configurations with varying optical thicknesses. Both solvers perform better for optically thicker cases. The accuracy of P N methods increases with its order, , but the gain in accuracy reduces with the increase in , i.e., improvement of P 7 over P 5 is less than that of P 3 over P 1 . This decreasing trend becomes more prominent as the optical thickness decreases. On the other hand, DOM’s accuracy increases almost linearly with the increase in the number of ordinates (or polar angles in this study) in all cases. While comparing the directional profile of radiative intensity, both solvers perform better when the radiative intensity is more isotropic. These solvers were then connected with a full spectrum k-distribution (FSK) spectral model and used to perform radiation-coupled simulations of a turbulent jet flame in an axi-symmetric cylindrical domain. Results obtained from P 1 to P 7 approximations for P N , and 2 x 4, 4 x 4, 4 x 8, 8 x 8 finite angles for DOM are compared with that from an optically thin model, and a reference solution from line-by-line (LBL) photon Monte Carlo (PMC) method. The choice of radiation solver shows a noticeable impact on the temperature distribution of the flame. The P N solvers lead to slightly higher radiant fractions and the DOM solvers lead to slightly lower radiant fractions than the PMC benchmark solution. Finally, the computational costs of each of these solvers are also reported and an intermittent evaluation / time blending scheme to improve the computational efficiency of radiation solvers in radiation-coupled simulations are also demonstrated.

42 ENGINEERING↗