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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Extended isogeometric analysis of multi-material and multi-physics problems using hierarchical B-splines

Here, this paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate conformal meshes, this work uses an extended finite element method (XFEM) to discretize the governing equations on non-conforming, embedding meshes. A flexible approach to create truncated hierarchical B-splines discretizations is presented. This approach enables the refinement of each state variable field individually to meet field-specific accuracy requirements. To obtain an immersed geometry representation that is consistent across all hierarchically refined B-spline discretizations, the geometry is immersed into a single mesh, the XFEM background mesh, which is constructed from the union of all hierarchical B-spline meshes. An extraction operator is introduced to represent the truncated hierarchical B-spline bases in terms of Lagrange shape functions on the XFEM background mesh without loss of accuracy. The truncated hierarchical B-spline bases are enriched using a generalized Heaviside enrichment strategy to accommodate small geometric features and multi-material problems. The governing equations are augmented by a formulation of the face-oriented ghost stabilization enhanced for locally refined B-spline bases. We present examples for two- and three-dimensional linear elastic and thermo-elastic problems. The numerical results validate the accuracy of our framework. The results also demonstrate the applicability of the proposed framework to large, geometrically complex problems.

42 ENGINEERING↗
DOE OSTI2024

Quantifying the cooperative evolution of microphase segregation and nanostructural order in annealed polyurethanes of MDI-BDO-PTHF

Here, we quantify the relationship between microphase segregation and local structure development in thermoplastic polyurethanes. Samples were prepared with varying ratios of 4,40 -methylene diphenyl diisocyanate (MDI) and 1,4-butanediol (BDO) to polytetrahydrofuran (PTHF) and annealed at temperatures T a between RT–140 °C for 20 h each. Distinct populations of smaller and larger ordered domains are distinguished by pair distribution func tion analysis. The intermediate-range order of nanoscale hard domains in the paracrystalline state (form I) is directly extracted and characterized. The results suggest that form I of the MDI-BDO:PTHF system presents a conformational and packing order similar to the form III structure, typically obtained from stretching/annealing, but with limited spatial coherence of 3–7 nm. Heating above T g of the hard segments is necessary to achieve a substantial structural response from the annealing treatment. Increasing T a promotes purification of the soft phase via microphase segregation, coalescence of the hard blocks, and growth of paracrystalline phase, while a minority fraction of longer-range ordered domains left over from production remains relatively constant. We observe a composition-dependent decrease in the average nearest-neighbor dis tance that can be correlated with the greater number of C C, C N, and C O bonds with increased hard segment content. A non-linear deviation in the trend is observed to correlate with sample densification. The mechanical and thermal behavior of the samples is intimately tied to the segregation state.

processing-structure-properties↗
DOE OSTI2022

Adaptive workflow for simulation of RF heaters

Accurate RF (Radio Frequency) simulations of fusion systems like ITER require the definition of high-fidelity analysis geometries that include detailed antenna, reactor wall, and physics regions. Here, this paper will describe a workflow for the execution of adaptive high-performance simulations of RF fusion systems. In this workflow, the simulation input consists of a CAD model attributed with the needed analysis attributes. The analysis mesh is automatically generated and the analysis steps are executed using the time-harmonic Maxwell's equations solved using high-order Nédélec finite elements. A patch recovery-based error estimator is used to drive a conforming mesh adaptation procedure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Probing Molecular Packing of Amorphous Pharmaceutical Solids Using X-ray Atomic Pair Distribution Function and Solid-State NMR

The structural investigation of amorphous pharmaceuticals is of paramount importance in comprehending their physicochemical stability. However, it has remained a relatively underexplored realm primarily due to the limited availability of high-resolution analytical tools. Here in this study, we utilized the combined power of X-ray pair distribution functions (PDFs) and solid-state nuclear magnetic resonance (ssNMR) techniques to probe the molecular packing of amorphous posaconazole and its amorphous solid dispersion at the molecular level. Leveraging synchrotron X-ray PDF data and employing the empirical potential structure refinement (EPSR) methodology, we unraveled the existence of a rigid conformation and discerned short-range intermolecular C–F contacts within amorphous posaconazole. Encouragingly, our ssNMR 19 F– 13 C distance measurements offered corroborative evidence supporting these findings. Furthermore, employing principal component analysis on the X-ray PDF and ssNMR data sets enabled us to gain invaluable insights into the chemical nature of the intermolecular interactions governing the drug–polymer interplay. These outcomes not only furnish crucial structural insights facilitating the comprehension of the underlying mechanisms governing the physicochemical stability but also underscore the efficacy of synergistically harnessing X-ray PDF and ssNMR techniques, complemented by robust modeling strategies, to achieve a high-resolution exploration of amorphous structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The Signature C=C=O Stretch of Propenylketenes and Ketene Clusters [Book Chapter]

A combined experimental and theoretical approach has been used to examine the signature antisymmetric C=C=O stretch of prop-1-enylketene and prop-2-enylketene, as well as a series of ketene multimers and hydrates. Optimization and frequency calculations executed at the B3LYP/6-311G++(d,p) level of theory reveal four conformers of prop-1-enylketene and three conformers of prop-2-enylketene. These ketenes were generated via the pyrolysis of 3-pentenoic anhydride and 4-pentenoic anhydride, respectively, and isolated in low-temperature argon matrices prior to FTIR analysis. The resultant spectra display several bands consistent with B3LYP predictions. A similar computational and experimental survey of ketene multimers and hydrates, generated by the pyrolysis of acetic anhydride, has generated a list of frequencies for the antisymmetric C=C=O stretching mode. Furthermore, the results provide useful benchmarks for identification of propenylketenes in future experiments as well as insight for assigning other substituted ketenes in infrared spectra.

02 PETROLEUM↗
DOE OSTI2024

Unveiling the Multielectron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion

In this work, the chemical reduction of a hybrid pyracylene-hexa-peri-hexabenzocoronene (HPH) nanographene was investigated with different alkali metals (Na, K, Rb) to reveal its remarkable multielectron acceptor abilities. The UV–vis and 1 H NMR spectroscopy monitoring of the stepwise reduction reactions supports the existence of all intermediate reduction states up to the hexaanion for HPH. Tuning the experimental conditions enabled the synthesis of the HPH anions with gradually increasing reduction states (up to –5) isolated with different alkali metal ions as crystalline materials. The single-crystal X-ray diffraction structure analysis demonstrates that the highly negatively charged HPH anions (–4 and –5) exhibit a drastic geometry change from boat-shaped (observed in the neutral parent, mono- and dianions) to a chair conformation, which was proved to be fully reversible by NMR spectroscopy. DFT calculations show that this geometry change is induced by an enhanced interaction between the coordinated metal ions and negatively charged HPH core in the chair conformation.

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

Conformational space exploration of cryo-EM structures by variability refinement

Cryo-EM observation of biological samples enables visualization of sample heterogeneity, in the form of discrete states that are separable, or continuous heterogeneity as a result of local protein motion before flash freezing. Variability analysis of this continuous heterogeneity describes the variance between a particle stack and a volume, and results in a map series describing the various steps undertaken by the sample in the particle stack. While this observation is absolutely stunning, it is very hard to pinpoint structural details to elements of the maps. Here, in order to bridge the gap between observation and explanation, we designed a tool that refines an ensemble of structures into all the maps from variability analysis. Using this bundle of structures, it is easy to spot variable parts of the structure, as well as the parts that are not moving. Comparison with molecular dynamics simulations highlights the fact that the movements follow the same directions, albeit with different amplitudes. Ligand can also be investigated using this method. Variability refinement is available in the Phenix software suite, accessible under the program name phenix.varref.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Transonic airfoil flowfield analysis using Cartesian coordinates

A numerical technique for analyzing transonic airfoils is presented. The method employs the basic features of Jameson's iterative solution for the full potential equation, except that Cartesian coordinates are used rather than a grid which fits the airfoil, such as the conformal circle-plane or 'sheared parabolic' coordinates which were used previously. Comparison with previous results shows that it is not necessary to match the computational grid to the airfoil surface, and that accurate results can be obtained with a Cartesian grid for lifting supercritical airfoils.

Carlson, L. A.↗
NASA NTRS1999

Mechanosensitive channels in bacteria as membrane tension reporters

The purpose of this short review is to discuss recent data on the molecular structure and mechanism of gating of MscL, a mechanosensitive channel of large conductance from Escherichia coli. MscL is the first isolated molecule shown to convert mechanical stress of the membrane into a simple response, the opening of a large aqueous pore. The functional complex appears to be a stable homo-pentamer of 15-kDa subunits, the gating transitions in which are driven by stretch forces conveyed through the lipid bilayer. We have measured the open probability of MscL and the kinetics of transitions as a function of membrane tension. The parameters extracted from the single-channel current recordings and dose-response curves such as the energy difference between the closed, open, and intermediate conducting states, and the transition-related changes in protein dimensions suggest a large conformational rearrangement of the channel complex. The estimations show that in native conditions MscL openings could be driven primarily by forces of osmotic nature. The thermodynamic and spatial parameters reasonably correlate with the available data on the structure of a single MscL subunit and multimeric organization of the complex. Combined with the functional analysis of mutations, these data give grounds to hypotheses on the nature of the channel mechanosensitivity.

Review↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1979

Analysis of body form using biostereometrics

The general objective of the research was to provide the space and life sciences directorate with an improved biostereometric measurement capability. This objective was determined from the usefulness of stereophotogrametric techniques developed during the Apollo and Skylab Missions to measure body conformation, surface area, volume and relative density of astronauts. These noninvasive anthropometric measurements provided invaluable data concerning the physiological, biochemical and nutritional effects of the space environment upon the human body. The indirect nature of the technique has many advantages over other methods, and has a potential for many other applications. The stereophotographs contain an enormous amount of data which can be later reexamined should the need arise.

Source record↗
DOE OSTI2022

On the hot surface ignition of a wall-stagnating spray flame

The ignition of fuel sprays due to interaction with hot surfaces is an important phenomenon in the safety analysis of many engineering systems. We perform a parametric study of the hot surface ignition (HSI) of a fuel spray approaching a heated surface caused by the accidental leakage of a fuel line. Here, to this end, we employ a one-dimensional Eulerian-Eulerian formulation with a non-equilibrium evaporation model and a realistic chemical mechanism to describe $n$-dodecane fuel chemistry. We first describe and analyze the phenomenology of the unsteady processes leading to ignition using non-dimensionalized quantities. Through consideration of the temporal development of the most reactive mixture, we demonstrate that ignition occurs at a fuel-lean composition in a premixed region near the hot surface. Using non-dimensional parameters identified from the governing equations, we perform a parametric study of the time, location and local mixture composition at ignition and determine the ignition limits. We then identify the most important parametric sensitivities for physical analysis using a data-driven classification method. Our analysis demonstrates a contraction of the ignition limits with increased Stokes number and a regime of parametric insensitivity of igniting mixture composition. We also show that at high Damköhler numbers, the ignition location conforms to the parametric behavior of the thermal boundary layer, whereas at low Damköhler numbers approaching the ignition limit it reaches a near-unity value of the quenching Peclet number. We then compare the demonstrated parametric dependencies to the results of the quasi-steady asymptotic ignition literature, showing that our results are consistent with those obtained analytically within the limitations imposed by the simplified formulation of the latter.

42 ENGINEERING↗
DOE OSTI2021

Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond

Binary halide–water complexes X – (H 2 O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X – (H 2 O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a C 2v -symmetric saddle point, with a tunneling barrier height that is <2 kcal/mol except in the case of F – (H 2 O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (<2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X – (H 2 O) and provides a driving force for the formation of quasi-linear X··· H–O hydrogen bonds. Here, charge-transfer energies correlate well with measured O–H vibrational redshifts for the halide–water complexes and also for OH – (H 2 O) and NO 2 – (H 2 O), providing some indication of a general mechanism.

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

A pyridoxal 5'-phosphate-dependent Mannich cyclase

Pyridoxal 5'-phosphate (PLP)-dependent enzymes catalyse a diverse range of chemical transformations. Despite their extraordinary functional diversity, no PLP-dependent enzyme is known to catalyse Mannich-type reactions, an important carbon–carbon bond-forming reaction in synthetic organic chemistry. Here we report the discovery of a biosynthetic enzyme LolT, a PLP-dependent enzyme catalysing a stereoselective intramolecular Mannich reaction to construct the pyrrolizidine core scaffold in loline alkaloids. Importantly, its versatile catalytic activity is harnessed for stereoselective synthesis of a variety of conformationally constrained α,α-disubstituted α-amino acids, which bear vicinal quaternary–tertiary stereocentres and various aza(bi)cyclic backbones, such as indolizidine, quinolizidine, pyrrolidine and piperidine. Furthermore, crystallographic and mutagenesis analysis and computational studies together provided mechanistic insights and structural basis for understanding LolT’s catalytic activity and stereoselectivity. As a whole, this work expands the biocatalytic repertoire of carbon–carbon bond-forming enzymes and increases our knowledge of the catalytic versatility of PLP-dependent enzymes.

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

Multipole-based Cable Braid Magnetic Penetration Model for Conducting Wires

In this report, we investigate the effects of conductor losses in a multipole-based cable braid magnetic penetration model. Our multipole model uses a mesh of the actual cable geometry, which enables us to model more complicated structures. After summarizing the first principles model formulation, we consider a one-dimensional array of wires, for which an analytical solution is known in the lossless case. We extend this solution to the lossy case by using a complex-valued radius. We also model this structure analytically using a conformal-mapping solution. We then compare both the self-impedance and the transfer impedance results from our first principles cable braid electromagnetic penetration model to those obtained using the analytical solutions. An analysis for various frequencies (and skin depths) usually encountered in cable modeling is reported. These results are found in good agreement up to a radius to half spacing ratio of about 0.7, demonstrating a robustness needed for many commercial and non-commercial cables.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Wire Arc Additive Manufacturing of Lightweight High Pressure Die Casting Tooling

Oak Ridge National Laboratory (ORNL) and Mercury Marine partnered to develop and test methods for additively manufactured tooling for aluminum die casting applications under CRADA agreement NFE-20-08193. Tooling is the largest capital expense for high production casting projects. The lead time for tooling is often measured in months with a typical project taking 9-12 months to realize Production Part Approval Process (PPAP) ready die cast samples. This project demonstrated the technical viability of rapidly produced steel components for high pressure die casting tooling via Wire Arc Additive Manufacturing (WAAM). A 410 stainless steel tool was redesigned and optimized with conformal cooling channels and additively manufactured. The finished tool was tested and used to produce over 4000 parts, which well surpassed expectations. A secondary objective was to evaluate the durability of multi-material additively manufactured (AM) components with conformal cooling. A large multi-material tool (H13 and 410SSNiMo) was manufactured using the same methods showing potential reductions in used material and cost. However, the H13 section sustained material cracking. Further analysis showed that the potential cause was the CTE mismatch of the two materials at higher temperatures. It is also suggested that the material mix can be used if the steel processing temperature does not exceed 600 ̊C.This project has shown high potential for using the WAAM technology for creating AM parts for aluminum dies casting. However, the multi-material approach requires extended study and tests.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Wire Arc Additive Manufacturing of Lightweight High Pressure Die Casting Tooling

Oak Ridge National Laboratory (ORNL) and Mercury Marine partnered to develop and test methods for additively manufactured tooling for aluminum die casting applications under CRADA agreement NFE- 20-08193. Tooling is the largest capital expense for high production casting projects. The lead time for tooling is often measured in months with a typical project taking 9-12 months to realize Production Part Approval Process (PPAP) ready die cast samples. This project demonstrated the technical viability of rapidly produced steel components for high pressure die casting tooling via Wire Arc Additive Manufacturing (WAAM). A 410 stainless steel tool was redesigned and optimized with conformal cooling channels and additively manufactured. The finished tool was tested and used to produce over 4000 parts, which well surpassed expectations. A secondary objective was to evaluate the durability of multi-material additively manufactured (AM) components with conformal cooling. A large multi-material tool (H13 and 410SSNiMo) was manufactured using the same methods showing potential reductions in used material and cost. However, the H13 section sustained material cracking. Further analysis showed that the potential cause was the CTE mismatch of the two materials at higher temperatures. It is also suggested that the material mix can be used if the steel processing temperature does not exceed 600 ˚C. This project has shown high potential for using the WAAM technology for creating AM parts for aluminum dies casting. However, the multi-material approach requires extended study and tests.

36 MATERIALS SCIENCE↗