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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗
DOE OSTI2022

MEP pathway products allosterically promote monomerization of deoxy-D-xylulose-5-phosphate synthase to feedback-regulate their supply

Isoprenoids are a very large and diverse family of metabolites required by all living organisms. All isoprenoids derive from the double-bond isomers isopentenyl diphosphate (IPP) and dimethylallyl diphosphate (DMAPP), which are produced by the methylerythritol 4-phosphate (MEP) pathway in bacteria and plant plastids. It has been reported that IPP and DMAPP feedback-regulate the activity of deoxyxylulose 5-phosphate synthase (DXS), a dimeric enzyme that catalyzes the main flux-controlling step of the MEP pathway. Here we provide experimental insights into the underlying mechanism. Isothermal titration calorimetry and dynamic light scattering approaches showed that IPP and DMAPP can allosterically bind to DXS in vitro, causing a size shift. In silico ligand binding site analysis and docking calculations identified a potential allosteric site in the contact region between the two monomers of the active DXS dimer. Modulation of IPP and DMAPP contents in vivo followed by immunoblot analyses confirmed that high IPP/DMAPP levels resulted in monomerization and eventual aggregation of the enzyme in bacterial and plant cells. Loss of the enzymatically active dimeric conformation allows a fast and reversible reduction of DXS activity in response to a sudden increase or decrease in IPP/DMAPP supply, whereas aggregation and subsequent removal of monomers that would otherwise be available for dimerization appears to be a more drastic response in the case of persistent IPP/DMAPP overabundance (e.g., by a blockage in their conversion to downstream isoprenoids). Our results represent an important step toward understanding the regulation of the MEP pathway and rational design of biotechnological endeavors aimed at increasing isoprenoid contents in microbial and plant systems.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

Conformational properties, torsional potential, and vibrational force field for methacryloyl fluoride - An ab initio investigation

The structure, torsional potentials, vibrational spectra, and harmonic force fields for s-cis and s-trans isomers of methacryloyl fluoride are examined to understand the conformational properties of the molecules and their relationship to macroscopic polymer properties. The structure is found to be in good agreement with experiment. It is shown by calculations that the energy difference between the cis and the transisomers is less than 1 kcal/mol at both the split valence and the split valence polarized levels, with the trans form favored. Analysis of the torsional potentials indicates that a rigid rotor model provides a reasonable description of the motion of the COF group in the molecule. The torsional barrier to interconvert the s-trans to the s-cis form is found to be 7.0 kcal/mol. A fit of the data to a three-term Fourier series shows that it is possible to reproduce the experimentally derived barrier, even though a direct determination indicates that the barrier is higher.

Laskowski, B. C.↗
NASA NTRSDate not supplied

Next Generation Thermal Protection System for Outer Planet Probes and Orbiter

Saturn Probe and Ice Giant Orbiter along with in-situ Probe Missions continue to be very high priority mis-sions. A result of the advocacy by OPAG and other Analysis Groups, the 3D Woven, Dual-Layer HEEET thermal protection system, mature at TRL 6, has closed the TPS gap for extreme environment missions. A mid density follow on to DL HEEET, developed to meet earth entry requirements, is a Single Layer vari-ant of the 3D woven TPS, which provides a mass effi-cient single layer 3D Mid-Density TPS (3MDCP) that has been baselined as the heatshield for MSR EEV. Continued development of 3MDCP will elevate it to TRL 6 by 2025. Conformal-PICA (C-PICA) devel-opment was pursued to establish a more efficient and robust alternate to PICA, and it is at TRL 4+. Our rationale for the next generation of TPS de-velopment is based on the on the missions needs of the next decade Outer Planet missions that are unique and more demanding than any other destinations. Taking advantage of the recent planned development of sev-eral materials, the next generation of TPS offers a much more mass efficient option for small, medium, and large class Outer Planet missions. Saturn Probes: While mission designers are gen-erally interested in shallow entry to maintain the g-load during entry around 50g, the heat-load for shallow entry can range between (100 kJ/cm2 – 300 kJ/cm2), two orders of magnitude higher than Venus or Sample Return missions. TPS must not only offer protection but must be mass efficient to perform reasonable sci-ence. TPS mass can quickly become 50% or more of the mass of the entire entry system. Recent analysis performed shows Saturn Probe missions could signifi-cantly benefit from the single layer HEEET (SL-HEEET/3MDCP). A DL-HEEET based heatshield mass could be ~ (40% -50%), SL-HEEET can provide additional (30% - 50%) mass savings. At the same time, C-PICA can provide (30% - 50%) mass savings on the backshell. The combined mass savings can be significant enough to carry an additional probe, if de-sired. Ice Giant Aerocapture Missions: Aerocapture mission architectures can provide significant ad-vantage over traditional propulsive insertion missions in multiple ways. 1) Reduced trip time ~ (4- 6) years (30% -40%), 2) Enables placing the orbiter, probe, and lander, all together and 3) Allows for greater science mass (probes and landers) due to mass efficiency. The delivery of a probe from orbit makes it easier and eliminates mission design constraints by HEEET for direct entry [4] of probes and allows for more targeted in-situ science once the Orbiter is able to collect data. In the past 20 years, progress made in GN&C for lift-guided entry missions (MSL, Orion EFT1, Mars 2020) and the expertise in blunt body aerodynamics at large scale (~ 5m) has led the EDL community to conclude that aerocapture is a “go do” engineering activity. An aerocapture mission that will deplete the excess energy of a fast arrival mission will require a mass efficient TPS that can handle extreme heat-load, ~ (100 kJ/cm2 – 500 kJ/cm2). Hence TPS, feasibility as well as mass efficiency requires assessment. Utilizing the recent developments, a comprehensive, bounding analysis was done to establish the potential for SOA (HEEET) system as well as emerging new TPS such as SL-HEEET and C-PICA. In this proposed poster, we will outline the process by which we establish bounding aerocapture trajecto-ries for hyperbolic excess velocities ranging from 27 km/s to 35 km/s, for low L/D (~ 0.4) configurations and determine conservative/bounding estimate of aer-othermal environment by using a combination of CFD simulations and stagnation point heating estimates [7]. This engineering approach allows us to assess the TPS need vs. TPS capability and determine the applicability of existing TPS. Once an applicable suite of TPS is determined, the TPS thickness and mass are comput-ed. We show that the TPS mass fraction can be as low as 5% to as high as 20%, depending on the use of ad-vanced TPS, while HEEET is sufficient but will require 50% of the entry mass.

E Venkatapathy↗
DOE OSTI2023

Self-inhibited State of Venezuelan Equine Encephalitis Virus (VEEV) nsP2 Cysteine Protease: A Crystallographic and Molecular Dynamics Analysis

The Venezuelan equine encephalitis virus (VEEV) belongs to the Togaviridae family and is pathogenic to both humans and equines. The VEEV non-structural protein 2 (nsP2) is a cysteine protease (nsP2pro) that processes the polyprotein and thus it is a drug target for inhibitor discovery. The atomic structure of the VEEV nsP2 catalytic domain was previously characterized by both X-ray crystallography and computational studies. A modified nsP2pro harboring a N475A mutation in the N terminus was observed to exhibit an unexpected conformation: the N-terminal residues bind to the active site, mimicking binding of a substrate. The large conformational change of the N terminus was assumed to be induced by the N475A mutation, as N475 has an important role in stabilization of the N terminus and the active site. This conformation was first observed in the N475A mutant, but we also found it while determining a crystal structure of the catalytically active nsP2pro containing the wild-type N475 active site residue and K741A/K767A surface entropy reduction mutations. This suggests that the N475A mutation is not a prerequisite for self-inhibition. Here, we describe a high resolution (1.46 Å) crystal structure of a truncated nsP2pro (residues 463–785, K741A/K767A) and analyze the structure further by molecular dynamics to study the active and self-inhibited conformations of nsP2pro and its N475A mutant. A comparison of the different conformations of the N-terminal residues sheds a light on the interactions that play an important role in the stabilization of the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

A mechanistic understanding of metal–organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simulations, we observe that the choice of solvent (water and N,N-dimethylformamide), the introduction of ions (Na+ and F–) and the relative populations of MIL-101(Cr) half-secondary building unit (half-SBU) isomers have a strong influence on the cluster formation process. Additionally, the shape, size, nucleation and growth rates, crystallinity, and short and long-range order largely vary depending on the synthesis conditions. We evaluate these properties as they naturally emerge when interpreting the self-assembly of MOF nuclei as the time evolution of an undirected graph. Solution-induced conformational complexity and ionic concentration have a dramatic effect on the morphology of clusters emerging during assembly. While pure solvents lead to the rapid formation of a small number of large clusters, the presence of ions in aqueous solutions results in smaller clusters and slower nucleation. This diversity is captured by the key features of the graph representation. Principle component analysis on graph properties reveals that only a small number of molecular descriptors is needed to deconvolute MOF self-assembly. Furthermore, descriptors such as the average coordination number between half-SBUs and fractal dimension are of particular interest as they can be can be followed experimentally by techniques like by time-resolved spectroscopy. Ultimately, graph theory emerges as an approach that can be used to understand complex processes revealing molecular descriptors accessible by both simulation and experiment.

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

Building Life-Cycle Analysis with the GREET Building Module: Methodology, Data, and Case Studies

To holistically address building sustainability, Argonne National Laboratory has expanded its Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET) life-cycle model with a new GREET Building Module. This report documents life-cycle analysis (LCA) methodology and foreground data that Argonne National Laboratory compiles and develops to address embodied greenhouse gas (GHG) emissions and energy impacts of a wide range of envelope and structural building materials for new construction and retrofits. The methodology and data form the backbone of the GREET Building Module. This research effort focuses on developing consistent LCA methodology that conforms to building LCA standards such as the EN 15978 to address embodied GHG emissions and energy impacts of building materials/technologies. We document detailed foreground data for selected building materials and building components that are common for building construction. To test the LCA methodology and the GREET Building Module, this report includes case studies of insulation materials and wall panels for residential building retrofit. We have developed a separate document as a User Guide for understanding and applying the GREET Building Module to conduct detailed, process-level LCA of embodied carbon and energy impacts of emerging building materials and technology solutions that of interest to the Building Technologies Office (BTO) of the US Department of Energy, researchers, and industry stakeholders.

42 ENGINEERING↗
NASA NTRS1991

Structural evaluation of curved stiffened composite panels fabricated using a THERM-Xsm process

The use of composites in aircraft structures is often limited by material and manufacturing costs which, for some designs and applications, are prohibitively high. To increase the frequency of application of composites in primary airframe components alternative manufacturing processes are sought that reduce cost and/or enhance structural efficiency. One alternative process involves the use of THERM-Xsm as the pressure transfer medium during autoclave curing. THERM-Xsm, a silicon-based flow able polymer which behaves like a liquid under autoclave presssure, transmits quasi-hydrostatic pressure to all contacting surfaces of the part to be cured. Once the autoclave pressure is relieved, THERM-Xsm reverts back to the powdery solid state and can be reused many times. The THERM-Xsm process to be evaluated is depicted and consists of (1) enclosing the tool and part to be cured by a set of frames that create a box, (2) pouring THERM-Xsm powder onto the part and filling the box, and (3) placing a vacuum bag over the box assembly. In this program, a separating non-porous film (Teflon) was placed between the part to be cured and THERM-Xsm powder to avoid any contamination. The use of THERM-Xsm has two significant advantages over conventional manufacturing procedures. First, it eliminates complicated hard tooling since it guarantees uniform pressure transfer and thus, good compaction at complex structural details (such as frame-stiffener intersections and corners). Second, it greatly simplifies vacuum bagging, since once the part to be cured is covered by THERM-Xsm powder, the vacuum bag need only conform to a relatively flat shape reducing significantly the number of pleats required. A program is on-going at Sikorsky Aircraft to evaluate the structural performance of complex composite fuselage structures made with this THERM-Xsm process and to quantify the impact of THERM-Xsm on manufacturing labor hours and cost. The program involves fuselage panel optimization analysis, a building block test program where structural details representative of the full-scale article are analyzed and tested, and static and fatigue test/analysis of the full-scale test articles. The main results of this program are reported.

Kassapoglou, Christos↗
NASA NTRS2003

Structure-Derived Proton-Transfer Mechanism of Action Human Pyruvate Dehydrogenase

The derivative of vitamin B1 thiamin pyrophosphate (TPP) is a cofactor of pyruvate dehydrogenase (E1p) that is involved in decarboxylation of pyruvate followed by reductive acetylation of lipoic acid covalently bound to a lysine residue of dihydrolipoamide acetyltransferase. The structure of E1p recently determined in our laboratory revealed patterns of association of foul subunits and specifics of two TPP binding sites. The mechanism of action in part includes a conserved hydrogen bond between the N1' atom of the aminopyrimidine ring of the cofactor and the carboxylate group of Glu59 from the beta subunits, and a V-conformation of the cofactor that brings the N4' atom of the aminopyrimidine ring to the distance of the intramolecular hydrogen bond formed with the C2-atom of the thiazolium moiety. The carboxylate group of Glu59 is the local proton acceptor that enables proton translocation within the aminopyrimidine ring and stabilization of the rare N4' - iminopyrimidine tautomer. Based on the analysis of E1p structure, we postulate that the protein environment drives N4' - amino/N4' - imino dynamics resulting in a concerted shuttle-like movement of the subunits. We also propose that this movement of the subunits is strictly coordinated with the two enzymatic reactions carried out in E1p by each of the two cofactor sites. It is proposed that these reactions are in alternating phases such that when one active site is involved in decarboxylation, the other is involved in acetylation of lipoyl noiety.

Ciszak, Ewa↗
NASA NTRSDate not supplied

Prediction of Calcium Oxalate Stone Risk with Interventions

Introduction Mitigations intended to reduce bone mineral loss in-flight also influence the level of renal stone risk to astronauts. Extending a recent study completed by our group [1], we investigate the likely influence of combined fluid intake and Ca excretion mitigation strategies. Methods A computational biochemistry model representing CaOx crystal precipitation, growth, and agglomeration [2] is combined with a probabilistic analysis to predict the in-flight CaOx renal stone incidence risk ratio (IRR) relative to pre-flight values using 1517 astronaut 24-hour urine chemistries. The output of this simulation is used to assess the combined impact of controlling fluid intake and Ca excretion on maintaining IRR < 1.2 for > 95% of the population, a threshold determined from initial analysis of the model output compared to referent populations [1]. Results and Conclusions Figure 1 illustrates the simulated in-flight astronaut population (n=40000) with CaOx IRR > 1.2. The red lines indicate the known clinical risk boundary of each factor, and the white box is considered the area of high combined clinical risk. The simulation and identified risk threshold conform well to the expected clinical risk boundaries. The results, assuming insensible water losses equal or exceed 0.7 L/day, imply mitigations achieve risks similar to pre-flight levels when either Ca < 150 mg/day or fluid volume intake > 3.2 L/day individually, or combined Ca < 200 and fluid volume intake > 2.5 L/day. We continue to investigate similar compounded effects and look to apprise engineering trades by informing relative risk changes during mission design. References [1] D. A. Goodenow-Messman, S. A. Gokoglu, M. Kassemi, and J. Myers, Jerry G., “Characterization of Astronaut CaOx Renal Stone Incidence Rates to Quantify In-flight and Post-flight Relative Risk,” npj Microgravity, in review, 2021. [2] M. Kassemi and D. Thompson, “Prediction of renal crystalline size distributions in space using a PBE analytic model. 1. Effect of microgravity-induced biochemical alterations,” Am. J. Physiol. Physiol., vol. 311, no. 3, pp. F520–F530, Sep. 2016, doi: 10.1152/ajprenal.00401.2015.

Debra A Goodenow↗
NASA NTRS1989

Aerodynamic analysis of three advanced configurations using the TranAir full-potential code

Computational results are presented for three advanced configurations: the F-16A with wing tip missiles and under wing fuel tanks, the Oblique Wing Research Aircraft, and an Advanced Turboprop research model. These results were generated by the latest version of the TranAir full potential code, which solves for transonic flow over complex configurations. TranAir embeds a surface paneled geometry definition in a uniform rectangular flow field grid, thus avoiding the use of surface conforming grids, and decoupling the grid generation process from the definition of the configuration. The new version of the code locally refines the uniform grid near the surface of the geometry, based on local panel size and/or user input. This method distributes the flow field grid points much more efficiently than the previous version of the code, which solved for a grid that was uniform everywhere in the flow field. TranAir results are presented for the three configurations and are compared with wind tunnel data.

Madson, M. D.↗
DOE OSTI2026

Integrated Neutronics Modeling for Inertial Fusion Energy Systems: Development and Application to LD-FIRST

Lawrence Livermore National Laboratory (LLNL) is proposing a new Laser Driven Fusion Integration Research and Science Test Facility (LD-FIRST) with the goal of providing an experimental testbed for future Inertial Fusion Energy (IFE) systems. However, IFE systems require detailed and accurate multiphysics modeling to quantify material damage, thermal loading, and tritium breeding within complex chamber environments. This article presents the first step in an integrated multiphysics framework that couples meshed CAD-based geometry within Monte Carlo neutronic simulations to enable high-fidelity analysis of IFE chamber concepts, with future coupling to external codes. The neutronics workflow utilizes OpenMC and its third-party capability to use CAD-based geometries through DAGMC and tally on unstructured meshes with Libmesh to evaluate neutron transport behavior, geometric fidelity, and material performance under reactor-relevant conditions. The use of tailored tallies on unstructured meshes in this framework allows direct transfer without interpolating to CFD simulation tools. Two IFE chambers were evaluated, both conceived by LLNL: HYLIFE-II and Laser IFE (LIFE). This work produced high-fidelity conformal surface and volumetric meshes of the HYLIFE-II and LIFE chambers with mapped spatial insight into material damage, thermal loading, and tritium breeding. The HYLIFE-II model was built utilizing available resources and used as a test case to verify that the neutronics framework can handle complex geometries. The LIFE chamber CAD was provided by LLNL and was the main focus of this work. This work analyzes multiple ternary alloy breeding materials for the LIFE chamber, across different 6 Li enrichments to produce data relevant to the LD-FIRST project. This work also investigates the level of model fidelity for the LIFE chamber, and results show that inclusion of detailed first wall and coolant structures increased the predicted tritium breeding ratio (TBR) by ~30%, highlighting the sensitivity of tritium breeding and the need for a high-fidelity simulation framework for IFE chambers. These developments provide a scalable toolset for the design and optimization of next-generation IFE chambers, forming a solid foundation for future coupled multiphysics analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Computing material volume fractions on a superimposed mesh as applied to Monte Carlo particle transport simulations

Here, we present a newly implemented ray tracing algorithm in OpenMC for efficiently computing material volume fractions on superimposed meshes in complex geometries. By firing rays along each coordinate direction through the geometry, the approach accumulates track-length data in each mesh element, thereby determining the fractional composition of each material. Scaling studies on three different models—a random tetrahedra configuration, the Frascati Neutron Generator ITER dose rate benchmark, and a stellarator design—show excellent parallel performance, with nearly linear speedup on modern multi-threaded and distributed-memory systems. An analysis of the residual error relative to high-resolution reference solutions demonstrated that under optimal conditions it decreases as 1/R, where R is the number of rays fired, making it straightforward to achieve user-prescribed accuracy. This new functionality enables practical, mesh-based approaches for detailed nuclear analyses in production Monte Carlo workflows without resorting to expensive, fully conformal or unstructured meshing.

Monte Carlo↗
DOE OSTI2020

Structural basis for Ca2+-dependent activation of a plant metacaspase

Abstract Plant metacaspases mediate programmed cell death in development, biotic and abiotic stresses, damage-induced immune response, and resistance to pathogen attack. Most metacaspases require Ca 2+ for their activation and substrate processing. However, the Ca 2+ -dependent activation mechanism remains elusive. Here we report the crystal structures of Metacaspase 4 from Arabidopsis thaliana ( At MC4) that modulates Ca 2+ -dependent, damage-induced plant immune defense. The At MC4 structure exhibits an inhibitory conformation in which a large linker domain blocks activation and substrate access. In addition, the side chain of Lys225 in the linker domain blocks the active site by sitting directly between two catalytic residues. We show that the activation of At MC4 and cleavage of its physiological substrate involve multiple cleavages in the linker domain upon activation by Ca 2+ . Our analysis provides insight into the Ca 2+ -dependent activation of At MC4 and lays the basis for tuning its activity in response to stresses for engineering of more sustainable crops for food and biofuels.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

CAS2D: FORTRAN program for nonrotating blade-to-blade, steady, potential transonic cascade flows

An exact, full-potential-equation (FPE) model for the steady, irrotational, homentropic and homoenergetic flow of a compressible, homocompositional, inviscid fluid through two dimensional planar cascades of airfoils was derived, together with its appropriate boundary conditions. A computer program, CAS2D, was developed that numerically solves an artificially time-dependent form of the actual FPE. The governing equation was discretized by using type-dependent, rotated finite differencing and the finite area technique. The flow field was discretized by providing a boundary-fitted, nonuniform computational mesh. The mesh was generated by using a sequence of conforming mapping, nonorthogonal coordinate stretching, and local, isoparametric, bilinear mapping functions. The discretized form of the FPE was solved iteratively by using successive line overrelaxation. The possible isentropic shocks were correctly captured by adding explicitly an artificial viscosity in a conservative form. In addition, a three-level consecutive, mesh refinement feature makes CAS2D a reliable and fast algorithm for the analysis of transonic, two dimensional cascade flows.

Dulikravich, D. S.↗
NASA NTRS1983

Information contained in protein shapes

The sequence of local conformations at C-alpha atoms of a protein has been considered as an informational message string. The total self-information contents and self-information per letter have been evaluated for 83 globular proteins whose structures are known from X-ray crystallography. The derived information contents provide a method of quantitating structural specificity of proteins. This method of analysis enables repeating, intricate structural features to be recognized. Among the globular proteins whose structures have been solved, high potential iron protein stands out with the largest three-letter dependence.

Sundaram, K.↗
NASA NTRS1983

A direct method for the solution of unsteady two-dimensional incompressible Navier-Stokes equations

The unsteady incompressible Navier-Stokes equations are formulated in terms of vorticity and stream function in generalized curvilinear orthogonal coordinates to facilitiate analysis of flow configurations with general geometries. The numerical method developed solves the conservative form of the transport equation using the alternating-direction implicit method, whereas the stream-function equation is solved by direct block Gaussian elimination. The method is applied to a model problem of flow over a back-step in a doubly infinite channel, using clustered conformal coordinates. One-dimensional stretching functions, dependent on the Reynolds number and the asymptotic behavior of the flow, are used to provide suitable grid distribution in the separation and reattachment regions, as well as in the inflow and outflow regions. The optimum grid distribution selected attempts to honor the multiple length scales of the separated-flow model problem. The asymptotic behavior of the finite-differenced transport equation near infinity is examined and the numerical method is carefully developed so as to lead to spatially second-order accurate wiggle-free solutions, i.e., with minimum dispersive error. Results have been obtained in the entire laminar range for the backstep channel and are in good agreement with the available experimental data for this flow problem.

Ghia, K. N.↗
DOE OSTI2022

An extrapolation method to remove spurious stress concentration in micromechanical analyses of composites using pixel-based meshes

It is easier to generate a finite element mesh of complicated geometries with voxel-based meshes compared to conformal meshes. However, the local stresses in voxel-based meshes are higher owing to artificial stress concentration caused due to jagged lines that approximate a curve. Here, we propose a method that accounts for this anomaly which would lead to accurate prediction of maximum von Mises stress in voxel-based meshes. The method is based on the variation of reciprocal of stresses and associated numerical gradient. The prediction of the proposed method is compared against the results of a conformal mesh by considering four two-dimensional example problems. The accuracy of the proposed method is verified using different mesh densities, material properties, and integration schemes. The proposed method was also implemented on a conformal mesh to verify that it filters out just the spurious stress concentration and not the realistic stress concentration.

36 MATERIALS SCIENCE↗