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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 73 records · Page 4

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NASA NTRS1991

Euler solutions for an unbladed jet engine configuration

A Euler solution for an axisymmetric jet engine configuration without blade effects is presented. The Euler equations are solved on a multiblock grid which covers a domain including the inlet, bypass duct, core passage, nozzle, and the far field surrounding the engine. The simulation is verified by considering five theoretical properties of the solution. The solution demonstrates both multiblock grid generation techniques and a foundation for a full jet engine throughflow calculation.

Stewart, Mark E. M.↗

NASA NTRS1992

MAG3D and its application to internal flowfield analysis

MAG3D (multiblock adaptive grid, 3D) is a 3D solution-adaptive grid generation code which redistributes grid points to improve the accuracy of a flow solution without increasing the number of grid points. The code is applicable to structured grids with a multiblock topology. It is independent of the original grid generator and the flow solver. The code uses the coordinates of an initial grid and the flow solution interpolated onto the new grid. MAG3D uses a numerical mapping and potential theory to modify the grid distribution based on properties of the flow solution on the initial grid. The adaptation technique is discussed, and the capability of MAG3D is demonstrated with several internal flow examples. Advantages of using solution-adaptive grids are also shown by comparing flow solutions on adaptive grids with those on initial grids.

Lee, K. D.↗

NASA NTRS1992

Euler solutions for an unbladed jet engine configuration

An Euler solution for an axisymmetric jet engine configuration without blade effects is presented. The Euler equations are solved on a multiblock grid which covers a domain including the inlet, bybass duct, core passage, nozzle, and the far field surrounding the engine. The simulation is verified by considering five theoretical properties of the solution. The solution demonstrates both multiblock grid generation techniques and a foundation for a full jet engine throughflow calculation.

Stewart, Mark E. M.↗

NASA NTRS1993

An integrated runtime and compile-time approach for parallelizing structured and block structured applications

Scientific and engineering applications often involve structured meshes. These meshes may be nested (for multigrid codes) and/or irregularly coupled (called multiblock or irregularly coupled regular mesh problems). A combined runtime and compile-time approach for parallelizing these applications on distributed memory parallel machines in an efficient and machine-independent fashion was described. A runtime library which can be used to port these applications on distributed memory machines was designed and implemented. The library is currently implemented on several different systems. To further ease the task of application programmers, methods were developed for integrating this runtime library with compilers for HPK-like parallel programming languages. How this runtime library was integrated with the Fortran 90D compiler being developed at Syracuse University is discussed. Experimental results to demonstrate the efficacy of our approach are presented. A multiblock Navier-Stokes solver template and a multigrid code were experimented with. Our experimental results show that our primitives have low runtime communication overheads. Further, the compiler parallelized codes perform within 20 percent of the code parallelized by manually inserting calls to the runtime library.

Agrawal, Gagan↗

NASA NTRS1994

Transformation of two and three-dimensional regions by elliptic systems

Several reports are attached to this document which contain the results of our research at the end of this contract period. Three of the reports deal with our work on generating surface grids. One is a preprint of a paper which will appear in the journal Applied Mathematics and Computation. Another is the abstract from a dissertation which has been prepared by Ahmed Khamayseh, a graduate student who has been supported by this grant for the last two years. The last report on surface grids is the extended abstract of a paper to be presented at the 14th IMACS World Congress in July. This report contains results on conformal mappings of surfaces, which are closely related to elliptic methods for surface grid generation. A preliminary report is included on new methods for dealing with block interfaces in multiblock grid systems. The development work is complete and the methods will eventually be incorporated into the National Grid Project (NGP) grid generation code. Thus, the attached report contains only a simple grid system which was used to test the algorithms to prove that the concepts are sound. These developments will greatly aid grid control when using elliptic systems and prevent unwanted grid movement. The last report is a brief summary of some timings that were obtained when the multiblock grid generation code was run on the Intel IPSC/860 hypercube. Since most of the data in a grid code is local to a particular block, only a small fraction of the total data must be passed between processors. The data is also distributed among the processors so that the total size of the grid can be increase along with the number of processors. This work is only in a preliminary stage. However, one of the ERC graduate students has taken an interest in the project and is presently extending these results as a part of his master's thesis.

Mastin, C. Wayne↗

NASA NTRS1995

Tuned grid generation with ICEM CFD

ICEM CFD is a CAD based grid generation package that supports multiblock structured, unstructured tetrahedral and unstructured hexahedral grids. Major development efforts have been spent to extend ICEM CFD's multiblock structured and hexahedral unstructured grid generation capabilities. The modules added are: a parametric grid generation module and a semi-automatic hexahedral grid generation module. A fully automatic version of the hexahedral grid generation module for around a set of predefined objects in rectilinear enclosures has been developed. These modules will be presented and the procedures used will be described, and examples will be discussed.

Wulf, Armin↗

NASA NTRS1995

Development of an automatic block generation algorithm

A method for automatic multiblock grid generation is described. The method combines the modified advancing front method as a predictor with an elliptic scheme as a corrector. It advances a collection of cells by one cell height in the outward direction using modified advancing front method, and then corrects newly-obtained cell positions by solving elliptic equations. This predictor-corrector type scheme is repeatedly applied until the field of interest is filled with hexahedral grid cells. Given the configuration surface grid, the scheme produces block layouts as well as grid cells with overall smoothness as its output. The method saves human-time and reduces the burden on the user in generating grids for general 3D configurations. It is used to generate multiblock grids for wings in their high-lift configuration.

Eberhardt, Scott↗

NASA NTRS1998

Calculation of Multistage Turbomachinery Using Steady Characteristic Boundary Conditions

A multiblock Navier-Stokes analysis code for turbomachinery has been modified to allow analysis of multistage turbomachines. A steady averaging-plane approach was used to pass information between blade rows. Characteristic boundary conditions written in terms of perturbations about the mean flow from the neighboring blade row were used to allow close spacing between the blade rows without forcing the flow to be axisymmetric. In this report the multiblock code is described briefly and the characteristic boundary conditions and the averaging-plane implementation are described in detail. Two approaches for averaging the flow properties are also described. A two-dimensional turbine stator case was used to compare the characteristic boundary conditions with standard axisymmetric boundary conditions. Differences were apparent but small in this low-speed case. The two-stage fuel turbine used on the space shuttle main engines was then analyzed using a three-dimensional averaging-plane approach. Computed surface pressure distributions on the stator blades and endwalls and computed distributions of blade surface heat transfer coefficient on three blades showed very good agreement with experimental data from two tests.

Chima, Rodrick V.↗

NASA NTRS1999

Heat Transfer on a Film-Cooled Blade: Effect of Hole Physics

A multiblock, three-dimensional Navier Stokes code has been used to study the within-hole and near-hole physics in relation to heat transfer on a film-cooled blade. The flow domain consists of the coolant flow through the plenum and hole-pipes for the three staggered rows of shower-head holes on the VKI rotor, and the main flow over the blade. A multiblock grid is generated that is nearly orthogonal to the various surfaces. It may be noted that for the VKI rotor the shower-head holes are inclined at 30 deg to the spanwise direction, and are normal to the streamwise direction on the blade. Wilcox's k-omega turbulence model is used. The present study provides a much better comparison for the span-averaged heat transfer coefficient on the blade surface with the experimental data than an earlier analysis wherein coolant velocity and temperature distributions were specified at the hole exits rather than extending the computational domain into the hole-pipe and plenum. Details of the distributions of coolant velocity, temperature, k and omega at the hole exits are also presented.

Garg, Vijay K.↗

NASA NTRS2002

Magnetohydrodynamic MACH Code Used to Simulate Magnetoplasmadynamic Thrusters

The On-Board Propulsion program at the NASA Glenn Research Center is utilizing a state of-the-art numerical simulation to model the performance of high-power electromagnetic plasma thrusters. Such thrusters are envisioned for use in lunar and Mars cargo transport, piloted interplanetary expeditions, and deep-space robotic exploration of the solar system. The experimental portion of this program is described in reference 1. This article describes the numerical modeling program used to guide the experimental research. The synergistic use of numerical simulations and experimental research has spurred the rapid advancement of high-power thruster technologies for a variety of bold new NASA missions. From its inception as a U.S. Department of Defense code in the mid-1980's, the Multiblock Arbitrary Coordinate Hydromagnetic (MACH) simulation tool has been used by the plasma physics community to model a diverse range of plasma problems--including plasma opening switches, inertial confinement fusion concepts, compact toroid formation and acceleration, z-pinch implosion physics, laser-target interactions, and a variety of plasma thrusters. The MACH2 code used at Glenn is a time-dependent, two-dimensional, axisymmetric, multimaterial code with a multiblock structure. MACH3, a more recent three-dimensional version of the code, is currently undergoing beta tests. The MACH computational mesh moves in an arbitrary Lagrangian-Eulerian (ALE) fashion that allows the simulation of diffusive-dominated and dispersive-dominated problems, and the mesh can be refined via a variety of adaptive schemes to capture regions of varying characteristic scale. The mass continuity and momentum equations model a compressible viscous fluid, and three energy equations are used to simulate nonthermal equilibrium between electrons, ions, and the radiation field. Magnetic fields are modeled by an induction equation that includes resistive diffusion, the Hall effect, and a thermal source for magnetic fields. Various models of plasma resistivity are included, along with ablation models and multiport circuit solvers. The set of equations is closed using either an ideal gas or real equation of state.

Mikellides, Pavlos G.↗

NASA NTRSDate not supplied

Validation of the Hypersolve CFD Solver for Entry Descent and Landing Applications

The functional equivalence of the HyperSolve unstructured edge-based, finite-volume computational fluid dynamics code to the Langley Aerothermodynamic Upwind Relaxation Algorithm multiblock structured grid code is documented for applications of interest to the Entry, Descent, and Landing community. A suite of cases using a range of thermochemical gas models on relevant vehicle configurations were analyzed with both codes and the results compared. A tolerance of ±4% difference in surface pressure and surface heat flux from a benchmark LAURA solution was used as the criterion for functional equivalence, and comparisons of flowfield quantities are also included to verify that the thermochemical nonequilibrium capabilities in HyperSolve match those of the LAURA code. The functional equivalence of the HyperSolve unstructured edge-based finite-volume computational fluid dynamics (CFD) code to the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) multiblock structured grid code is documented for applications of interest to the Entry, Descent, and Landing (EDL) community. A suite of cases using a range of thermochemical gas models on EDL-relevant vehicle configurations were analyzed with both codes and the results compared. A tolerance of ±4% difference in surface pressure and surface heat flux from a benchmark LAURA solution was used as the criterion for functional equivalence, and comparisons of flow field quantities are also included to verify that the thermochemical nonequilibrium capabilities in HyperSolve match those of the LAURA code. In general, HyperSolve predictions for surface pressure and surface heat flux are in close agreement with those predicted by LAURA.

hypersolve↗

NASA NTRSDate not supplied

Validation of the HyperSolve CFD Solver for Entry Descent and Landing Applications

hypersolve↗

DOE OSTI2024

Partial Solvation of Lithium Ions Enhances Conductivity in a Nanophase-Separated Polymer Electrolyte

In this study, we demonstrate that a multiblock lithium-ion-conducting polymer can be swollen with ethylene carbonate solvent to increase the conductivity relative to the dry polymer material by nearly 4 orders of magnitude. This increase is due to the partial solvation of lithium ions by ethylene carbonate, which leads to Li + diffusion along the solvent–polymer interface. This differs from the vehicular transport mechanism for lithium ions in pure solvent. We use a combination of broadband dielectric spectroscopy, X-ray scattering, and all-atom molecular dynamics simulations to probe the effect of the solvent on the polymer morphology and to elucidate the mechanism of lithium ion transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Bioactivity Profiling of Chemical Mixtures for Hazard Characterization

Abstract The assessment and regulation of chemical toxicity to protect human health and the environment are done one chemical at a time and seldom at environmentally relevant concentrations. However, chemicals are found in the environment as mixtures, and their toxicity is largely unknown. Understanding the hazard posed by chemicals within the mixture is critical to enforce protective measures. Here, we demonstrate the application of bioactivity profiling of environmental water samples using the sentinel and ecotoxicology model species Daphnia to reveal the biomolecular response induced by exposure to real-world mixtures. We exposed a Daphnia strain to 30 sampled waters of the Chaobai River and measured the gene expression response profiles. Using a multiblock correlation analysis, we establish correlations between chemical mixtures identified in 30 water samples with gene expression patterns induced by these chemical mixtures. We identified 80 metabolic pathways putatively activated by mixtures of inorganic ions, heavy metals, polycyclic aromatic hydrocarbons, industrial chemicals, and a set of biocides, pesticides, and pharmacologically active substances. Our data-driven approach discovered both known bioactivity signatures with previously described modes of action and new pathways linked to undiscovered potential hazards. This study demonstrates the feasibility of reducing the complexity of real-world mixture toxicity to characterize the biomolecular effects of a defined number of chemical components based on gene expression monitoring of the sentinel species Daphnia.

Engineering↗

DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Local Chain Dynamics in Sequence-Controlled Polymers as a Tunable Handle for Rare Earth Sequestration

Chain dynamics govern the intricate behaviors of proteins, underpinning functions such as catalysis, recognition, and stimulus response, and are an increasingly appreciated aspect of structure–function relationships. Analogously, manipulating chain dynamics and structure in abiotic polymers via sequence control is an exciting, yet underexplored, strategy for improving material functions. In this work, we report a systematic study relating the sequence of polymeric sequestrants to their structure and dynamics, as well as to their binding affinity and selectivity for model substrates, rare earth elements (REEs). A series of sequence-controlled polymers with metal chelating, solubilizing, and structure forming monomers was synthesized via multiblock polymerization, yielding compositionally identical polymers with spectroscopically resolved domains and distinct morphologies. Using a combination of small-angle X-ray scattering and 19 F NMR relaxometry measurements, we connected differences in polymer structure and dynamics to polymer sequence variables such as the patchiness (density) of the structure forming monomer and the location of the chelating monomer. Furthermore, we found that, relative to calcium, all polymers in the series collapse more and have slower dynamics when binding REEs (lanthanum and lutetium) , though the extent of these effects were sequence-dependent and localized to specific domains within the polymer. Notably, sequence-controlled polymers that exhibited the largest conformational and dynamic changes upon binding REEs also bound REEs with the greatest affinity and modest selectivity. Collectively, these results correlate monomer patterning with dynamics, morphology, and REE binding performance en route to the development of efficient and selective macromolecular chelators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Structure–Function Insights into Thermoresponsive Copolymers as Lanthanide Precipitants

The synthetic toolbox for stimuli-responsive polymers has broadened to include many tunable variables, making these materials applicable in diverse technologies. However, unraveling the key composition–structure–function relationships to facilitate ground-up design remains a challenge due to the inherent dispersity in sequence and conformations for synthetic polymers. We here present a systematic study of these relationships using a model system of copolymers with a thermoresponsive (N-isopropylacrylamide) backbone in addition to metal-chelating (acrylic acid) and hydrophobic structural comonomers and evaluate their efficiency at isolating technologically critical lanthanide ions. The efficiency of lanthanide ion extraction by precipitation was quantitated with a metallochromic dye to reveal trends relating copolymer hydrophobicity to improved separations. Further, we examined the role of different hydrophobic comonomers in dictating the solution-phase conformation of the polymer in the presence and absence of lanthanide ions, and we correlated key features of the hydrophobic comonomer to extraction efficiency. Lastly, we identified how the local proximity of thermoresponsive, chelating, and hydrophobic subunits facilitates metal extraction by manipulating the copolymer sequence with multiblock polymerization. Through mechanistic analysis, we propose a binding-then-assembly process through which metal ions are coprecipitated with macromolecular chelators.

Copolymers↗

DOE OSTI2026

Bipolar Membranes Electrodialysis for Water Purification and Resource Recovery

Reverse osmosis concentrate (ROC) from inland brackish water desalination and wastewater recycling presents moderate salinity, posing significant challenges for treatment and disposal. Existing treatment technologies predominantly rely on energy-intensive thermal methods, large-area evaporation strategies, or deep-well disposal, which often result in the loss of water value. Electrified membrane brine treatment offers a promising alternative by utilizing renewable energy sources, enabling complete water recycling. This work proposes the development of next-generation bipolar membrane electrodialysis (BMED) systems capable of desalinating brine while simultaneously recovering valuable resources. However, several critical challenges remain in the areas of membrane engineering for BMED. These include: 1) decreased current efficiency during desalination due to the low conductivity of feed chambers, 2) fouling and scaling from multivalent ions and contaminants in the feed, and 3) the retention and carryover of ROC contaminants, including PFAS compounds. Our research focuses on the development of novel anion exchange membranes (AEMs) and cation exchange membranes (CEMs) based on synthesized multiblock copolymers. We investigate the effects of block length, ion exchange capacity (IEC), and polymer backbone structure on cation and anion transport (e.g., Na+, Cl-, OH-, H+) for both our synthesized membranes and commercial membranes. Fundamental properties of these membranes, such as water uptake, IEC, and ionic conductivity, are also evaluated to optimize performance for BMED applications.

08 HYDROGEN↗