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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 OSTI2018

Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach

An efficient and accurate method for computing the equilibrium reduced density matrix is presented for treating open quantum systems characterized by the system-bath model. The method employs the multilayer multiconfiguration time-dependent Hartree theory for imaginary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Hamiltonian, which leads to accurate results in agreement with those produced by the multi-electronic-state path integral molecular dynamics method.

Physics↗
DOE OSTI2019

Optimization of Condensed Matter Physics Application with OpenMP Tasking Model

The Density Matrix Renormalization Group (DMRG++) is a condensed matter physics application used to study superconductivity properties of materials. It’s main computations consist of calculating hamiltonian matrix which requires sparse matrix-vector multiplications. This paper presents task-based parallelization and optimization strategies of the Hamiltonian algorithm. The algorithm is implemented as a mini-application in C++ and parallelized with OpenMP. The optimization leverages tasking features, such as dependencies or priorities included in the OpenMP standard 4.5. The code refactoring targets performance as much as programmability. The optimized version achieves a speedup of 8.0× with 8 threads and 20.5× with 40 threads on a Power9 computing node while reducing the memory consumption to 90 MB with respect to the original code, by adding less than ten OpenMP directives.

Criado, Joel↗
NASA NTRS1995

Nonsphericity of dust-like tropospheric aerosols: Implications for aerosol remote sensing and climate modeling

T-matrix computations of light scattering by polydispersions of randomly oriented nonspherical aerosols and Mie computations for equivalent spheres are compared. Findings show that even moderate nonsphericity results in suubstantial errors in the retrieved aerosol optical thickness if satellite reflectance measurements are analyzed using Mie theory. On the other hand, the use of Mie theory for nonspherical aerosols produces negligible errors in the computation of albedo and flux related quantities, provided that the aerosol size distribution and optical thickness are known beforehand. The first result can be explained by large nonspherical-spherical differences in scattering phase function, while the second result follows from small nonspherical-spherical differences in single-scattering albedo and asymmetry parameter. No cancellation of errors occurs if one consistently uses Mie theory in the retrieval algorithm and then in computing the albedo for the retrieved aerosol optical thickness.

Mishchenko, M. I.↗
NASA NTRSDate not supplied

Testing of Mars Retropropulsion Concepts in the Langley Unitary Plan Wind Tunnel

Future Mars human lander missions will require using retrorockets beginning at supersonic conditions, something which has never been done before at Mars. Significant aerosciences challenges exist due to interactions between the retrorocket exhaust plumes, the freestream flow, and the vehicle that alter the aerodynamic behavior. Historical retropropulsion ground and flight data do not provide a basis for calibrating the computational uncertainties for aerodynamic interference forces and moments on proposed Mars descent vehicles, either because of insufficient data or dissimilar vehicles geometries and/or conditions. A new retropropulsion wind tunnel test was conducted in the NASA Langley Unitary Plan Wind Tunnel in order to address some of the deficiencies of previous tests and to provide a basis for computational model comparisons on relevant geometries. The test included improvements in model design and measured data. Two sub-scale model geometries derived from full-scale vehicle concepts were tested: a blunt low lift-to-drag vehicle and a more slender geometry. The first model includes variations in nozzle parameters that were estimated to have first-order effects on the measurements: location, pointing direction, size, and exit-to-throat area ratio. Both models were instrumented with discrete steady and unsteady pressure sensors on the aerodynamic and interior flow path surfaces. The heats shields of both models also were covered with pressure sensitive paint that effectively measures a steady pressure distribution in an otherwise unsteady flow field. This pressure distribution was integrated over the surface geometry in order to estimate the steady aerodynamic force and moment coefficient contribution from the painted surfaces; this approach was used as a replacement for using a flow-through balance. This paper will cover the test objectives, model design, test matrix, and available test results for each model configuration at different freestream Mach numbers, model attitude, and non-dimensional thrust magnitude. A subsequent publication will cover uncertainty quantification of the test data and comparisons to computational fluid dynamics model results.

Powered Descent↗
DOE OSTI2018

Partitioning Models for Scaling Parallel Sparse Matrix-Matrix Multiplication

We investigate outer-product--parallel, inner-product--parallel, and row-by-row-product--parallel formulations of sparse matrix-matrix multiplication (SpGEMM) on distributed memory architectures. For each of these three formulations, we propose a hypergraph model and a bipartite graph model for distributing SpGEMM computations based on one-dimensional (1D) partitioning of input matrices. Here, we also propose a communication hypergraph model for each formulation for distributing communication operations. The computational graph and hypergraph models adopted in the first phase aim at minimizing the total message volume and balancing the computational loads of processors, whereas the communication hypergraph models adopted in the second phase aim at minimizing the total message count and balancing the message volume loads of processors. That is, the computational partitioning models reduce the bandwidth cost and the communication hypergraph models reduce the latency cost. Our extensive parallel experiments on up to 2048 processors for a wide range of realistic SpGEMM instances show that although the outer-product--parallel formulation scales better, the row-by-row-product--parallel formulation is more viable due to its significantly lower partitioning overhead and competitive scalability. For computational partitioning models, our experimental findings indicate that the proposed bipartite graph models are attractive alternatives to their hypergraph counterparts because of their lower partitioning overhead. Finally, we show that by reducing the latency cost besides the bandwidth cost through using the communication hypergraph models, the parallel SpGEMM time can be further improved up to 32%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Phase-Field Modeling of Damage Evolution in Ceramic Matrix Composite (CMC) and Environmental Barrier Coating (EBC)

Ceramic matrix composites (CMCs) protected by environmental barrier coatings (EBCs) present a promising materials solution for next generation gas turbines. Developments of more robust and efficient EBCs and mechanically tougher CMCs are thus of significant technological importance. Here we develop a phase-field modeling framework that incorporates the thermally grown oxide (TGO), recognized as a critical factor for degradation and failure of EBCs. We simulate crack growth in the TGO and the potential extension into the bond coat / CMC substrate. The model efficiently takes account of the large inelastic deformation induced by the severe volume expansion of TGO, thanks to our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm. A phase-field model is built for damage evolution in CMCs including crack growth and interfacial sliding. The effects of fiber layout and interfacial sliding on the macroscopic toughness of CMCs are revealed by large-scale simulations and compared to experiments.

advanced energy systems and materials↗
NASA NTRS2015

Numerical Computation of a Continuous-thrust State Transition Matrix Incorporating Accurate Hardware and Ephemeris Models

A significant body of work exists showing that providing a nonlinear programming (NLP) solver with expressions for the problem constraint gradient substantially increases the speed of program execution and can also improve the robustness of convergence, especially for local optimizers. Calculation of these derivatives is often accomplished through the computation of spacecraft's state transition matrix (STM). If the two-body gravitational model is employed as is often done in the context of preliminary design, closed form expressions for these derivatives may be provided. If a high fidelity dynamics model, that might include perturbing forces such as the gravitational effect from multiple third bodies and solar radiation pressure is used then these STM's must be computed numerically. We present a method for the power hardward model and a full ephemeris model. An adaptive-step embedded eight order Dormand-Prince numerical integrator is discussed and a method for the computation of the time of flight derivatives in this framework is presented. The use of these numerically calculated derivatieves offer a substantial improvement over finite differencing in the context of a global optimizer. Specifically the inclusion of these STM's into the low thrust missiondesign tool chain in use at NASA Goddard Spaceflight Center allows for an increased preliminary mission design cadence.

Low Thrust↗
NASA NTRS2010

Evaluation of Solid Modeling Software for Finite Element Analysis of Woven Ceramic Matrix Composites

Three computer programs, used for the purpose of generating 3-D finite element models of the Repeating Unit Cell (RUC) of a textile, were examined for suitability to model woven Ceramic Matrix Composites (CMCs). The programs evaluated were the open-source available TexGen, the commercially available WiseTex, and the proprietary Composite Material Evaluator (COMATE). A five-harness-satin (5HS) weave for a melt-infiltrated (MI) silicon carbide matrix and silicon carbide fiber was selected as an example problem and the programs were tested for their ability to generate a finite element model of the RUC. The programs were also evaluated for ease-of-use and capability, particularly for the capability to introduce various defect types such as porosity, ply shifting, and nesting of a laminate. Overall, it was found that TexGen and WiseTex were useful for generating solid models of the tow geometry; however, there was a lack of consistency in generating well-conditioned finite element meshes of the tows and matrix. TexGen and WiseTex were both capable of allowing collective and individual shifting of tows within a ply and WiseTex also had a ply nesting capability. TexGen and WiseTex were sufficiently userfriendly and both included a Graphical User Interface (GUI). COMATE was satisfactory in generating a 5HS finite element mesh of an idealized weave geometry but COMATE lacked a GUI and was limited to only 5HS and 8HS weaves compared to the larger amount of weave selections available with TexGen and WiseTex.

Nemeth, Noel N.↗
DOE OSTI2024

SAGA1 and MITH1 produce matrix-traversing membranes in the CO2-fixing pyrenoid

Abstract Approximately one-third of global CO 2 assimilation is performed by the pyrenoid, a liquid-like organelle found in most algae and some plants. Specialized pyrenoid-traversing membranes are hypothesized to drive CO 2 assimilation in the pyrenoid by delivering concentrated CO 2 , but how these membranes are made to traverse the pyrenoid matrix remains unknown. Here we show that proteins SAGA1 and MITH1 cause membranes to traverse the pyrenoid matrix in the model alga Chlamydomonas reinhardtii . Mutants deficient in SAGA1 or MITH1 lack matrix-traversing membranes and exhibit growth defects under CO 2 -limiting conditions. Expression of SAGA1 and MITH1 together in a heterologous system, the model plant Arabidopsis thaliana , produces matrix-traversing membranes. Both proteins localize to matrix-traversing membranes. SAGA1 binds to the major matrix component, Rubisco, and is necessary to initiate matrix-traversing membranes. MITH1 binds to SAGA1 and is necessary for extension of membranes through the matrix. Our data suggest that SAGA1 and MITH1 cause membranes to traverse the matrix by creating an adhesive interaction between the membrane and matrix. Our study identifies and characterizes key factors in the biogenesis of pyrenoid matrix-traversing membranes, demonstrates the importance of these membranes to pyrenoid function and marks a key milestone toward pyrenoid engineering into crops for improving yields.

Hennacy, Jessica H.↗
DOE OSTI2023

Bayesian Monte Carlo Evaluation of Imperfect (n, 233 U) Data and Model

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g., imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Process Modeling of Woven Textiles

Woven polymer matrix composites offer numerous advantages over traditional unidirectional laminates. Processing conditions affect residual stress that builds up during manufacturing. This work proposes the analysis of three curing parameters on the local residual stress distribution of a plain weave textile architecture, including chemical shrinkage, the temperature cool down, and the evolution of matrix properties as a function of curing. Virtual curing is applied to the inter-tow matrix material of the plain weave Repeating Unit Cell (RUC) modeled in TexGen. Curing is implemented through user-written subroutines within the commercial software suite Abaqus. Results from process modeling are compared with a linear-elastic thermal cool down in Abaqus. A boundary conditions study is also conducted to compare the residual stress build up predicted by Flat(FBCs) and Periodic Boundary Conditions (PBCs). Preliminary results indicate that a thermal cool down over-estimates the end-of-cure stresses in the matrix. Process modeling is conducted with and without chemical shrinkage, then compared with a thermal cool down. Results show that 11.32% of the final stress state is due to chemical shrinkage. Material property evolution during curing also has a non-negligible effect on the end stress.

woven composites↗
DOE OSTI2020

Present Status of Nuclear Shell-Model Calculations of 0 νββ Decay Matrix Elements

Neutrinoless double beta (0νββ) decay searches are currently among the major foci of experimental physics. The observation of such a decay will have important implications in our understanding of the intrinsic nature of neutrinos and shed light on the limitations of the Standard Model. The rate of this process depends on both the unknown neutrino effective mass and the nuclear matrix element (M 0ν ) associated with the given 0νββ transition. The latter can only be provided by theoretical calculations, hence the need of accurate theoretical predictions of M 0ν for the success of the experimental programs. This need drives the theoretical nuclear physics community to provide the most reliable calculations of M 0ν . Among the various computational models adopted to solve the many-body nuclear problem, the shell model is widely considered as the basic framework of the microscopic description of the nucleus. Here, we review the most recent and advanced shell-model calculations of M 0ν considering the light-neutrino-exchange channel for nuclei of experimental interest. We report the sensitivity of the theoretical calculations with respect to variations in the model spaces and the shell-model nuclear Hamiltonians.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Submatrix deconfinement and small black holes in AdS

Large N gauged multi-matrix quantum mechanical models usually have a first order Hagedorn transition, related to deconfinement. In this transition the change of the energy and entropy is of order N 2 at the critical temperature. This paper studies the microcanonical ensemble of the model at intermediate energies 1 << E << N 2 in the coexistence region for the first order phase transition. Evidence is provided for a partial deconfinement phase where submatrix degrees of freedom for a U(M) subgroup of U(N), with M << N have an excitation energy of order M 2 and are effectively phase separated from the other degrees of freedom. Furthermore, these results also provide a simple example of the Susskind-Horowitz-Polchinski correspondence principle where a transition from a long string to a black hole is smooth. Implications for the dual configurations of small black holes in AdS are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2005

Failure Models and Criteria for FRP Under In-Plane or Three-Dimensional Stress States Including Shear Non-Linearity

A set of three-dimensional failure criteria for laminated fiber-reinforced composites, denoted LaRC04, is proposed. The criteria are based on physical models for each failure mode and take into consideration non-linear matrix shear behaviour. The model for matrix compressive failure is based on the Mohr-Coulomb criterion and it predicts the fracture angle. Fiber kinking is triggered by an initial fiber misalignment angle and by the rotation of the fibers during compressive loading. The plane of fiber kinking is predicted by the model. LaRC04 consists of 6 expressions that can be used directly for design purposes. Several applications involving a broad range of load combinations are presented and compared to experimental data and other existing criteria. Predictions using LaRC04 correlate well with the experimental data, arguably better than most existing criteria. The good correlation seems to be attributable to the physical soundness of the underlying failure models.

Pinho, Silvestre T.↗
DOE OSTI2018

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al.[Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quan-tum yield, emittance, and emission models needed by beam optics codes are discussed. Published by AIP Publishing. https://doi.org/10.1063/1.5008600

36 MATERIALS SCIENCE↗
NASA NTRS2024

Analytical Simulation of Effects of Local Mechanisms and Microstructure on Creep Response of Unidirectional Ceramic Matrix Composites

A micromechanics-based method has been developed to analyze the creep response of uncoated ceramic matrix minicomposites. Although the global stress level at which the creep response is analyzed is lower than the composite proportional limit, local stresses are assumed to be high enough that localized damage is present in the composite in the form of matrix microcracks. To model the composite creep response, including the effects of matrix cracking, a fiber shear lag-based methodology is employed. In this approach, stresses are assumed to vary in the fiber as a function of time and distance from the crack plane. The varying stresses are then used to compute the overall creep strain for the composite. Various assumptions regarding the level of matrix microcracking in the composite and the level of creep in the fiber and matrix in various portions of the composite unit cell are also examined. The creep response of the fiber is modeled using a linear Burgers model. The model is applied to a SiCf/SiC unidirectional minicomposite system. The computed creep results are compared to experimentally obtained values. The effects of the local fiber volume fraction on the overall creep response of the composite are also studied. This work will allow increased understanding of the key material damage mechanisms and load sharing that take place during creep conditions and can be expanded to provide improved analysis methods for full macrocomposites.

Micromechanics↗
NASA NTRS2024

Analytical Simulation of the Effects of Local Mechanisms and Microstructure on the Creep Response of Unidirectional Ceramic Matrix Composites

A micromechanics-based method has been developed to analyze the creep response of uncoated ceramic matrix minicomposites. Although the global stress level at which the creep response is analyzed is lower than the composite proportional limit, local stresses are assumed to be high enough that localized damage is present in the composite in the form of matrix microcracks. To model the composite creep response including the effects of matrix cracking, a fiber shear lag-based methodology is employed. In this approach, stresses are assumed to vary in the fiber as a function of time and distance from the crack plane. The varying stresses are then used to compute the overall creep strain for the composite. Various assumptions regarding the level of matrix microcracking in the composite, and the level of creep in the fiber and matrix in various portions of the composite unit cell, are also examined. The creep response of the fiber is modeled using a linear Burgers model. The model is applied to a SiC f /SiC unidirectional minicomposite system. The computed creep results are compared to experimentally obtained values. The effects of the local fiber volume fraction on the overall creep response of the composite are also studied. This work will allow increased understanding of the key material damage mechanisms and load sharing that take place during creep conditions and can be expanded to provide improved analysis methods for full macrocomposites.

Micromechanics↗