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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure

The reaction mechanism of biomass decomposition by xylanases remains the subject of debate. Here, to clarify the mechanism, we investigated the glycosylation step of GH11 xylanase, an enzyme that catalyzes the hydrolysis of lignocellulosic hemicellulose (xylan). Making use of a recent neutron crystal structure, which revealed the protonation states of relevant residues, we used ab initio quantum mechanics/molecular mechanics (QM/MM) calculations to determine the detailed reaction mechanism of the glycosylation step. In particular, our focus is on the controversial question of whether or not an oxocarbenium ion intermediate is formed on the reaction pathway. The calculations support the validity of a basic retaining mechanism within a double-displacement scheme. The estimated free energy barrier of this reaction is ~18 kcal/mol with QM/MM-CCSD(T)/6-31(+)G**//MP2/6-31+G**/AMBER calculations, and the rate-determining step of the glycosylation is scission of the glycosidic bond after proton transfer from the acidic Glu177. The estimated lifetime of the oxocarbenium ion intermediate (on the order of tens of ps) and the secondary kinetic isotope effect suggest that there is no accumulation of this intermediate on the reaction path, although the intermediate can be transiently formed. In the enzyme–substrate (ES) complex, the carbohydrate structure of the xylose residue at the -1 subsite has a rather distorted (skewed) geometry, and this xylose unit at the active site has an apparent half-chair conformation when the oxocarbenium ion intermediate is formed. The major catalytic role of the protein environment is to orient residues that take part in the initial proton transfer. Because of a fine alignment of catalytic residues, the enzyme can accelerate the glycosylation reaction without paying a reorganization energy penalty.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Trends in computerized structural analysis and synthesis; Proceedings of the Symposium, Washington, D.C., October 30-November 1, 1978

The subjects considered are related to future directions of structural applications and potential of new computing systems, advances and trends in data management and engineering software development, advances in applied mathematics and symbolic computing, computer-aided instruction and interactive computer graphics, nonlinear analysis, dynamic analysis and transient response, structural synthesis, structural analysis and design systems, advanced structural applications, supercomputers, numerical analysis, and trends in software systems. Attention is given to the reliability and optimality of the finite element method, computerized symbolic manipulation in structural mechanics, a standard computer graphics subroutine package, and a drag method as a finite element mesh generation scheme.

Noor, A. K.↗
NASA NTRS1992

Overview of mechanics of materials branch activities in the computational structures area

Base programs and system programs are discussed. The base programs include fundamental research of composites and metals for airframes leading to characterization of advanced materials, models of behavior, and methods for predicting damage tolerance. Results from the base programs support the systems programs, which change as NASA's missions change. The National Aerospace Plane (NASP), Advanced Composites Technology (ACT), Airframe Structural Integrity Program (Aging Aircraft), and High Speed Research (HSR) programs are currently being supported. Airframe durability is one of the key issues in each of these system programs. The base program has four major thrusts, which will be reviewed subsequently. Additionally, several technical highlights will be reviewed for each thrust.

Poe, C. C., Jr.↗
NASA NTRS1988

Lewis Structures Technology, 1988. Volume 1: Structural Dynamics

The specific purpose of the symposium was to familiarize the engineering structures community with the depth and range of research performed by the Structures Division of the Lewis Research Center and its academic and industrial partners. Sessions covered vibration control, fracture mechanics, ceramic component reliability, parallel computing, nondestructive testing, dynamical systems, fatigue and damage, wind turbines, hot section technology, structural mechanics codes, computational methods for dynamics, structural optimization, and applications of structural dynamics.

Source record↗
NASA NTRS1987

The hypercluster: A parallel processing test-bed architecture for computational mechanics applications

The development of numerical methods and software tools for parallel processors can be aided through the use of a hardware test-bed. The test-bed architecture must be flexible enough to support investigations into architecture-algorithm interactions. One way to implement a test-bed is to use a commercial parallel processor. Unfortunately, most commercial parallel processors are fixed in their interconnection and/or processor architecture. In this paper, we describe a modified n cube architecture, called the hypercluster, which is a superset of many other processor and interconnection architectures. The hypercluster is intended to support research into parallel processing of computational fluid and structural mechanics problems which may require a number of different architectural configurations. An example of how a typical partial differential equation solution algorithm maps on to the hypercluster is given.

Blech, Richard A.↗
NASA NTRS1974

COMOC: Three dimensional boundary region variant, theoretical manual and user's guide

The theoretical and mechanical structure of the computer program is presented along with guidance on adaptation of the code to solution of a particular problem. Sample solutions are discussed for several problems, especially with respect to solution accuracy and speed as a function of parameters under control of the user. Construction of input data decks for sample problems is discussed.

Baker, A. J.↗
NASA NTRS1989

A message passing kernel for the hypercluster parallel processing test bed

A Message-Passing Kernel (MPK) for the Hypercluster parallel-processing test bed is described. The Hypercluster is being developed at the NASA Lewis Research Center to support investigations of parallel algorithms and architectures for computational fluid and structural mechanics applications. The Hypercluster resembles the hypercube architecture except that each node consists of multiple processors communicating through shared memory. The MPK efficiently routes information through the Hypercluster, using a message-passing protocol when necessary and faster shared-memory communication whenever possible. The MPK also interfaces all of the processors with the Hypercluster operating system (HYCLOPS), which runs on a Front-End Processor (FEP). This approach distributes many of the I/O tasks to the Hypercluster processors and eliminates the need for a separate I/O support program on the FEP.

Blech, Richard A.↗
NASA NTRS1989

Initial operating capability for the hypercluster parallel-processing test bed

The NASA Lewis Research Center is investigating the benefits of parallel processing to applications in computational fluid and structural mechanics. To aid this investigation, NASA Lewis is developing the Hypercluster, a multi-architecture, parallel-processing test bed. The initial operating capability (IOC) being developed for the Hypercluster is described. The IOC will provide a user with a programming/operating environment that is interactive, responsive, and easy to use. The IOC effort includes the development of the Hypercluster Operating System (HYCLOPS). HYCLOPS runs in conjunction with a vendor-supplied disk operating system on a Front-End Processor (FEP) to provide interactive, run-time operations such as program loading, execution, memory editing, and data retrieval. Run-time libraries, that augment the FEP FORTRAN libraries, are being developed to support parallel and vector processing on the Hypercluster. Special utilities are being provided to enable passage of information about application programs and their mapping to the operating system. Communications between the FEP and the Hypercluster are being handled by dedicated processors, each running a Message-Passing Kernel, (MPK). A shared-memory interface allows rapid data exchange between HYCLOPS and the communications processors. Input/output handlers are built into the HYCLOPS-MPK interface, eliminating the need for the user to supply separate I/O support programs on the FEP.

Cole, Gary L.↗
NASA NTRS2002

[ICASE Semiannual Report]

This report summarizes research conducted at ICASE in applied mathematics, fluid mechanics, computer science, and structures and material sciences during the period October 1, 2001 through March 31, 2002.

Bushnell, Dennis M.↗
DOE OSTI2023

Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions

Static structure factors are computed for large-scale, mechanically stable, jammed packings of frictionless spheres (three dimensions) and disks (two dimensions) with broad, power-law size dispersity characterized by the exponent -β. Here, the static structure factor exhibits diverging power-law behavior for small wave numbers, allowing us to identify a structural fractal dimension d f . In three dimensions, d f ≈ 2.0 for 2.5≤ β ≤ 3.8, such that each of the structure factors can be collapsed onto a universal curve. In two dimensions, we instead find 1.0≲ d f ≲1.34 for 2.1≤ β ≤ 2.9. Furthermore, we show that the fractal behavior persists when rattler particles are removed, indicating that the long-wavelength structural properties of the packings are controlled by the large particle backbone conferring mechanical rigidity to the system. A numerical scheme for computing structure factors for triclinic unit cells is presented and employed to analyze the jammed packings.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

Computational simulation methods for composite fracture mechanics

Structural integrity, durability, and damage tolerance of advanced composites are assessed by studying damage initiation at various scales (micro, macro, and global) and accumulation and growth leading to global failure, quantitatively and qualitatively. In addition, various fracture toughness parameters associated with a typical damage and its growth must be determined. Computational structural analysis codes to aid the composite design engineer in performing these tasks were developed. CODSTRAN (COmposite Durability STRuctural ANalysis) is used to qualitatively and quantitatively assess the progressive damage occurring in composite structures due to mechanical and environmental loads. Next, methods are covered that are currently being developed and used at Lewis to predict interlaminar fracture toughness and related parameters of fiber composites given a prescribed damage. The general purpose finite element code MSC/NASTRAN was used to simulate the interlaminar fracture and the associated individual as well as mixed-mode strain energy release rates in fiber composites.

Murthy, Pappu L. N.↗
NASA NTRS1992

Multidisciplinary computational aerosciences

By combining CFD with the computational state-of-the-art in structural mechanics, propulsion, aeroacoustics, electromagnetics, etc., multidisciplinary computational aerosciences (MCAS) poses a formidable computational challenge requiring the use of massively parallel machines. Research efforts must accordingly be directed to three areas: (1) parallel architectures, (2) systems software, and (3) applications software; attention is presently given to the last of these, in view of developments at NASA-Ames in solution methodology, physical modeling, and multidisciplinary validation experiments.

Kutler, P.↗
NASA NTRS1981

Research in nonlinear structural and solid mechanics

Recent and projected advances in applied mechanics, numerical analysis, computer hardware and engineering software, and their impact on modeling and solution techniques in nonlinear structural and solid mechanics are discussed. The fields covered are rapidly changing and are strongly impacted by current and projected advances in computer hardware. To foster effective development of the technology perceptions on computing systems and nonlinear analysis software systems are presented.

Mccomb, H. G., Jr.↗
DOE OSTI2022

Integrated Computational Materials and Mechanical Modeling for Additive Manufacturing of Alloys with Graded Structure Used in Fossil Fuel Power Plants

Wire-arc additive manufacturing (WAAM) has demonstrated its unique capability of producing large-size alloy components with a significantly reduced fabrication time and enhanced geometry design freedom. In this project, the team has developed an ICME (Integrated Computational Materials Engineering) modeling framework, which supports the WAAM of the AUSC (Advanced Ultra-Supercritical) power plant components. The manufacturing design has been applied to Inconel 740H, steel P91, as well as the dissimilar alloy components between steel P91 and Inconel 740H. The ICME model framework is developed by considering two types of modeling. First, mechanistic modeling has been applied to control the printing quality and understand the sequence of the dissimilar printing of the wall structure. The following models have been included in the developed ICME framework: finite element thermal model, grain structure model, residual stress simulation, crystal plasticity model, CALPHAD-based precipitation kinetic model, phase stability prediction, thermal expansion predictive model, and heuristic creep model. Secondary, a physics-based machine learning model has also been developed based on the ICME model structure. The machine learning model development is based on the ICME model prediction with calibration of the experiments. In addition, the WAAM has been utilized as a high-throughput experimental tool rapidly generating a gradient of alloy composition to facilitate experimental database generation for process-structure-property relationships. Such a database directly supported the ICME-enhanced machine learning, which further assisted in intermediate composition block design between P91 and 740H. A high-throughput screening study of the oxidation resistance has been performed based on such high-throughput experimentation. Based on the computational design, several dissimilar alloy manufacturing with post-heat treatment have been performed with a comprehensive evaluation of mechanical performance, including hardness mapping, yield strength, creep resistance. In this project, the single component of P91 and 740H processed by WAAM after heat treatment designed by ICME has demonstrated higher performance in yield strength and creep resistance than the wrought materials. The P91 sample prepared by WAAM with ICME-designed heat treatment performs better than P92 in creep resistance. The designed graded alloy printing with intermediate block shows a promising performance that exceeds the traditional welding. Moreover, the current research indicates the high need for location-specific design analysis with uncertainty quantification, an important topic that deserves more dedicated research. The achievement of this project demonstrated the promising future of WAAM in structural alloy manufacturing for energy power plant development. Successful printing requires synergetic efforts made by manufacturing, mechanical, and materials sciences.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Mapping 3D grain and precipitate structure during in situ mechanical testing of open-cell metal foam using micro-computed tomography and high-energy X-ray diffraction microscopy

Open-cell metal foams are ultra-low-density cellular metals with complex hierarchical structures that span bulk, cell, ligament, and sub-ligament scales and give rise to desirable properties such as high strength-to-weight ratio and excellent energy absorption. Although literature suggests that intrinsic material structures at sub-ligament length scales (e.g., grains and precipitates) play an important role in mechanical behavior of open-cell metal foams, there are very few experimental measurements of such structures in three dimensions and for meaningful volumes of foam. This study seeks to map and track the three-dimensional (3D) grain and precipitate structures of an intact volume of open-cell aluminum foam by advancing microstructural characterization techniques that leverage X-ray micro-computed tomography (μCT) and far-field high-energy X-ray diffraction microscopy (FF-HEDM). A 6%-relative-density aluminum foam sample was mechanically tested in compression while μCT and FF-HEDM measurements were collected at interrupted loading states at beamline 1-ID of the Advanced Photon Source. Further, a new scanning strategy and reconstruction algorithm were established to enable characterization of a foam volume with diameter approximately four times wider than the nominal width of the X-ray beam. The result is a set of maps that detail both the 3D grain and precipitate structures throughout the foam volume at successive strain steps. A novel grain tracking procedure was developed to track individual grains within the foam volume by accounting for the large rigid-body motions that individual ligaments can undergo during mechanical loading. The ability to track grains and precipitate structures in three dimensions throughout large bulk deformation of ultra-low-density polycrystalline materials enables new possibilities for validating numerical models and investigating local failure mechanisms. Furthermore, the methods and procedures developed in this study could be applied to other ultra-low-density structures, such as additively manufactured lattices.

36 MATERIALS SCIENCE↗
NASA NTRS1999

High Order Approximations for Compressible Fluid Dynamics on Unstructured and Cartesian Meshes

The development of high-order accurate numerical discretization techniques for irregular domains and meshes is often cited as one of the remaining challenges facing the field of computational fluid dynamics. In structural mechanics, the advantages of high-order finite element approximation are widely recognized. This is especially true when high-order element approximation is combined with element refinement (h-p refinement). In computational fluid dynamics, high-order discretization methods are infrequently used in the computation of compressible fluid flow. The hyperbolic nature of the governing equations and the presence of solution discontinuities makes high-order accuracy difficult to achieve. Consequently, second-order accurate methods are still predominately used in industrial applications even though evidence suggests that high-order methods may offer a way to significantly improve the resolution and accuracy for these calculations. To address this important topic, a special course was jointly organized by the Applied Vehicle Technology Panel of NATO's Research and Technology Organization (RTO), the von Karman Institute for Fluid Dynamics, and the Numerical Aerospace Simulation Division at the NASA Ames Research Center. The NATO RTO sponsored course entitled "Higher Order Discretization Methods in Computational Fluid Dynamics" was held September 14-18, 1998 at the von Karman Institute for Fluid Dynamics in Belgium and September 21-25, 1998 at the NASA Ames Research Center in the United States. During this special course, lecturers from Europe and the United States gave a series of comprehensive lectures on advanced topics related to the high-order numerical discretization of partial differential equations with primary emphasis given to computational fluid dynamics (CFD). Additional consideration was given to topics in computational physics such as the high-order discretization of the Hamilton-Jacobi, Helmholtz, and elasticity equations. This volume consists of five articles prepared by the special course lecturers. These articles should be of particular relevance to those readers with an interest in numerical discretization techniques which generalize to very high-order accuracy. The articles of Professors Abgrall and Shu consider the mathematical formulation of high-order accurate finite volume schemes utilizing essentially non-oscillatory (ENO) and weighted essentially non-oscillatory (WENO) reconstruction together with upwind flux evaluation. These formulations are particularly effective in computing numerical solutions of conservation laws containing solution discontinuities. Careful attention is given by the authors to implementational issues and techniques for improving the overall efficiency of these methods. The article of Professor Cockburn discusses the discontinuous Galerkin finite element method. This method naturally extends to high-order accuracy and has an interpretation as a finite volume method. Cockburn addresses two important issues associated with the discontinuous Galerkin method: controlling spurious extrema near solution discontinuities via "limiting" and the extension to second order advective-diffusive equations (joint work with Shu). The articles of Dr. Henderson and Professor Schwab consider the mathematical formulation and implementation of the h-p finite element methods using hierarchical basis functions and adaptive mesh refinement. These methods are particularly useful in computing high-order accurate solutions containing perturbative layers and corner singularities. Additional flexibility is obtained using a mortar FEM technique whereby nonconforming elements are interfaced together. Numerous examples are given by Henderson applying the h-p FEM method to the simulation of turbulence and turbulence transition.

Barth, Timothy↗