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Results for “computational structural mechanics”

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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Computing Large-Angle Transients In Structures

LATDYN is computer code for calculating large-angle transient dynamics of flexible articulating structures and mechanisms including joints about which members rotate through large angles. Extends and brings together some of aspects of finite-element analysis of structures, dynamics of multiple bodies, and analysis of control systems. Combines significant portions of their distinct capabilities into one analysis software tool. Software consists of three FORTRAN computer programs: LATDYN program, Preprocessor, and Postprocessor. Written in FORTRAN 77.

Housner, Jerrold M.↗
DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗
DOE OSTI2021

Ytterbium ion trap quantum computing: The current state-of-the-art

In this work, we present an overview of contemporary quantum computing with ytterbium ion traps, placing the emphasis on industry implementations. We provide brief, concrete descriptions of various key features, such as trap loading, electronic structure, qubit function, gates, error analysis, and benchmarking. We focus on the underlying science and current technologies to provide readers with a holistic picture of available techniques for using ytterbium in contemporary ion trap designs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Mechanically Tunable Radiative Cooling for Adaptive Thermal Control

Passive radiative cooling is currently thefrontier technology in renewable-energy research. Interms of extraterrestrial applications, radiative cooling is a critical component to the thermalmanagement system of a spacecraft, where the extreme environment of space can cause largetemperature variations that can break and damage equipment. For terrestrial applications,nocturnal or daytime radiative cooling is expected to lead to cost-effective passive heatmanagement without the need of inefficient and costly artificial refrigeration technologies.However, most currently available radiative cooling systems cannot be changed dynamically andradiate a constant static amount of thermal power. Dynamically tunable adaptive radiativecooling systems will be a critical development to prolong the lifetime of spacecraft or improvethe efficiency of terrestrial cooling systems. Here we propose stretchable radiative coolingdesigns that can be substantially tuned by using the simple physical mechanism of mechanical strain. When their structure is stretched, the radiated power is significantly reduced. We developa modeling method that can simulate mechanical stretching combined with electromagnetic response to compute the tunable thermal emission of these new adaptive radiative coolingsystems. The presented photonically engineered structures can be used as coatings to achieveefficient adaptive thermal control of various objects in a cost-effective and environmentallyfriendly way. The proposed designs are much simpler to be realized than others found in theliterature and the best design achieves a high thermal emission power with a tunable range on theorder of 132 W/m2.

Andrew Butler↗
DOE OSTI2021

Nuclear Weapons Computational Physics [Slides]

This presentation provides an overview of computational physics, the role LANL played in the history of computational physics, and how computational physics differs at LANL. Next, the presentation addresses computational physics as part of the LANL weapons program. Finally, the computational physics structure at LANL is addressed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Analytical and finite element solutions of some problems using a viscoplastic model

The feasibility of using a viscoplastic model developed by Robinson to perform a nonlinear structural analysis was investigated. The paper presents analytical solutions for three classical problems: (1) a pressurized thick-walled cylinder, (2) a thin rotating disk, and (3) a pressurized thick-walled sphere. The analytical expressions derived for the stress and the strain rates for these components are general in nature as they consider both the mechanical and thermal loadings to be time-dependent. A computer program VISTAN (VIscoplastic STructural ANalyzer) was developed to obtain the stress and strain distributions. The finite element solutions for these problems are also presented. The numerical results pertaining to isothermal loading conditions are provided. The results obtained demonstrate the feasibility of using the viscoplastic model developed by Robinson to perform nonlinear structural analyses.

Arya, V. K.↗
NASA NTRS1988

Computational simulation of high temperature metal matrix composites cyclic behavior

A procedure was developed and is described which can be used to computationally simulate the cyclic behavior of high temperature metal matrix composites (HTMMC) and its degradation effects on the structural response. This procedure consists of HTMMC mechanics coupled with a multifactor interaction constituent material relationship and with an incremental iterative nonlinear analysis. The procedure is implemented in a computer code that can be used to computationally simulate the thermomechanical behavior of HTMMC starting from the fabrication process and proceeding through thermomechanical cycling, accounting for the interface/interphase region. Results show that combined thermal/mechanical cycling, the interphase, and in situ matrix properties have significant effects on the structural integrity of HTMMC.

Chamis, C. C.↗
DOE OSTI2024

Multiscale modeling-enabled design of multifunctional composites

This study aims to create a comprehensive model that considers multiple scales and physics for predicting the electromechanical behavior of fiber-reinforced composites enhanced with barium titanate (BaTiO3). In our earlier work, we have demonstrated that depositing BaTiO3 microparticles of 200-nm-diameter, on fiber surfaces during fiber-reinforced composite fabrication enhances mechanical strength, passive self-sensing, and energy harvesting properties. The key is to carefully control the microparticle concentration to prevent agglomeration. Since the particles are micron-sized, understanding how agglomeration affects the composites' electromechanical properties is crucial for guiding such multifunctional materials’ design. This study introduces a micromechanics-based approach to explore the impact of microparticle dispersion on the bulk composites' electromechanical properties. Insights gained from this investigation are applied in experiments, enabling accurate predictions of mechanical and self-sensing responses in BaTiO3-enhanced fiber-reinforced composites. Micro-level findings from this computational approach can be integrated into larger continuum models to comprehensively capture the electromechanical behavior of the composite structures at bulk scale. The proposed model is validated by comparing predictions with experimental results, accounting for the nonlinear mechanical and electromechanical behaviors of constituent materials. Consequently, this computational model serves as a digital platform for efficiently designing multifunctional composites.

Gupta, Sumit↗
NASA NTRS1991

Structure and functions of water-membrane interfaces and their role in proto-biological evolution

Among the most important developments in proto-biological evolution was the emergence of membrane-like structures. These are formed by spontaneous association of relatively simple amphiphilic molecules that would have been readily available in the primordial environment. The resulting interfacial regions between water and nonpolar interior of the membrane have several properties which made them uniquely suitable for promoting subsequent evolution. They can (1) selectively attract organic material and mediate its transport, (2) serve as simple catalysts for chemical reactions, and (3) promote the formation of trans-membrane electrical and chemical gradients which could provide energy sources for proto-cells. Understanding the structure of interfaces, their interactions with organic molecules and molecular mechanisms of their functions is an essential step to understanding proto-biological evolution. In our computer simulation studies, we showed that the structure of water at interfaces with nonpolar media is significantly different from that in the bulk. In particular, the average surface dipole density points from the vapor to the liquid. As a result, negative ions can approach the interface more easily than positive ions. Amphiphilic molecules composed of hydrocarbon conjugated rings and polar substituents (e.g., phenol) assume at the interface rigid orientations in which polar groups are buried in water while hydrocarbon parts are located in the nonpolar environment. These orientational differences are of special interest in connection with the ability of some of these molecules to efficiently absorb photons. Flexible molecules with polar substituents often adopt at interfaces conformations different from those in the bulk aquaeous solution and in the gas phase. As a result, in many instances both specificity and kinetics of chemical reactions in which these molecules can participate is modified by the presence of surfaces. Of special interest is the mechanism by which polar molecules are transferred across interface between water and a nonpolar medium. Our recent study showed that simple ionophores bind ions by the same mechanisms as ion channels and carriers from modern cells.

Pohorille, A.↗
NASA NTRS2010

Hidden Statistics Approach to Quantum Simulations

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Zak, Michail↗
DOE OSTI2022

Visible-Light-Driven, Iridium-Catalyzed Hydrogen Atom Transfer: Mechanistic Studies, Identification of Intermediates, and Catalyst Improvements

The harvesting of visible light is a powerful strategy for the synthesis of weak chemical bonds involving hydrogen that are below the thermodynamic threshold for spontaneous H 2 evolution. Piano-stool iridium hydride complexes are effective for the bluelight- driven hydrogenation of organic substrates and contrathermodynamic dearomative isomerization. In this work, a combination of spectroscopic measurements, isotopic labeling, structure–reactivity relationships, and computational studies has been used to explore the mechanism of these stoichiometric and catalytic reactions. Photophysical measurements on the iridium hydride catalysts demonstrated the generation of long-lived excited states with principally metal-to-ligand charge transfer (MLCT) character. Transient absorption spectroscopic studies with a representative substrate, anthracene revealed a diffusion-controlled dynamic quenching of the MLCT state. The triplet state of anthracene was detected immediately after the quenching events, suggesting that triplet–triplet energy transfer initiated the photocatalytic process. The key role of triplet anthracene on the post-energy transfer step was further demonstrated by employing photocatalytic hydrogenation with a triplet photosensitizer and a HAT agent, hydroquinone. DFT calculations support a concerted hydrogen atom transfer mechanism in lieu of stepwise electron/proton or proton/electron transfer pathways. Kinetic monitoring of the deactivation channel established an inverse kinetic isotope effect, supporting reversible C(sp 2 )–H reductive coupling followed by rate-limiting ligand dissociation. Mechanistic insights enabled design of a piano-stool iridium hydride catalyst with a rationally modified supporting ligand that exhibited improved photostability under blue light irradiation. The complex also provided improved catalytic performance toward photoinduced hydrogenation with H 2 and contra-thermodynamic isomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Design Criteria for Low Profile Flange Calculations

An analytical method and a design procedure to develop flanged separable pipe connectors are discussed. A previously established algorithm is the basis for calculating low profile flanges. The characteristics and advantages of the low profile flange are analyzed. The use of aluminum, titanium, and plastics for flange materials is described. Mathematical models are developed to show the mechanical properties of various flange configurations. A computer program for determining the structural stability of the flanges is described.

Leimbach, K. R.↗
NASA NTRS1980

The thermal balance of Venus in light of the Pioneer Venus mission

Pioneer Venus orbiter and probes measured many of the properties of the Venus atmosphere which control its thermal balance and support its high surface temperature. Estimates based on orbiter data yield an effective radiating temperature of Venus of 228 + or - 5 K, corresponding to a solar emission of 153 + or - 13 W/sq cm. A mode of submicron particles is suggested as an important source of thermal opacity near the cloud tops to explain the orbiter and probe thermal flux measurements. A comparison of the measured solar flux profile with thermal fluxes computed from the measured temperature structure and composition shows that the greenhouse mechanism explains essentially all of the 500-K difference between the surface and radiating temperatures of Venus.

Tomasko, M. G.↗
NASA NTRS1990

Buckling analysis and test correlation of hat stiffened panels for hypersonic vehicles

The paper discusses the design, analysis, and test of hat stiffened panels subjected to a variety of thermal and mechanical load conditions. The panels were designed using data from structural optimization computer codes and finite element analysis. Test methods included the grid shadow moire method and a single gage force stiffness method. The agreement between the test data and analysis provides confidence in the methods that are currently being used to design structures for hypersonic vehicles. The agreement also indicates that post buckled strength may potentially be used to reduce the vehicle weight.

Percy, Wendy C.↗
NASA NTRS2005

Approximate Micromechanics Treatise of Composite Impact

A formalism is described for micromechanic impact of composites. The formalism consists of numerous equations which describe all aspects of impact from impactor and composite conditions to impact contact, damage progression, and penetration or containment. The formalism is based on through-the-thickness displacement increments simulation which makes it convenient to track local damage in terms of microfailure modes and their respective characteristics. A flow chart is provided to cast the formalism (numerous equations) into a computer code for embedment in composite mechanic codes and/or finite element composite structural analysis.

Chamis, Christos C.↗
NASA NTRS1973

Perform - A performance optimizing computer program for dynamic systems subject to transient loadings

A description and applications of a computer capability for determining the ultimate optimal behavior of a dynamically loaded structural-mechanical system are presented. This capability provides characteristics of the theoretically best, or limiting, design concept according to response criteria dictated by design requirements. Equations of motion of the system in first or second order form include incompletely specified elements whose characteristics are determined in the optimization of one or more performance indices subject to the response criteria in the form of constraints. The system is subject to deterministic transient inputs, and the computer capability is designed to operate with a large linear programming on-the-shelf software package which performs the desired optimization. The report contains user-oriented program documentation in engineering, problem-oriented form. Applications cover a wide variety of dynamics problems including those associated with such diverse configurations as a missile-silo system, impacting freight cars, and an aircraft ride control system.

Pilkey, W. D.↗