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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges

Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state-of-the-art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

Global optimization, Chemical clusters, Artificial↗
NASA NTRS1985

Advanced stress analysis methods applicable to turbine engine structures

Advanced stress analysis methods applicable to turbine engine structures are investigated. Constructions of special elements which containing traction-free circular boundaries are investigated. New versions of mixed variational principle and version of hybrid stress elements are formulated. A method is established for suppression of kinematic deformation modes. semiLoof plate and shell elements are constructed by assumed stress hybrid method. An elastic-plastic analysis is conducted by viscoplasticity theory using the mechanical subelement model.

Pian, T. H. H.↗
NASA NTRS1957

A second-order shock-expansion method applicable to bodies of revolution near zero lift

A second-order shock-expansion method applicable to bodies of revolution is developed by the use of the predictions of the generalized shock-expansion method in combination with characteristics theory. Equations defining the zero-lift pressure distributions and the normal-force and pitching-moment derivatives are derived. Comparisons with experimental results show that the method is applicable at values of the similarity parameter, the ratio of free-stream Mach number to nose fineness ratio, from about 0.4 to 2.

Source record↗
NASA NTRS1999

A TRMM Rainfall Estimation Method Applicable to Land Areas

Methods developed to estimate rain rate on a footprint scale over land with the satellite-borne multispectral dual-polarization Special Sensor Microwave Imager (SSM/1) radiometer have met with limited success. Variability of surface emissivity on land and beam filling are commonly cited as the weaknesses of these methods. On the contrary, we contend a more significant reason for this lack of success is that the information content of spectral and polarization measurements of the SSM/I is limited. because of significant redundancy. As a result, the complex nature and vertical distribution C, of frozen and melting ice particles of different densities, sizes, and shapes cannot resolved satisfactorily. Extinction in the microwave region due to these complex particles can mask the extinction due to rain drops. Because of these reasons, theoretical models that attempt to retrieve rain rate do not succeed on a footprint scale. To illustrate the weakness of these models, as an example we can consider the brightness temperature measurement made by the radiometer in the 85 GHz channel (T85). Models indicate that T85 should be inversely related to the rain rate, because of scattering. However, rain rate derived from 15-minute rain gauges on land indicate that this is not true in a majority of footprints. This is also supported by the ship-borne radar observations of rain in the Tropical Oceans and Global Atmosphere Coupled Ocean-Atmosphere Response Experiment (TOGA-COARE) region over the ocean. Based on these observations. we infer that theoretical models that attempt to retrieve rain rate do not succeed on a footprint scale. We do not follow the above path of rain retrieval on a footprint scale. Instead, we depend on the limited ability of the microwave radiometer to detect the presence of rain. This capability is useful to determine the rain area in a mesoscale region. We find in a given rain event that this rain area is closely related to the mesoscale-average rain rate. Based on this observation, in this study we have developed a method to estimate the mesoscale-average rain rate over land utilizing microwave radiometer data. Because of the high degree of geographic and seasonal variability in the nature and intensity of rain, this method requires some tuning with 15-minute rain gauge data on land. After tuning the method, it can be applied to an independent set of rain events that are close in time and space. We find that the mesoscale rain rates retrieved over the period of a month on land with this method shows a correlation of about 0.85 with respect to the surface rain-gauge observations. This mesoscale-average rain rate estimation method can be useful to extend the spatial and temporal coverage of the rainfall data provided by the Precipitation Radar on board the Tropical Rainfall Measuring Mission (TRMM) satellite.

Prabhakara, C.↗
NASA NTRS1991

Advanced stress analysis methods applicable to turbine engine structures

The following tasks on the study of advanced stress analysis methods applicable to turbine engine structures are described: (1) constructions of special elements which contain traction-free circular boundaries; (2) formulation of new version of mixed variational principles and new version of hybrid stress elements; (3) establishment of methods for suppression of kinematic deformation modes; (4) construction of semiLoof plate and shell elements by assumed stress hybrid method; and (5) elastic-plastic analysis by viscoplasticity theory using the mechanical subelement model.

Pian, Theodore H. H.↗
NASA NTRS1981

The B/K/ method - Application to methylene

The B(K) method is compared with conventional Configuration Interaction (CI) and other perturbation methods for the 3B1 and 1A1 states of methylene. Use of Rayleigh-Schroedinger perturbation theory for construction of an effective Hamiltonian is seen to be more accurate for estimating the full CI energy limit.

Davidson, E. R.↗
NASA NTRS1988

Nonconforming mortar element methods: Application to spectral discretizations

Spectral element methods are p-type weighted residual techniques for partial differential equations that combine the generality of finite element methods with the accuracy of spectral methods. Presented here is a new nonconforming discretization which greatly improves the flexibility of the spectral element approach as regards automatic mesh generation and non-propagating local mesh refinement. The method is based on the introduction of an auxiliary mortar trace space, and constitutes a new approach to discretization-driven domain decomposition characterized by a clean decoupling of the local, structure-preserving residual evaluations and the transmission of boundary and continuity conditions. The flexibility of the mortar method is illustrated by several nonconforming adaptive Navier-Stokes calculations in complex geometry.

Maday, Yvon↗
NASA NTRS1990

Optical scattering methods applicable to drops and bubbles

An overview of optical scattering properties of drops and bubbles is presented. The properties lead to unconventional methods for optically monitoring the size or shape of a scatterer and are applicable to acoustically levitated objects. Several of the methods are applicable to the detection and measurement of small amplitude oscillations. Relevant optical phenomena include: (1) rainbows; (2) diffraction catastrophes from spheroids; (3) critical angle scattering; (4) effects of coatings; (5) glory scattering; and (6) optical levitation.

Marston, Philip L.↗
DOE OSTI2021

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

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

Numerical results for extended field method applications

This paper presents the numerical results obtained when a new method of analysis, called the extended field method, was applied to several thin plate problems including one with non-rectangular geometry, and one problem involving both beams and a plate. The numerical results show that the quality of the single plate solutions was satisfactory for all cases except those involving a freely deflecting plate corner. The results for the beam and plate structure were satisfactory even though the structure had a freely deflecting corner.

Donaldson, B. K.↗
NASA NTRS2015

Survey and Assessment of Crew Performance Evaluation Methods Applicable to Human Spacecraft Design

Space is an unforgiving environment where the actions of the crew play a critical role in their health and safety. Given the limited number of crewmembers typically onboard a spacecraft and the multitude of complex systems they must operate, the performance of each individual is of paramount importance. Spacecraft habitat layout and operations are two main drivers affecting crew performance efficiency. Having the capability to analyze and compare crew performance across various spacecraft configurations can help identify improvements early in the conceptual design process where changes are less costly to implement, ultimately reducing overall project costs and improving long-term operations of the system. Currently, there are few comprehensive methods readily available for evaluating crew integration within a spacecraft in the conceptual design phase. In order to address this shortcoming, the goal of this work was to analyze various specialized evaluation methods found in analogous industries that have potential application to human spacecraft design. A survey of more than 400 human performance evaluation methods was completed. Over twenty different attributes were identified for each method and a variety of analyses were conducted to characterize and evaluate their potential use for assessing human spacecraft design options. The analysis revealed a particular deficiency of quantitative evaluation methods that are applicable early in the systems engineering design phase. It also identified five existing methods that could be supplemented to achieve the needs of an early design evaluation method. Additional discussion describes potential issues that must be overcome when developing a method specific for use in human spacecraft evaluations.

crew performance↗
NASA NTRS1988

Superelement methods applications to micromechanics of high temperature metal matrix composites

Adaptation of the superelement finite-element method for micromechanics of continuous fiber high temperature metal matrix composites (HT-MMC) is described. The method is used to predict the thermomechanical behavior of P100-graphite/copper composites using MSC/NASTRAN and it is also used to validate those predicted by using an in-house computer program designed to perform micromechanics for HT-MMC. Typical results presented in the paper include unidirectional composite thermal properties, mechanical properties, and microstresses.

Caruso, J. J.↗
NASA NTRS1996

A New Coarsening Operator for the Optimal Preconditioning of the Dual and Primal Domain Decomposition Methods: Application to Problems with Severe Coefficient Jumps

We present an optimal preconditioning algorithm that is equally applicable to the dual (FETI) and primal (Balancing) Schur complement domain decomposition methods, and which successfully addresses the problems of subdomain heterogeneities including the effects of large jumps of coefficients. The proposed preconditioner is derived from energy principles and embeds a new coarsening operator that propagates the error globally and accelerates convergence. The resulting iterative solver is illustrated with the solution of highly heterogeneous elasticity problems.

Farhat, Charbel↗
NASA NTRS1987

Robust eigenstructure assignment by a projection method: Application using multiple optimization criteria

New ideas which lead to feedback control laws for large flexible structures which are insensitive to model uncertainty are presented. A pole placement method is presented which leads to near-unitary closed loop eigenvectors, and a new method is introduced to design the control while simultaneously considering three competing measures of optimality. Robustness versus Integral algorithms are applicable to at least moderately high-dimensioned systems. In the present discussion, controls for two coupled flexible bodies are considered. A 6x24 gain matrix is designed to control a 12 modes system using 6 actuators. Researchers also developed control laws for the R2P2 simulator at Martin Marietta; in this case 3 actuators are used to control a 12th order system. Simulation studies indicate that researchers indeed achieved robust designs without significant difficulties associated with spillover into the uncontrolled modes. Here, several key ideas and numerical results are given. In the references, details of the formulation, discussions of salient features, and connection to the availiable literature are given.

Junkins, J. L.↗
DOE OSTI2023

Influence of Application Method on Disinfectant Byproduct Formation during Indoor Bleach Cleaning: A Case Study on Phenol Chlorination

Modern disinfection methods increasingly utilize droplet dispersal as a means of delivering disinfectant within an indoor space. Such an application produces droplets over wide size ranges, some of which may remain airborne for minutes to hours while serving as small reaction environments. We report here the formation of chlorophenolic disinfection byproducts (DBPs) during the injection of bleach microdroplets into an environmental chamber. These reactions within airborne microdroplets are driven by phenol dissolution and availability, and the observed DBPs span multiple generations of chlorination chemistry. DBPs representing successive chlorine addition to the phenol ring are initially observed (mono-, di-, and trichlorophenol), followed by DBPs that lack aromaticity (2,6-dichlorobenzoquinone and 2,4,4,6-tetrachloro-2,5-cyclohexadienone, among others). Chlorophenolic DBPs have not been reported during prior work examining indoor bleach cleaning and we attribute their observation in this work to the dispersal of disinfectant microdroplets rather than traditional mopping or wiping with a bulk aqueous solution on an indoor surface. Airborne microdroplets represent unique reaction and volatilization environments and unique exposure pathways to DBPs, via direct compound inhalation as well as the inhalation of DBP-containing microdroplets. The observed DBPs (particularly 2,6-dichlorobenzoquinone) have previously been linked to adverse health effects in humans through either direct toxicity or as precursors to other DBPs with adverse health effects. In conclusion, these measurements suggest that more work is needed to understand potential DBP formation and human exposure within a variety of indoor environments where disinfection techniques that generate airborne microdroplets are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗