Search NASA⌕ Search

SEARCH · Search NASA

Results for “complexity analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Analysis of High Order Difference Methods for Multiscale Complex Compressible Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes with incremental studies was initiated. Here we further refine the analysis on, and improve the understanding of the adaptive numerical dissipation control strategy. Basically, the development of these schemes focuses on high order nondissipative schemes and takes advantage of the progress that has been made for the last 30 years in numerical methods for conservation laws, such as techniques for imposing boundary conditions, techniques for stability at shock waves, and techniques for stable and accurate long-time integration. We concentrate on high order centered spatial discretizations and a fourth-order Runge-Kutta temporal discretizations as the base scheme. Near the bound-aries, the base scheme has stable boundary difference operators. To further enhance stability, the split form of the inviscid flux derivatives is frequently used for smooth flow problems. To enhance nonlinear stability, linear high order numerical dissipations are employed away from discontinuities, and nonlinear filters are employed after each time step in order to suppress spurious oscillations near discontinuities to minimize the smearing of turbulent fluctuations. Although these schemes are built from many components, each of which is well-known, it is not entirely obvious how the different components be best connected. For example, the nonlinear filter could instead have been built into the spatial discretization, so that it would have been activated at each stage in the Runge-Kutta time stepping. We could think of a mechanism that activates the split form of the equations only at some parts of the domain. Another issue is how to define good sensors for determining in which parts of the computational domain a certain feature should be filtered by the appropriate numerical dissipation. For the present study we employ a wavelet technique introduced in as sensors. Here, the method is briefly described with selected numerical experiments.

Sjoegreen, Bjoern↗
DOE OSTI2019

Ligand Exchange/Scrambling Study of Gold(I)-Phosphine Complexes in the Solid Phase by DESI-MS Analysis

Only a few analytical techniques are available for the characterization of mechanochemical synthetic reaction products. We demonstrate here that DESI-MS is a powerful technique for this purpose, combining the selectivity of MS-based assays with the simplicity and in situ analysis capability of ambient ionization methods. In this work, we report that auranofin, a gold-based drug, and its precursor triethylphosphine gold(I) chloride undergo a complex array of ligand exchange/scrambling reactions with thiol-containing amino acids in the solid state. The products were readily characterized by DESI-MS analysis from the solid-phase reaction, clearly exhibiting ligand exchange and scrambling, with independent confirmation by solid state {sup 13}C-NMR. The thioglucose and triethylphosphine moieties exchanged with cysteine and its derivatives, whereas the glutathione replaced 2,3,4,6-tetra-O-acetyl-β-1-D-glucopyranose only. It was concluded that ligand exchange and scrambling reactions can be carried out in the solid state, and some of the unique products reported in this study can be conveniently prepared through mechanochemical synthesis in good yields (> 98%), as demonstrated by synthesis of (L-cysteinato-S)-triethylphosphine gold(I) from triethylphosphine gold(I) chloride and L-cysteine. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Novel data analysis method for obtaining better performance from a complex 3D-printed collimator

Additively manufactured scattered beam collimators are increasingly being employed to boost the sample to cell peak signal ratio in high pressure neutron diffraction studies because of manufacturing versatility and performance improvements. We study how the measured diffraction pattern is affected by the presence of a collimator downstream of the sample, and develop a novel protocol that provides more effective background rejection. This protocol takes into account critical performance-determinants that were identified in this study, namely: (i) effectively identifying the collimator pattern on the detector; (ii) understanding the dependence of this pattern on sample and cell composition; and (iii) accurately identifying and differentiating the different regions of the pattern on the detector based on the dependency of the cell or sample and finally (iv) resolving the intensities at regions of the detector where neutrons scattered from the sample are preferentially represented, in order to boost the sample to cell peak signal ratio. Application of this novel analysis protocol is shown to increase the collimator performance over the traditional method.

3D printing↗
NASA NTRS1993

Advanced X ray Astrophysics Facility-Imaging (AXAF-I) thermal analyses using Integrated Thermal Analysis System (ITAS) program

The complex geometry and stringent thermal requirements associated with the Advanced X-ray Astrophysics Facility - Imaging (AXAF-I) necessitate a detailed and accurate thermal analysis of the proposed system. A brief description of said geometry and thermal requirements is included. Among the tools considered for the aforementioned analysis is a PC-compatible version of the Integrated Thermal Analysis System (ITAS). Several bench-mark studies were performed to evaluate the capabilities of ITAS and to compare the corresponding results with those obtained using TRASYS and SINDA. Comparative studies were conducted for a typical Space Station module. Four models were developed using various combinations of the available software packages (i.e. ITAS, SINDA, and TRASYS). Orbital heating and heat transfer calculations were performed to determine the temperature distributions along the surfaces of this module. A comparison of the temperature distributions obtained for each of the four cases is presented. Results of this investigation were used to verify the different ITAS modules including those used for model generation, steady state and transient orbital heating analyses, radiative and convective heat flow analyses, and SINDA/TRASYS model translation. The results suggest that ITAS is well suited to subsequent analyses of the AXAF-I.

Ghaffarian, Benny↗
NASA NTRS1994

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

Gordon, Sanford↗
DOE OSTI2025

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach

Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations’ outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Topological Data Analysis for Particulate Gels

Soft gels, formed via the self-assembly of particulate materials, exhibit intricate multiscale structures that provide them with flexibility and resilience when subjected to external stresses. Here, this work combines particle simulations and topological data analysis (TDA) to characterize the complex multiscale structure of soft gels. Our TDA analysis focuses on the use of the Euler characteristic, which is an interpretable and computationally scalable topological descriptor that is combined with filtration operations to obtain information on the geometric (local) and topological (global) structure of soft gels. We reduce the topological information obtained with TDA using principal component analysis (PCA) and show that this provides an informative low-dimensional representation of the gel structure. We use the proposed computational framework to investigate the influence of gel preparation (e.g., quench rate, volume fraction) on soft gel structure and to explore dynamic deformations that emerge under oscillatory shear in various response regimes (linear, nonlinear, and flow). Our analysis provides evidence of the existence of hierarchical structures in soft gels, which are not easily identifiable otherwise. Moreover, our analysis reveals direct correlations between topological changes of the gel structure under deformation and mechanical phenomena distinctive of gel materials, such as stiffening and yielding. In summary, we show that TDA facilitates the mathematical representation, quantification, and analysis of soft gel structures, extending traditional network analysis methods to capture both local and global organization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Development of Direct Injection/Ionization Mass Spectrometry Methods for Whole Molecule Characterization

The objective of this work is to adapt ambient ionization mass spectrometry (AMS) techniques for the rapid analysis of intact uranium complexes, stable strontium, cerium, and explosive compounds. The methods used were “soft ionization” techniques, which facilitate the detection of whole molecule complexes. The soft ionization mass spectrometry (MS) techniques that were investigated include paper spray ionization (PSI), matrix-assisted ionization (MAI), electrospray ionization (ESI) and direct analysis in real time (DART). For the first time, PSI-MS methods were successfully developed for whole molecule uranium-containing analytes (uranyl acetate, uranyl nitrate, and uranyl-tributylphosphate complexes). This was also the first demonstration of uranium complex detection and characterization and one of the few examples of inorganic analysis using MAI techniques. Proof of concept experiments also putatively identified matrix-derived ions and ion complexes that have not previously been described in the literature. Additionally, PSI-MS on cotton swipe samples doped with a multi-element standard containing μg levels of U, Bi, Pb, Cd, Fe, and Zn were directly analyzed without purification, representing a major improvement over existing methods. Both PSI and MAI methods demonstrated limits of detection (LODs) in the 10 - 100’s ng for various uranyl species within a range of 10’s ppm - 100’s ppb, dependent on analytical method and analyte species. AMS methods were also developed for other inorganics, including Ce and Sr, and organic explosive residues to address specific challenges in environmental monitoring and forensics. Further refinement and qualification of the AMS techniques developed within this effort would lead to significant cost reduction and timeliness by facilitating the triage and queueing of samples for subsequent more sensitive and time-consuming analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1990

Analysis and design of algorithm-based fault-tolerant systems

An important consideration in the design of high performance multiprocessor systems is to ensure the correctness of the results computed in the presence of transient and intermittent failures. Concurrent error detection and correction have been applied to such systems in order to achieve reliability. Algorithm Based Fault Tolerance (ABFT) was suggested as a cost-effective concurrent error detection scheme. The research was motivated by the complexity involved in the analysis and design of ABFT systems. To that end, a matrix-based model was developed and, based on that, algorithms for both the design and analysis of ABFT systems are formulated. These algorithms are less complex than the existing ones. In order to reduce the complexity further, a hierarchical approach is developed for the analysis of large systems.

Nair, V. S. Sukumaran↗
DOE OSTI2023

Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes

A systematic electronic structure analysis was conducted for M(L) n molecular electrides and their corresponding alkalide units M(L) n @M' (M/M' = Na, K; L = Tren, Azacryptand, TriPip222; n = 1, 2). All complexes belong to the “superalkali” category due to their low ionization potentials. The saturated molecular electrides display M+(L) n - form with a greatly diffuse quasispherical electron cloud. They were identified as “superatoms” considering the contours of populating atomic-type molecular orbitals. The observed superatomic Aufbau order of M(Tren) 2 is 1S, 1P, 1D, 1F, 2S, 2P, and 1G and it is consistent with those of M(Azacryptand) and M(TriPip222) up to the analyzed 1F level. Their excitation energies decrease gradually moving from M(Tren) 2 to M(Azacryptand) and to M(TriPip222). The studied alkalide complexes carry [M(L) n ] + @M' - ionic structure and their dissociation energies vary in the sequence of K(L) n @Na > Na(L) n @Na > K(L) n @K > Na(L) n @K. Similar to molecular electrides, the anions of alkalide units occupy electrons in diffuse Rydberg-like orbitals. In this work, excited states of [M(L) n @M'] 0/+/- and their trends are also analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Experimental and Theoretical Comparison of Transition-Metal and Actinide Tetravalent Schiff Base Coordination Complexes

A series of homoleptic tetravalent transition-metal and actinide Schiff-base coordination complexes, ML 2 {M = Zr, Hf, Th, U; L = N,N'-bis[(4,4'-diethylamino)salicylidene]-1,2-phenylenediamine}, have been synthesized that feature a rigid phenyl backbone. These complexes create the opportunity for comparing a series of complexes containing metal cations in the formal IV+ oxidation state by structural, spectroscopic, and theoretical analysis that also incorporate the previously reported Ce(IV) and Pu(IV) analogues. X-ray crystallographic analysis reveals that all complexes are isomorphous and feature a co-facial ligand geometry. TD-DFT and other quantum mechanical methods were used to explore bonding differences across between the complexes, and resulting calculated absorbance spectra for ML 2 are in good agreement with the experimental data. The computational results also suggest that U(IV) and Pu(IV) analogs have more covalent character in their bonding than found with the other metal cations reported here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Extension of vibrational power flow techniques to two-dimensional structures

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or Finite Element Analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid- frequencies between the optimum frequency regimes for FEA and SEA. Power flow analysis has in general been used on one-dimensional beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to two-dimensional plate like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Cuschieri, J. M.↗
NASA NTRS1987

Power flow analysis of an L-shaped plate structure

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or finite element analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid frequencies between the optimum frequency regimes for FEA and SEA. Power flow analysis has in general been used on one-dimensional beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to two-dimensional plate like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Cuschieri, J. M.↗
NASA NTRS1988

Extension of vibrational power flow techniques to two-dimensional structures

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or finite element analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid frequencies between the optimum frequency regimes for SEA and FEA. Power flow analysis has in general been used on 1-D beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to 2-D plate-like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA results at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Cuschieri, Joseph M.↗
NASA NTRS1989

Mass analysis for the Space Station ECLSS using the balance spreadsheet method

The balance spreadsheet method is applied to mass analysis of the Environmental Control and Life Support System (ECLSS). The spreadsheet layout reduces the complexity of the ECLSS analysis by concisely defining the sources, sinks, and net changes in mass for each fluid. The analysis method is illustrated by using information from the latest Space Station ECLSS Architectural Control Documents and a given Space Station assembly sequence. The analysis results are plotted and discussed.

Chu, Wen-Ho↗
NASA NTRS2008

Risk Analysis for Resource Planning Optimization

The main purpose of this paper is to introduce a risk management approach that allows planners to quantify the risk and efficiency tradeoff in the presence of uncertainties, and to make forward-looking choices in the development and execution of the plan. Demonstrate a planning and risk analysis framework that tightly integrates mathematical optimization, empirical simulation, and theoretical analysis techniques to solve complex problems.

resource planning optimization↗
DOE OSTI2024

Tetranuclear Polypyridylruthenium(II) Complexes as Selective Nucleic Acid Stains for Flow Cytometric Analysis of Monocytic and Epithelial Lung Carcinoma Large Extracellular Vesicles

Selective staining of extracellular vesicles (EVs) is a major challenge for diagnostic and therapeutic applications. Herein, the EV labeling properties of a new class of tetranuclear polypyridylruthenium(II) complexes, Rubb7-TNL and Rubb7-TL, as phosphorescent stains are described. These new stains have many advantages over standard stains to detect and characterize EVs, including: high specificity for EV staining versus cell staining; high phosphorescence yields; photostability; and a lack of leaching from EVs until incorporation with target cells. As an example of their utility, large EVs released from control (basal) or lipopolysaccharide (LPS)-stimulated THP-1 monocytic leukemia cells were studied as a model of immune system EVs released during bacterial infection. Key findings from EV staining combined with flow cytometry were as follows: (i) LPS-stimulated THP-1 cells generated significantly larger and more numerous large EVs, as compared with those from unstimulated cells; (ii) EVs retained native EV physical properties after staining; and (iii) the new stains selectively differentiated intact large EVs from artificial liposomes, which are models of cell membrane fragments or other lipid-containing debris, as well as distinguished two distinct subpopulations of monocytic EVs within the same experiment, as a result of biochemical differences between unstimulated and LPS-stimulated monocytes. Comparatively, the staining patterns of A549 epithelial lung carcinoma-derived EVs closely resembled those of THP-1 cell line-derived EVs, which highlighted similarities in their selective staining despite their distinct cellular origins. This is consistent with the hypothesis that these new phosphorescent stains target RNA within the EVs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluating Cryo–TEM Reconstruction Accuracy of Self–Assembled Polymer Nanostructures

Cryogenic transmission electron microscopy (cryo–TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA–reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo–TEM 3D reconstructions of self–assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. In conclusion, these findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials.

36 MATERIALS SCIENCE↗