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NASA NTRS2009

Loss Factor Estimation Using the Impulse Response Decay Method on a Stiffened Structure

High-frequency vibroacoustic modeling is typically performed using energy-based techniques such as Statistical Energy Analysis (SEA). Energy models require an estimate of the internal damping loss factor. Unfortunately, the loss factor is difficult to estimate analytically, and experimental methods such as the power injection method can require extensive measurements over the structure of interest. This paper discusses the implications of estimating damping loss factors using the impulse response decay method (IRDM) from a limited set of response measurements. An automated procedure for implementing IRDM is described and then evaluated using data from a finite element model of a stiffened, curved panel. Estimated loss factors are compared with loss factors computed using a power injection method and a manual curve fit. The paper discusses the sensitivity of the IRDM loss factor estimates to damping of connected subsystems and the number and location of points in the measurement ensemble.

Cabell, Randolph↗

DOE OSTI2022

Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis

Catalysis from single active sites is analyzed using methods developed from single molecule kinetics. Using a stochastic Markov state description, the observable properties of general catalytic networks of reactions are expressed using an eigenvalue decomposition of the transition matrix for the Markov process. By the use of a sensitivity analysis, the necessary eigenvalues and eigenvectors are related to the energies of controlling barriers and wells located along the reaction routes. A generalization of the energetic span theory allows the eigenvalues to be computed from several activation energies corresponding to distinct barrier-well pairings. The formalism is demonstrated accurately for model problems for a physically realistic mechanism for an alkene hydrogenation reaction on a single atom catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Kinetics Modeling for Design of Continuous Enzymatic Hydrolysis

Enzymatic hydrolysis of cellulose to monomeric sugars continues to be a limiting step in cost-effectively producing sugar and fermentation-based biofuels from biomass. In particular, the high cost of enzymes coupled with the long time-scale of reaction pose challenges to economic viability. Performing enzymatic hydrolysis in a continuous mode with enzyme recycle may provide a path towards substantially reduced costs for sugar production, but design and analysis are complicated by a lack of suitable kinetics models. Computationally attainable models, such as fractal-based models, require knowledge of the reaction-history of the biomass, and are thus only suitable for describing the batch reactions from which they are derived. Fundamental models, while potentially more generalizable, are often too computationally intensive to use in process or reactor modeling. In this work, a phenomenological rate model is proposed based on a two-phase substrate representation. Good agreement is seen between batch and continuous enzymatic hydrolysis (CEH) experiment data, which validates the model and enables us to solve for reactor design parameters, such as CEH reactor size and stream flow rates, based on process variables like yield. This model is integrated with techno-economic analysis software to explore economic sensitivities. Important design optimizations and tradeoffs are identified and quantified, including the relative cost imposed by rate slowdown from sugar inhibition versus the cost to remove and concentrate sugars at a lower concentration. It also identifies, high-leverage avenues for further exploration, such as increasing the maximum feasible solids concentration, and sustaining high membrane flux and reliability.

09 BIOMASS FUELS↗

NASA NTRS1993

Sensitivity analysis of flutter response of a typical section and a wing in transonic flow

A sensitivity analysis of flutter response of a two-degree of freedom airfoil with plunging and pitching degrees of freedom in transonic flow was performed using a state-space representation of the unsteady aerodynamic behavior. The structural equations of motion of the airfoil with bending and torsional degrees of freedom are coupled to the unsteady airloads, and the aeroelastic system so modeled is solved as an eigenvalue problem to determine the stability. The results of eigenanalysis showed good agreement with flutter calculations performed using a time-integration of the aeroelastic equations. The sensitivities of the flutter speed with respect to the mass and stiffness parameters wee computed by both the analytical and finite difference methods, showing excellent agreement.

Kapania, Rakesh K.↗

NASA NTRS2010

Predicting Failure Progression and Failure Loads in Composite Open-Hole Tension Coupons

Failure types and failure loads in carbon-epoxy [45n/90n/-45n/0n]ms laminate coupons with central circular holes subjected to tensile load are simulated using progressive failure analysis (PFA) methodology. The progressive failure methodology is implemented using VUMAT subroutine within the ABAQUS(TradeMark)/Explicit nonlinear finite element code. The degradation model adopted in the present PFA methodology uses an instantaneous complete stress reduction (COSTR) approach to simulate damage at a material point when failure occurs. In-plane modeling parameters such as element size and shape are held constant in the finite element models, irrespective of laminate thickness and hole size, to predict failure loads and failure progression. Comparison to published test data indicates that this methodology accurately simulates brittle, pull-out and delamination failure types. The sensitivity of the failure progression and the failure load to analytical loading rates and solvers precision is demonstrated.

Arunkumar, Satyanarayana↗

DOE OSTI2022

Pyomo.DOE: An open-source package for model-based design of experiments in Python

Predictive mathematical models are a cornerstone of science and engineering. Yet selecting, calibrating, and validating said science-based models often remains an art in practice. Model-based design of experiments (MBDoE) provides a systematic framework to maximize information gain from experiments while minimizing time and resource costs. But MBDoE remains limited to niche application areas, in part because practitioners must integrate expertise in statistics, computational optimization, and modeling. To help reduce this barrier, we introduce Pyomo.DOE, an open-source package for MBDoE. Pyomo.DOE uses a nonlinear sensitivity analysis code k_aug to quickly approximate the Fisher information matrix and leverages a new stochastic programming abstraction. We demonstrate Pyomo.DOE with the first application of MBDoE to fixed-bed breakthrough experiments, which highlights the power of Pyomo.DOE to quantify the value of experimental modifications a priori for large-scale partial differential-algebraic equation (PDAE) models. Here we also provide a mathematical primer on MBDoE targeted at general chemical engineers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

An antibody-free platform for multiplexed, sensitive quantification of protein biomarkers in complex biomatrices

Sensitive, multiplexed protein quantification remains challenging despite recent advancements in LC-MS assays for targeted protein biomarker quantification. High-sensitivity protein biomarker measurements usually require immuno-affinity enrichment of target protein; a process which is highly dependent on capture reagent and limited in capability to measure multiple analytes. Herein, we report a novel antibody-free platform, which measures multiple biomarkers from complex matrices employing a strategically optimized solid-phase extraction cleanup and orthogonal multidimensional LC-MS. Eight human protein biomarkers with different specifications were spiked into canine plasma as a model investigation system. The developed strategy achieved the desired sensitivity, robustness, and throughput via the following steps: (1) post digestion mixed-mode cation exchange-reverse phase SPE enrichment cleaned up the sample initially; (2) rapid, high-pH peptide fractionation further eliminated background components efficiently while selectively enriched signature peptides (SP) to provide sufficient sensitivity for multiple targets; and (3) trapping-micro-LC-MS analysis delivered high sensitivity comparable to a nano-LC-MS method but with much better robustness and throughput for the final analysis. Compared with a conventional LC-MS assay with direct protein digestion and limited clean-up, analysis with this antibody-free platform improved the LLOQ by 1–2 orders of magnitude for the eight protein biomarkers, reaching as low as 5 ng/mL in plasma, with feasible robustness and throughput. In conclusion, this platform was applied for the quantification of biomarkers of respiratory conditions in patients with various lung diseases, demonstrating real-world applicability.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1995

FTIR instrumentation to monitor vapors from Shuttle tile waterproofing materials

The Space Shuttle Thermal Protection System (TPS) tiles and blankets are waterproofed using DimethylEthoxySilane (DMEX) in the Orbiter Processing Facilities (OPF). DMES has a Threshold Limit Value (TLV) for exposure of personnel to vapor concentration in air of 0.5 ppm. The OPF high bay cannot be opened for normal work after a waterproofing operation until the DMES concentration is verified by measurement to be below the TLV. On several occasions the high bay has been kept closed for up to 8 hours following waterproofing operations due to high DMES measurements. In addition, the Miran 203 and Miran 1 BX infrared analyzers calibrated at different wavelengths gave different readings under the same conditions. There was reason to believe that some of the high DMES concentration readings were caused by interference form water and ethanol vapors. The Toxic Vapor Detection Laboratory (TVDL) was asked to test the existing DMES instruments and identify the best qualified instrument. In addition the TVDL was requested to develop instrumentation to ensure the OPF high bay could be opened safely as soon as possible after a waterproofing operation. A Fourier Transform Infrared (FTIR) spectrophotometer instrument developed for an earlier project was reprogrammed to measure DMES vapor along with ethanol, water, and several common solvent vapors. The FTIR was then used to perform a series of laboratory and field tests to evaluate the performance of the single wavelength IR instruments in use. The results demonstrated that the single wavelength IR instruments did respond to ethanol and water vapors, more or less depending on the analytical IR wavelength selected. The FTIR was able to separate the responses to DMES, water and ethanol, and give consistent readings for the DMES vapor concentration. The FTIR was then deployed to the OPF to monitor real waterproofing operations. The FTIR was also used to measure the time for DMES to evaporate from TPS tile under a range of humidity conditions in controlled laboratory tests. The combination of laboratory and field tests with the FTIR instrument demonstrated superior sensitivity, ability to reject interference from water and ethanol vapors, ruggedness to be transported from the lab to the OPF and set up without special procedures or degradation of performance. The multiple component vapor analysis algorithm was developed at KSC and incorporates automatic baseline correction and shape fitting of the spectra. The analysis for DMES, TetraMethylDiSiloxane (TMDS), ethanol, methanol, isopropanol, and baseline parameters uses 161 points per sample at 4 cm(exp -1) resolution, and processes an eight scan sample every ten seconds. The standard deviation of the measurements is 0.013 ppm and the upper linear limit is 125 ppm DMES. Based on successful demonstration of capabilities we produced three mobile instrument carts to be used in each OPF to support future waterproofing operations. The design and building of the 'DMES Carts' were accomplished in Fiscal year 1995.

Mattson, C. B.↗

NASA NTRS1996

Thermal Model of the Promoted Combustion Test

Flammability of metals in high pressure, pure oxygen environments, such as rocket engine turbopumps, is commonly evaluated using the Promoted Combustion Test (PCT). The PCT emphasizes the ability of an ignited material to sustain combustion, as opposed to evaluating the sample's propensity to ignite in the first place. A common arrangement is a rod of the sample material hanging in a chamber in which a high pressure, pure oxygen environment is maintained. An igniter of some energetically combusting material is fixed to the bottom of the rod and fired. This initiates combustion, and the sample burns and melts at its bottom tip. A ball of molten material forms, and this ball detaches when it grows too large to be supported by surface tension with the rod. In materials which do not sustain combustion, the combustion then extinguishes. In materials which do sustain combustion, combustion re-initiates from molten residue left on the bottom of the rod, and the melt ball burns and grows until it detaches again. The purpose of this work is development of a PCT thermal simulation model, detailing phase change, melt detachment, and the several heat transfer modes. Combustion is modeled by a summary rate equation, whose parameters are identified by comparison to PCT results. The sensitivity of PCT results to various physical and geometrical parameters is evaluated. The identified combustion parameters may be used in design of new PCT arrangements, as might be used for flammability assessment in flow-dominated environments. The Haynes 214 nickel-based superalloy, whose PCT results are applied here, burns heterogeneously (fuel and oxidizer are of different phases; combustion takes place on the fuel surface). Heterogeneous combustion is not well understood. (In homogeneous combustion, the metal vaporizes, and combustion takes place in an analytically treatable cloud above the surface). Thermal modeling in heterogeneous combustion settings provides a means for linking test results more directly to detailed combustion mechanics, leading to improved data analysis, and improved understanding of heterogeneous combustion phenomena.

Jones, Peter D.↗

NASA NTRS2001

Nonlinear Analysis and Scaling Laws for Noncircular Composite Structures Subjected to Combined Loads

Results from an analytical study of the response of a built-up, multi-cell noncircular composite structure subjected to combined internal pressure and mechanical loads are presented. Nondimensional parameters and scaling laws based on a first-order shear-deformation plate theory are derived for this noncircular composite structure. The scaling laws are used to design sub-scale structural models for predicting the structural response of a full-scale structure representative of a portion of a blended-wing-body transport aircraft. Because of the complexity of the full-scale structure, some of the similitude conditions are relaxed for the sub-scale structural models. Results from a systematic parametric study are used to determine the effects of relaxing selected similitude conditions on the sensitivity of the effectiveness of using the sub-scale structural model response characteristics for predicting the full-scale structure response characteristics.

Hilburger, Mark W.↗

DOE OSTI2023

Initial Characterization and Optimization of the Liquid Sampling-Atmospheric Pressure Glow Discharge Ionization Source Coupled to an Orbitrap Mass Spectrometer for the Determination of Plutonium

Plutonium measurements are essential to the nuclear forensics and safeguards community. The liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma ionization source coupled with an Orbitrap mass spectrometer is a proven platform for uranium isotope ratio determinations. Here, this work expands the LS-APGD-Orbitrap platform capabilities by reporting the first-ever analysis of plutonium with the LS-APGD and the first-ever measurement of elemental plutonium with an Orbitrap mass spectrometer. This coupling has the potential to dramatically reduce the complex sample manipulations required for traditional analysis techniques employed for actinide isotope ratio determinations. As a first step toward the goal of simultaneous uranium and plutonium isotope ratio determinations, the initial characterization and optimization of the platform for the detection of plutonium are reported. Collision-induced dissociation modality settings were optimized to reduce water-related and other molecular clusters containing plutonium, maximizing 242 Pu 16 O 2 + responses. A design of experiments study was conducted to optimize the discharge conditions of the dual-electrode LS-APGD toward the responsivity of 242 Pu 16 O 2 +. The measurement sensitivity was determined from a Pu response curve, yielding a limit of detection of 10 fg (absolute) of total analyte when data was collected and processed with a Spectroswiss FTMS Booster X2 data acquisition system. Additionally, plutonium and uranium were measured in a simultaneous acquisition, and each analyte remained unaffected by the other. It is believed that the LS-APGD-Orbitrap platform could be a valuable addition to the nuclear forensics’ toolbox and, indeed, other scientific disciplines and regulatory communities in which rapid, high-resolution plutonium determinations are paramount.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Effects of thermocapillarity on an evaporating extended meniscus in microgravity

An analytical investigation of the effects of thermocapillarity on the flow field within and heat transfer from the extended meniscus region of a heated meniscus which is re-supplied by capillarity is presented. Microgravity conditions are considered. The analysis shows that even for extremely small temperature differences between the wall and the vapor (less than 1 mK) thermocapillary stresses at the liquid-vapor interface due to a non-uniform interfacial temperature drastically alters the flow field. At the same time, these stresses were shown to have only a slight effect on the heat transfer from the extended meniscus but increasing with an increasing temperature difference. Additionally, thermocapillary effects were shown to be sensitive to pore size. A criterion was established from a scaling analysis identifying the conditions necessary for thermocapillarity to affect the operation of capillary-pumped heat transport devices in microgravity. A critical Marangoni number and corresponding critical temperature difference between wall and vapor were identified.

Hallinan, Kevin P.↗

DOE OSTI2025

Catalytic resonance theory for parametric uncertainty of programmable catalysis

Microkinetic models are useful tools for screening catalytic materials; however, errors in their input parameters can lead to significant uncertainty in model predictions of catalyst performance. Here, in this work, we investigate the impact of linear scaling and Brønsted-Evans-Polanyi relation parametric uncertainty on microkinetic predictions of programmable-catalyst performance. Two case studies are considered: a generic A-to-B prototype reaction and the oxygen evolution reaction (OER). The results show that error-unaware models can accurately predict trends and, for the prototype reaction, values of optimal waveform parameters. The specific model parameters driving output uncertainty are identified via variance-based global sensitivity analysis. However, predictions of dynamic rate enhancement can decrease when uncertainty is propagated into the models. In both cases, we identify operating conditions where the programmable catalyst achieves a rate enhancement of at least one order of magnitude despite parametric uncertainty in the model, supporting programmable catalysis as a viable strategy for exceeding the Sabatier limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Process Feasibility Analysis of Waste Biomass Valorization to Biochar and Bio-Oil via Slow and Fast Pyrolysis

The United States has abundant biomass and waste feedstock to support the nation's energy addition and affordability targets. Pyrolysis, a thermochemical conversion process, decomposes lignocellulosic feedstocks into liquid, solid, and gaseous fuels that can contribute to the domestic production of biofuels, biopower, and bioproducts. Growing private sector interest in this technology is a key motivation for this comprehensive techno-economic process modeling analysis of a respective biorefinery that includes feedstock preprocessing, slow and fast pyrolysis, and product separation to bio-oil, biochar, and syngas hydrocarbons. Results show that biochar from slow pyrolysis could achieve minimum selling prices (MSPs) of $\$$188-$\$$260/t, competitive with reported market values, while bio-oil from fast pyrolysis is estimated to yield MSPs of $\$$6.49-$\$$9.68/GGE, approximately twice conventional fuel benchmarks. Sensitivity analysis identifies feedstock cost, product yield, and scale as primary cost drivers, while scenarios involving biochar carbon credits and high value applications may substantially improve economics. Overall, these results suggest that continued innovation in feedstock logistics, process integration, and market development will be critical to achieving economically viable and scalable bioproducts.

09 BIOMASS FUELS↗

NASA NTRS2001

Notch Sensitivity of Woven Ceramic Matrix Composites Under Tensile Loading: An Experimental, Analytical, and Finite Element Study

The stress concentrations associated with circular notches and subjected to uniform tensile loading in woven ceramic matrix composites (CMCs) have been investigated for high-efficient turbine engine applications. The CMC's were composed of Nicalon silicon carbide woven fabric in SiNC matrix manufactured through polymer impregnation process (PIP). Several combinations of hole diameter/plate width ratios and ply orientations were considered in this study. In the first part, the stress concentrations were calculated measuring strain distributions surrounding the hole using strain gages at different locations of the specimens during the initial portion of the stress-strain curve before any microdamage developed. The stress concentration was also calculated analytically using Lekhnitskii's solution for orthotropic plates. A finite-width correction factor for anisotropic and orthotropic composite plate was considered. The stress distributions surrounding the circular hole of a CMC's plate were further studied using finite element analysis. Both solid and shell elements were considered. The experimental results were compared with both the analytical and finite element solutions. Extensive optical and scanning electron microscopic examinations were carried out for identifying the fracture behavior and failure mechanisms of both the notched and notched specimens. The stress concentration factors (SCF) determined by analytical method overpredicted the experimental results. But the numerical solution underpredicted the experimental SCF. Stress concentration factors are shown to increase with enlarged hole size and the effects of ply orientations on stress concentration factors are observed to be negligible. In all the cases, the crack initiated at the notch edge and propagated along the width towards the edge of the specimens.

Haque, A.↗

NASA NTRS1979

The effects of strain and temperature on the dynamic properties of elastomers

This paper presents the results of a program of analysis and tests to determine the dynamic properties of elastomers as a function of strain and ambient temperature. Measurements were also made to determine the temperature distribution in the elastomer samples during the tests. These measured properties were compared with analytical predictions based on a visco-elastic model designed to take into account the self-heating of the materials as a function of strain. The test method used was well-established Base Excitation Resonant Mass Technique. The specimens tested were two cylindrical button compression specimens and a shear specimen. Strain was shown to be an important parameter in determining the dynamic properties of the elastomers. In general, these properties were much more sensitive to strain than to frequency. The self-heating effect was found to account for a portion of the strain sensitivity of these properties.

Darlow, M. S.↗

NASA NTRS2011

Multi-Dimensional Calibration of Impact Dynamic Models

NASA Langley, under the Subsonic Rotary Wing Program, recently completed two helicopter tests in support of an in-house effort to study crashworthiness. As part of this effort, work is on-going to investigate model calibration approaches and calibration metrics for impact dynamics models. Model calibration of impact dynamics problems has traditionally assessed model adequacy by comparing time histories from analytical predictions to test at only a few critical locations. Although this approach provides for a direct measure of the model predictive capability, overall system behavior is only qualitatively assessed using full vehicle animations. In order to understand the spatial and temporal relationships of impact loads as they migrate throughout the structure, a more quantitative approach is needed. In this work impact shapes derived from simulated time history data are used to recommend sensor placement and to assess model adequacy using time based metrics and orthogonality multi-dimensional metrics. An approach for model calibration is presented that includes metric definitions, uncertainty bounds, parameter sensitivity, and numerical optimization to estimate parameters to reconcile test with analysis. The process is illustrated using simulated experiment data.

Horta, Lucas G.↗

DOE OSTI2024

Small-scale signatures of primordial non-Gaussianity in k-nearest neighbour cumulative distribution functions

ABSTRACT Searches for primordial non-Gaussianity in cosmological perturbations are a key means of revealing novel primordial physics. However, robustly extracting signatures of primordial non-Gaussianity from non-linear scales of the late-time Universe is an open problem. In this paper, we apply k-Nearest Neighbour cumulative distribution functions, kNN-CDFs, to the quijote-png simulations to explore the sensitivity of kNN-CDFs to primordial non-Gaussianity. An interesting result is that for halo samples with $M_\mathrm{ h}\langle 10^{14}$ M$_\odot$ $h^{-1}$, the kNN-CDFs respond to equilateral PNG in a manner distinct from the other parameters. This persists in the galaxy catalogues in redshift space and can be differentiated from the impact of galaxy modelling, at least within the halo occupation distribution (HOD) framework considered here. kNN-CDFs are related to counts-in-cells and, through mapping a subset of the kNN-CDF measurements into the count-in-cells picture, we show that our results can be modelled analytically. A caveat of the analysis is that we only consider the HOD framework, including assembly bias. It will be interesting to validate these results with other techniques for modelling the galaxy–halo connection, e.g. (hybrid) effective field theory or semi-analytical methods.

Coulton, William R. (ORCID:0000000212973673)↗