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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Development of a continuous synthesis process for carbamazepine using validated in-line Raman spectroscopy and kinetic modelling for disturbance simulation

Mitigation of failure modes in the continuous synthesis (CS) of a drug substance (DS) has the potential to widen the adoption of continuous manufacturing (CM) technologies by the pharmaceutical industry. Here, this work demonstrates the development of a robust continuous process for the synthesis of carbamazepine (CBZ), an essential medicine as per the World Health Organization (WHO), facilitated by kinetic modelling and monitored by in-line Raman spectroscopy. Accurate kinetic modelling and the use of validated process analytical technology (PAT) models for quantitative measurement were found to play an important role in developing CS of drug substances. Kinetic data for the formation of CBZ from iminostilbene (ISB) were collected by batch reaction sampling and high-performance liquid chromatography (HPLC) analysis. A non-linear solver and iterative method was applied to determine two sets of Arrhenius parameters simultaneously for the reaction system by minimizing the standard error of the model fit. The start-up and dynamic equilibrium stages for the CS of CBZ using a continuous stirred tank reactor (CSTR) were modelled based on the batch kinetic data and employed to optimize conversion and simulate process disturbances. An in-line Raman spectroscopy method was successfully developed, validated, and integrated to determine the concentrations of CBZ and ISB within the operating range for the CS. The CS kinetic model was evaluated experimentally from startup to dynamic equilibrium over 10 residence times with monitoring by HPLC and in-line Raman spectroscopy. The developed kinetic model in tandem with in-line Raman spectroscopy successfully predicted disturbances due to changes in process variables and can serve as a useful tool in the future design of advanced process control strategies for the continuous synthesis of CBZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Inverse Method for Noninvasive Material Discrimination with Multienergy X-Ray Radiography

Active x-ray inspections have great potential for noninvasive detection of illicit materials. Dual-energy x-ray radiography, in particular, has been used to determine material composition by utilizing the energy-dependence of the x-ray attenuation coefficients. However, current implementations of this method are limited in their ability to determine the material composition of composite objects. Here, in this paper, we present an inverse algorithm that uses multienergy x-ray radiography data to noninvasively reconstruct the contents of a container. A critical feature of the current contribution is that material identification can be performed using conventional detectors and x-ray spectra with different endpoint energies produced by varying nothing more than the tube voltage. Adaptive regularization is used to increase the accuracy of material estimations from multienergy data sets. The utility of these methods is demonstrated with experimentally acquired radiographs obtained using a tunable x-ray source that produces spectra with endpoint energies of 100–450 keV. The object inspected is a scale model of a nuclear materials storage container composed of three-dimensional printed plastic and stainless-steel spheres inside a thin-walled steel container. Reconstructions of the steel sphere thicknesses are within a root-mean-square error of 0.37 cm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Development of a Practical Secondary Control for Hardware Microgrids

Practical, vendor-agnostic interoperability guidelines for the secondary control architecture of microgrids (MGs) with multiple grid-forming (GFM) inverter-based resources (IBRs) have not yet been developed. Therefore, this paper proposes a generic and vendor-agnostic secondary control architecture that operates with all GFM IBRs and synchronous generators. This secondary control does not require the use of additional measurement devices in the MG and utilizes the inherent communication systems of the GFM units, such as Modbus TCP/IP. The practical challenges of Modbus registers, such as packet loss and quantization error, and their detrimental impacts on secondary control actions are investigated. The proposed three-stage modification for any secondary control architecture to mitigate these impacts includes: 1) averaging the data read, 2) situational event-triggering of the controller, and 3) finite iteration of the controlling action. The proposed method is validated using a 3-..phi.., 480 V, 60 Hz, 500 kVA laboratory hardware microgrid with commercial two GFM IBRs and one diesel generator. The experimental results corroborates the fact the proposed modification in the secondary control architecture is advantageous for practical usage under erroneous measurements.

communication systems↗
DOE OSTI2022

Alternative analysis of the MINERVE ZPR oscillation experiments

Delayed neutrons are of fundamental importance in the field of nuclear reactor dynamics and control. However, the precursor yield fraction for a given nuclear reactor are dependent on the properties of the reactor. Thus, in-pile experiments, such as oscillation experiments are conducted in order to measure those values. In this work, an alternative analysis of the piston oscillation experiments that have been conducted in the MINERVE reactor in 2013 is performed. A new method which evolves effective terms that cancel out undesired drifts of the flux during the experiments is presented. The evaluation of the uncertainty on the values of the response function is also presented. Moreover, the effective delayed neutron fraction β{sub eff} is evaluated and is compared to results in previous works. As the analysis has led to an estimation of β{sub eff} with a large uncertainty, it has been deduced that the oscillation experiments that have been conducted in MINERVE are not a reliable method of experimentation to determine the value of β{sub eff} in the reactor and that the noise experiments are better suited for that purpose.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Study of Overfitting by Machine Learning Methods Using Generalization Equations

The training error of Machine Learning (ML) methods has been extensively used for performance assessment, and its low values have been used as a main justification for complex methods such as estimator fusion and ensembles, and hyper parameter tuning. We present two practical cases where independent tests indicate that the low training error is more of a reflection of over-fitting rather than the generalization ability. We derive a generic form of the generalization equations that separates the training error terms of ML methods from their epistemic terms that correspond to approximation and learnability properties. It provides a framework to separately account for both terms to ensure an overall high generalization performance. For regression estimation tasks, we derive conditions for performance enhancements achieved by hyper parameter tuning, and fusion and ensemble methods over their constituent methods. We present experimental measurements and ML estimates that illustrate the analytical results for the throughput profile estimation of a data transport infrastructure.

Rao, Nageswara↗
NASA NTRS1978

Statistical considerations in design of spacelab experiments

After making an analysis of experimental error sources, statistical models were developed for the design and analysis of potential Space Shuttle experiments. Guidelines for statistical significance and/or confidence limits of expected results were also included. The models were then tested out on the following proposed Space Shuttle biomedical experiments: (1) bone density by computer tomography; (2) basal metabolism; and (3) total body water. Analysis of those results and therefore of the models proved inconclusive due to the lack of previous research data and statistical values. However, the models were seen as possible guides to making some predictions and decisions.

Robinson, J.↗
NASA NTRS1986

A robust adaptive flightpath reconstruction technique

Computational schemes are presented that allow accurate reconstruction of an aircraft's flightpath in real-time. The reconstruction of the flightpath is formulated as a linear state reconstruction problem, which can be solved via Kalman filtering (KF) techniques. This imposes some conditions upon the flight-test equipment. A reliable square root covariance KF (SRCF) implementation is chosen and further developed into a fully adaptive flightpath reconstruction scheme. Therefore, the basic SRCF is modified in order to cope with several practical problems such as: the automatic control of the convergence of the recursive KF calculations, time varying zero-bias errors on the input signal of the system model used in the KF, and the changing aircraft dynamics owing to a change in reference flight condition. The developed solutions for these problems are all implemented in a numerically stable way, which guarantees the overall flightpath reconstruction scheme to be robust. Furthermore, some special features of the used system model are exploited to make the algorithmic implementation very efficient. An experimental simulation study using simulated flight test data demonstrated these different capabilities.

Verhaegen, M. H.↗
NASA NTRS1990

Fault injection experiments using FIAT

The results of several experiments conducted using the fault-injection-based automated testing (FIAT) system are presented. FIAT is capable of emulating a variety of distributed system architectures, and it provides the capabilities to monitor system behavior and inject faults for the purpose of experimental characterization and validation of a system's dependability. The experiments consist of exhaustively injecting three separate fault types into various locations, encompassing both the code and data portions of memory images, of two distinct applications executed with several different data values and sizes. Fault types are variations of memory bit faults. The results show that there are a limited number of system-level fault manifestations. These manifestations follow a normal distribution for each fault type. Error detection latencies are found to be normally distributed. The methodology can be used to predict the system-level fault responses during the system design stage.

Barton, James H.↗
NASA NTRS1992

Experimental results on a wall interference correction method with interface measurements

A wall interference assessment and correction method for subsonic two-dimensional wind tunnel testing is presented. This method calculates a pressure coefficient and angle of attack correction based on velocity measurements on interfaces inside of the wind tunnel. A mathematical representation of the test article is not required. An experimental verification of the suggested technique is given. A NACA 0012 airfoil is tested at a Mach number of 0.70 and at two different angles of attack. Calculated blockage corrections show reasonable agreement with results based on Hackett's method. Corrected surface pressures compare favorably to free-air flow field data if the tunnel flow field is subsonic. The present wall interference correction method can be applied to transonic tunnel flow fields with some restrictions. Errors are estimated and it is shown that the expected error in calculating the pressure coefficient correction on the model surface is in the order of the error of pressure coefficient measurement on interfaces. Necessary testing equipment in existing tunnels can easily be modified if the present method is applied.

Lo, C. F.↗
NASA NTRS1953

Comparison of Theoretically and Experimentally Determined Effects of Oxide Coatings Supplied by Fuel Additives on Uncooled Turbine-blade Temperature During Transient Turbojet-engine Operation

An analysis was made to permit the calculation of the effectiveness of oxide coatings in retarding the transient heat flow into turbine blades when the combustion gas temperature of a turbojet engine is suddenly changed. The analysis is checked with experimental data obtained from a turbojet engine whose blades were coated with two different coating materials (silicon dioxide and boric oxide) by adding silicone oil and tributyl borate to the engine fuel. The very thin coatings (approximately 0.001 in.) that formed on the blades produced a negligible effect on the turbine-blade transient temperature response. With the analysis discussed here, it was possible to predict the turbine rotor-blade temperature response with a maximum error of 40 F.

PROTECTIVE COATINGS↗
NASA NTRS2004

The Application of Probabilistic Methods to the Mistuning Problem

FMM is a reduced order model for efficiently calculating the forced response of a mistuned bladed disk. FMM ID is a companion program which determines the mistuning in a particular rotor. Together, these methods provide a way to acquire data on the mistuning in a population of bladed disks, and then simulate the forced response of the fleet. This process is tested experimentally, and the simulated results are compared with laboratory measurements of a fleet of test rotors. The method is shown to work quite well. It is found that accuracy of the results depends on two factors: the quality of the statistical model used to characterize mistuning, and how sensitive the system is to errors in the statistical modeling.

Griffin, J. H.↗
NASA NTRS1983

Experimental test of the variability of G using Viking lander ranging data

Results are presented from the analysis of solar-system astrometric data, notably the range data to the Viking landers on Mars. A least-squares fit of the parameters of the solar system model to these data limits a simple time variation in the effective Newtonian gravitational constant to (2 + or - 4) x 10 to the -12th/yr and a rate of drift of atomic clocks relative to the implicit clock of relativistic dynamics to (1 + or - 8) x 10 to the -12th/yr. The error limits quoted are the result of uncertainties in the masses of the asteroids.

Hellings, R. W.↗
DOE OSTI2020

Deep learning interfacial momentum closures in coarse-mesh CFD two-phase flow simulation using validation data

Multiphase flow phenomena have been widely observed in the industrial applications while it remains a challenging yet unsolved problems. Three-dimensional computational fluid dynamics (CFD) approaches resolve the flow fields on a finer special and temporal scales which can complement the dedicated experimental study. However, closures have to be introduced to reflect the underlying physics in multiphase flow. Among them, the interfacial forces, including drag, lift, turbulent dispersion and wall lubrication forces, play in important role on the bubble’s distribution and migration in liquid-vapor two-phase flow. Development of those closures traditionally rely on the experimental data and analytical derivation with simplified assumptions which usually cannot deliver a universal solution across wide range of flow conditions. In this paper, a data-driven approach, named as Feature Similarity Measurement (FSM), is developed and applied to improve the simulation capability of two-phase flow with coarse-mesh CFD approach. Interfacial momentum transfer in adiabatic bubbly flow serves as the focus of the present study. Both a mature and a simplified set of interfacial closures are taken as the low fidelity data. Experimental data and fine mesh CFD simulations results are adopted as high-fidelity data. Qualitative and quantitative analysis are performed in this paper which reveals that FSM can substantially improve the prediction of coarse mesh CFD model regardless of the choice of interfacial closures and it provides scalability and consistency across discontinuous flow regimes. Furthermore, it demonstrates that data-driven method can aid the multiphase flow modeling by exploring the connections between local physical features and simulation errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A machine learning degradation model for electrochemical capacitors operated at high temperature

Electrochemical capacitors (ECs) have only recently been considered as an alternative power source for telemetry sensors of drilling equipment for geothermal or oil and gas exploration. The lifecycle analysis and modelling of ECs is underrepresented in literature in comparison to other storage devices e.g. Li-ion batteries. This paper investigates the degradation of ECs when cycled outside the manufacturer-specified operating temperature envelope and proposes a machine learning-based approach for modelling the degradation. Experimental results show that end of life, defined as a 30% decrease in capacitance, occurs at 1,000 cycles when the environmental temperature exceeds the maximum operating temperature by 30%. The life-cycle test data is then used as an input to a Gaussian process regression (GPR) algorithm to predict the capacitance fade trend. The GPR is validated on a total of nine commercial cells from two different manufacturers, achieving an average root mean squared percent error of less than 2% and a mean calibration score of 93% when referenced to a 95% confidence interval. The model can be utilized to determine the EC degradation rate at a range of operating temperature values.

42 ENGINEERING↗
NASA NTRS1975

Viking entry vehicle aerodynamics at m equals 2 in air and some preliminary test data for flight in CO2

The static and dynamic aerodynamic characteristics of the Viking entry vehicle were determined experimentally in free flight in air at a Mach number near 2. Preliminary results were also obtained in CO2 at M infinity = 11. The low speed tests in air confirmed a region of dynamic instability previously observed. The instability was greatest at the smallest pitch amplitudes but decreased with increasing amplitude until a limit cycle was reached at about 8 deg. The tests in CO2 indicated increased drag coefficients of 3 percent with respect to those in air. Errors in the drag coefficient of this magnitude would significantly affect the reconstruction of the Martian atmosphere during entry of the Viking spacecraft.

Sammonds, R. I.↗
NASA NTRS1982

OSTA-1 lessons learned and recommendations for future payloads

Five remote sensing experiments, together with one air pollution and one bioengineering experiment, were incorporated into the first Space Shuttle scientific payload of the NASA Office of Space and Terrestrial Applications (OSTA-1). The instrument package, experimental procedures, and specialized personnel teams all performed satisfactorily. Attention is presently given to the lessons learned during the OSTA-1-incorporating mission, STS-2 of November 12, 1981. Payload test and integration teams should never take unfamiliar facilities for granted. Training, especially if it employs hands-on experience with full-scale mockups and mission simulations, is found to be highly effective. Ephemeris data is too important to trust to table-top calculators, since errors propagate in repeated calculations. Terminal access to an off-line computer is required.

Baldwin, R. R.↗
DOE OSTI2020

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Accurately predicting small molecule partitioning and hydrophobicity is critical in the drug discovery process. There are many heterogeneous chemical environments within a cell and entire human body. For example, drugs must be able to cross the hydrophobic cellular membrane to reach their intracellular targets, and hydrophobicity is an important driving force for drug–protein binding. Atomistic molecular dynamics (MD) simulations are routinely used to calculate free energies of small molecules binding to proteins, crossing lipid membranes, and solvation but are computationally expensive. Machine learning (ML) and empirical methods are also used throughout drug discovery but rely on experimental data, limiting the domain of applicability. We present atomistic MD simulations calculating 15,000 small molecule free energies of transfer from water to cyclohexane. This large data set is used to train ML models that predict the free energies of transfer. We show that a spatial graph neural network model achieves the highest accuracy, followed closely by a 3D-convolutional neural network, and shallow learning based on the chemical fingerprint is significantly less accurate. A mean absolute error of ~4 kJ/mol compared to the MD calculations was achieved for our best ML model. We also show that including data from the MD simulation improves the predictions, tests the transferability of each model to a diverse set of molecules, and show multitask learning improves the predictions. This work provides insight into the hydrophobicity of small molecules and ML cheminformatics modeling, and our data set will be useful for designing and testing future ML cheminformatics methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Low-pass spectral analysis of time-resolved serial femtosecond crystallography data

Low-pass spectral analysis (LPSA) is a recently developed dynamics retrieval algorithm showing excellent retrieval properties when applied to model data affected by extreme incompleteness and stochastic weighting. In this work, we apply LPSA to an experimental time-resolved serial femtosecond crystallography (TR-SFX) dataset from the membrane protein bacteriorhodopsin (bR) and analyze its parametric sensitivity. While most dynamical modes are contaminated by nonphysical high-frequency features, we identify two dominant modes, which are little affected by spurious frequencies. The dynamics retrieved using these modes shows an isomerization signal compatible with previous findings. We employ synthetic data with increasing timing uncertainty, increasing incompleteness level, pixel-dependent incompleteness, and photon counting errors to investigate the root cause of the high-frequency contamination of our TR-SFX modes. By testing a range of methods, we show that timing errors comparable to the dynamical periods to be retrieved produce a smearing of dynamical features, hampering dynamics retrieval, but with no introduction of spurious components in the solution, when convergence criteria are met. Using model data, we are able to attribute the high-frequency contamination of low-order dynamical modes to the high levels of noise present in the data. Finally, we propose a method to handle missing observations that produces a substantial dynamics retrieval improvement from synthetic data with a significant static component. Reprocessing of the bR TR-SFX data using the improved method yields dynamical movies with strong isomerization signals compatible with previous findings.

59 BASIC BIOLOGICAL SCIENCES↗