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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 1,405 records · Page 78
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 OSTI2024

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data

Abstract BindingDB (bindingdb.org) is a public, web-accessible database of experimentally measured binding affinities between small molecules and proteins, which supports diverse applications including medicinal chemistry, biochemical pathway annotation, training of artificial intelligence models and computational chemistry methods development. This update reports significant growth and enhancements since our last review in 2016. Of note, the database now contains 2.9 million binding measurements spanning 1.3 million compounds and thousands of protein targets. This growth is largely attributable to our unique focus on curating data from US patents, which has yielded a substantial influx of novel binding data. Recent improvements include a remake of the website following responsive web design principles, enhanced search and filtering capabilities, new data download options and webservices and establishment of a long-term data archive replicated across dispersed sites. We also discuss BindingDB’s positioning relative to related resources, its open data sharing policies, insights gleaned from the dataset and plans for future growth and development.

Liu, Tiqing↗
DOE OSTI2022

Thermal Stress Reduction in Power Switching Devices Using Distributed Loss PWM Concept for Current Source Inverters

A new modulation scheme is proposed for current source inverters (CSIs) that reduces the variation and peak junction temperature in the CSIs' power devices. The distributed loss pulse-width modulation (DLM) concept is introduced and applied to traditional space vector modulation methods to develop modified modulation schemes that reduce the thermal stress on power devices. The device junction temperatures resulting from conventional and DLM schemes are compared. Simulation and experimental results confirm that the proposed DLM concept reduces thermal stress on the devices while maintaining the same high output current waveform quality compared to traditional CSI modulation schemes. The CSI power device lifetime (i.e., the number of cycles to failure) are estimated using the simulation and experimental results. The proposed DLM significantly increases the device lifetime (by 5 to 6 times) by reducing the junction temperature variation compared to the conventional modulations.

42 ENGINEERING↗
DOE OSTI2023

Detection and Calibration of Low-Energy Nuclear Recoils for Dark Matter and Neutrino Scattering Experiments

Detection of low-energy nuclear recoil events plays a central role in searches for particle dark matter interactions with atomic matter and studies of coherent neutrino scatters. Precise nuclear recoil calibration data allow the responses of these dark matter and neutrino detectors to be characterized and enable in situ evaluation of an experiment's sensitivity to anticipated signals. This article reviews the common methods for detection of nuclear recoil events and the wide variety of techniques that have been developed to calibrate detector response to nuclear recoils. We summarize the main experimental factors that are critical for accurate nuclear recoil calibrations, investigate mitigation strategies for different backgrounds and biases, and discuss how the presentation of calibration results can facilitate comparison between experiments. Lastly, we discuss the challenges for future nuclear recoil calibration efforts and the physics opportunities they may enable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

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

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

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

Integrating Experiments, Simulations, and Artificial Intelligence to Accelerate the Discovery of High-Performance Green Composites

The imperative for incorporating greener materials into the aerospace industry necessitates addressing significant challenges associated with the microstructural variability exhibited by recycled and sustainable feedstocks. In this study, we propose an integrated methodology that combines experimental investigations, finite element analysis, and artificial intelligence to develop sustainable composites with consistent properties. Our approach utilizes a pipeline comprising an automated mechanical tester, a finite element method simulator, and a convolutional neural network predictor to identify and optimize fabrication parameters for achieving desired mechanical characteristics in composites. By employing a nested-loop pipeline, our methodology improves sample efficiency, accuracy, and effectively bridges the gap between simulations and real-world performance. This unique methodology offers a promising avenue for facilitating the adoption of aerospace-appropriate green composites.

Athanasiou, Christos↗
NASA NTRS1972

Probability of stress-corrosion fracture under random loading.

A method is developed for predicting the probability of stress-corrosion fracture of structures under random loadings. The formulation is based on the cumulative damage hypothesis and the experimentally determined stress-corrosion characteristics. Under both stationary and nonstationary random loadings, the mean value and the variance of the cumulative damage are obtained. The probability of stress-corrosion fracture is then evaluated using the principle of maximum entropy. It is shown that, under stationary random loadings, the standard deviation of the cumulative damage increases in proportion to the square root of time, while the coefficient of variation (dispersion) decreases in inversed proportion to the square root of time. Numerical examples are worked out to illustrate the general results.

Yang, J.-N.↗
NASA NTRS1976

Correlation between nonequilibrium thermodynamic theory and V-I curves of a thermionic converter

The methods of irreversible thermodynamics are used as a basis for developing a transport theory applicable to thermionic cesium diodes. This theory is applied in describing certain aspects of experimental voltage-current (V-I) characteristic curves of a thermionic diode. Emphasis is placed on the open-circuit voltage and short-circuit current of the V-I curves. Experimental results show that the open-circuit voltage is essentially independent of the interelectrode spacing, whereas the short-circuit current varies inversely with the interelectrode separation. The inverse dependence is in agreement with the results of the present analysis and also with results expected from diffusion theory, which has been used in other analyses. In fact, the theory used in this investigation reduces to diffusion theory under special assumptions. Deviations from diffusion theory, which were found in experimental results, can be accounted for using the theory developed in this paper.

Robinson, L. B.↗
NASA NTRS1976

Theoretical and experimental pressure distributions for a 71.2 degree swept arrow-wing configuration at subsonic, transonic, and supersonic speeds

A wind-tunnel test of an arrow-wing body configuration consisting of flat and twisted wings, as well as a variety of leading- and trailing-edge control-surface deflections, was conducted at Mach numbers from 0.40 to 2.50 to provide an experimental data base for comparison with theoretical methods. Theory-to-experiment comparisons of detailed pressure distributions were made using current state-of-the-art and newly developed attached- and separated-flow methods. Conditions were delineated under which these theories provide accurate basic and incremental aeroelastic loads predictions. Current state-of-the-art linear and nonlinear attached-flow methods were adequate only at small-angle-of-attack cruise conditions. Of the several separated-vortex methods evaluated, only the one utilizing a combination of linear source and quadratically varying doublet panels showed promise of yielding accurate loads distributions at moderate to large angles of attack.

Bobbitt, P. J.↗
NASA NTRS1977

Photon counting processor for laser velocimetry

In some of the more difficult applications of laser Doppler velocimetry such as in combustion research, transonic flow, transverse wind, and others, the optical signals are too small for classical detection methods. This paper summarizes the theory, experimental prototype hardware, and test results for a new type of high-speed photon-correlation signal processor which is being developed for weak laser velocimeter signals and other photon-resolved signals. The new system may also be considered to be a statistical digital frequency discriminator. It uses full multiplication with 10-nsec delay time and has the potential for extension to the measurement of the velocity correlations and spectra.

Mayo, W. T., Jr.↗
NASA NTRS1978

NASA Agricultural Aircraft Research Program in the Langley Vortex Research Facility and the Langley Full Scale Wind Tunnel

The current status of aerial applications technology research at the Langley's Vortex Research Facility and Full-Scale Wind Tunnel is reviewed. Efforts have been directed mainly toward developing and validating the required experimental and theoretical research tools. A capability to simulate aerial dispersal of materials from agricultural airplanes with small-scale airplane models, numerical methods, and dynamically scaled test particles was demonstrated. Tests on wake modification concepts have proved the feasibility of tailoring wake properties aerodynamically to produce favorable changes in deposition and to provide drift control. An aerodynamic evaluation of the Thrush Commander 800 agricultural airplane with various dispersal systems installed is described. A number of modifications intended to provide system improvement to both airplane and dispersal system are examined, and a technique for documenting near-field spray characteristics is evaluated.

Jordan, F. L., Jr.↗
NASA NTRS1988

Higher order turbulence closure models

Theoretical models are developed and numerical studies conducted on various types of flows including both elliptic and parabolic. The purpose of this study is to find better higher order closure models for the computations of complex flows. This report summarizes three new achievements: (1) completion of the Reynolds-stress closure by developing a new pressure-strain correlation; (2) development of a parabolic code to compute jets and wakes; and, (3) application to a flow through a 180 deg turnaround duct by adopting a boundary fitted coordinate system. In the above mentioned models near-wall models are developed for pressure-strain correlation and third-moment, and incorporated into the transport equations. This addition improved the results considerably and is recommended for future computations. A new parabolic code to solve shear flows without coordinate tranformations is developed and incorporated in this study. This code uses the structure of the finite volume method to solve the governing equations implicitly. The code was validated with the experimental results available in the literature.

Amano, Ryoichi S.↗
NASA NTRS1991

Visualization techniques to experimentally model flow and heat transfer in turbine and aircraft flow passages

Increased attention to fuel economy and increased thrust requirements have increased the demand for higher aircraft gas turbine engine efficiency through the use of higher turbine inlet temperatures. These higher temperatures increase the importance of understanding the heat transfer patterns which occur throughout the turbine passages. It is often necessary to use a special coating or some form of cooling to maintain metal temperatures at a level which the metal can withstand for long periods of time. Effective cooling schemes can result in significant fuel savings through higher allowable turbine inlet temperatures and can increase engine life. Before proceeding with the development of any new turbine it is economically desirable to create both mathematical and experimental models to study and predict flow characteristics and temperature distributions. Some of the methods are described used to physically model heat transfer patterns, cooling schemes, and other complex flow patterns associated with turbine and aircraft passages.

Russell, Louis M.↗
NASA NTRS1991

Numerical simulation of self-field MPD thrusters

A fully two dimensional magnetohydrodynamics code was developed to predict self-field, steady-state MPD thruster performance. The governing equations are outlined, and methods of solution are presented. Model predictions are compared with experimental data for two thruster geometries over a range of discharge currents and mass flow rates. Model limitations are evaluated, and issues concerning quasi-steady versus steady-state thruster comparisons are discussed.

Lapointe, Michael R.↗
NASA NTRS1991

Numerical simulation of self-field MPD thrusters

A fully two-dimensional magnetohydrodynamics code has been developed to predict self-field, steady-state MPD thruster performance. The governing equations are outlined, and methods of solution are presented. Model predictions are compared with experimental data for two thruster geometries over a range of discharge currents and mass flow rates. Model limitations are evaluated, and issues concerning quasi-steady versus steady-state thruster comparisons are discussed.

La Pointe, Michael R.↗
NASA NTRS1993

Controls-structures interaction guest investigator program: Overview and phase 1 experimental results and future plans

The NASA Controls-Structures Interaction (CSI) Guest Investigator program is described in terms of its support of the development of CSI technologies. The program is based on the introduction of CSI researchers from industry and academia to available test facilities for experimental validation of technologies and methods. Phase 1 experimental results are reviewed with attention given to their use of the Mini-MAST test facility and the facility for the Advance Control Evaluation of Structures. Experiments were conducted regarding the following topics: collocated/noncollocated controllers, nonlinear math modeling, controller design, passive/active suspension systems design, and system identification and fault isolation. The results demonstrate that significantly enhanced performance from the control techniques can be achieved by integrating knowledge of the structural dynamics under consideration into the approaches.

Smith-Taylor, Rudeen↗