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DOE OSTI2023

Dissociation dynamics of ion-pair states accessed by low-energy electron collisions

Abstract Ion-pair (IP) states are the superexcited states of the neutral molecule that dissociate as a pair of positive and negative ions. These states are generally present near the ionization continuum of the molecule. IP states can be accessed by using photoexcitation or by using the electron collision technique. Different photoexcitation techniques are widely used over the years to study the threshold (threshold IP production spectroscopy) and the dynamics (IP imaging spectroscopy) of the IP states. However, the electron collision technique is ignored over the years and only a few studies are available. In this review, we will discuss different experimental techniques to probe IP states by using electron collision and also the dynamics of the IP states that are accessed by the electron collision.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1983

Benchmark cyclic plastic notch strain measurements

Plastic strains at the roots of notched specimens of Inconel 718 subjected to tension-compression cycling at 650 C are reported. These strains were measured with a laser-based technique over a gage length of 0.1 mm and are intended to serve as 'benchmark' data for further development of experimental, analytical, and computational approaches. The specimens were 250 mm by 2.5 mm in the test section with double notches of 4.9 mm radius subjected to axial loading sufficient to cause yielding at the notch root on the tensile portion of the first cycle. The tests were run for 1000 cycles at 10 cpm or until cracks initiated at the notch root. The experimental techniques are described, and then representative data for the various load spectra are presented. All the data for each cycle of every test are available on floppy disks from NASA.

Sharpe, W. N., Jr.↗

NASA NTRS1986

Characterization of the relationship of the cure cycle chemistry to cure cycle processing properties

Dynamic Dielectric measurements made over a wide range of frequency provide a sensitive and convenient means for monitoring the cure process in thermosets and thermoplastics. The measurement of dielectric relaxation is one of only a few instrumental techniques available for studying molecular properties in both the liquid and solid states. Furthermore, it is probably the only convenient experimental technique for studying the polymerization process of going from a monomeric liquid of varying viscosity to a crosslinked, insoluble, high temperature solid. The objective of the research is to develop on-line dielectric instrumentation for quantitative nondestructive material evaluation and closed loop smart cure cycle control. The key is to relate the chemistry of the cure cycle process to the dielectric properties of the polymer system by correlating the time, temperature, and frequency dependent dielectric measurements with chemical characterization measurements. Measurement of the wide variation in magnitude of the complex permittivity with both frequency and state of cure, coupled with chemical characterization work, have been shown in the laboratory to have the potential to determine: resin quality, composition and age; cure cycle window boundaries; onset of flow and point of maximum flow; extent of and completion of reaction; evolution of volatiles; T sub g; and, crosslinking and molecular weight buildup.

Kranbuehl, D. E.↗

DOE OSTI2025

Experiments to validate Thermodynamics and Transport models of Strongly Coupled Dusty Plasma Matter (Final Technical Report for DE-SC0023416)

The goal of this two-year grant is to provide access to the PI to dusty plasma experimental facilities at the DOE-funded Collaborative Research Facility Magnetized Plasma Research Laboratory, Auburn University to become a user of that facility, to obtain experimental data to support another ongoing grant DE-SC0021146 (an Early Career Award to the PI that is focused on modeling of dusty plasma thermodynamics and transport processes), to generate experimental data for funding proposals, and to provide exposure to University of Memphis students to advanced experimental techniques. The following technical accomplishments were made: 1. Development of a novel Bidirectional Electrode Control Arms Assembly (BECAA) for producing perfect 2D grain layers for complex plasma experimentation. BECAA uses movable electrode arms to tilt or move the electrode in a RF discharge from outside the chamber, allowing for the manipulation of grain clouds without needing to change the plasma parameters or gas pressure. This work addresses a longstanding gap in the literature for a method to produce clusters of selectable number of grains and that are perfectly two dimensional as opposed to being only quasi-2D. 2. Experimental investigation of the structural properties of finite-N clusters with N=2 to 50. Individual particle behavior in clusters could vary from grain to grain and this study measured systematically produced clusters for two different grain sizes. Analysis (funded by another grant DE-SC0021146) is currently underway to quantify the differences between grains that are found on the surface vs. the interior of clusters, the shell structure, and the decay of correlations in position, velocity, and kinetic energy. 3. An experimental method to measure the structural entropy of clusters was developed by observing the self-induced structural transitions between various possible arrangements. In a series of heating and cooling cycles, the number of times each possible arrangement was attained was experimentally observed and used to compute the probability of existence of that arrangement, and subsequently the configurational entropy of the cluster. Analysis (funded by another grant DE-SC0021146) is currently underway to produce the entropy of clusters as a function of the number of grains and use the same to compute thermodynamic state variables for 2D complex plasma/grain clusters. 4. A preliminary experimental study of multibody collisions between N grains (N=2 – 10) was conducted. The clusters were produced using the BECAA technique and velocities were imparted to the grains using manipulation laser pulses. Analysis (funded by another grant DE-SC0021146) is currently underway to develop a theoretical framework to describe multibody collisions analogous to classical two-body interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1991

Development of image processing techniques for applications in flow visualization and analysis

A comparison between two flow visualization studies of an axi-symmetric circular jet issuing into still fluid, using two different experimental techniques, is described. In the first case laser induced fluorescence is used to visualize the flow structure, whilst smoke is utilized in the second. Quantitative information was obtained from these visualized flow regimes using two different digital imaging systems. Results are presented of the rate at which the jet expands in the downstream direction and these compare favorably with the more established data.

Disimile, Peter J.↗

NASA NTRS1995

Millimeter and Submillimeter Spectroscopy of Molecules of Atmospheric Importance

In our proposal we laid out work in three areas of relevance to atmospheric science: millimeter and submillimeter spectroscopy, variable temperature pressure broadening, and band and intensity measurements in the FIR. Below we will briefly discuss our progress during the second year of this project. In our millimeter and submillimeter (mm/submm) spectroscopic work, one of our goals has been to work towards the unification of the rotational (primarily obtained by mm/submm techniques) and rotational-vibrational (primarily obtained by infrared techniques) data sets in the context of theoretically well founded models which take advantage of the strengths of the data from each experimental technique. From the point of view of the development of the optimal data base for atmospheric observations, this is clearly a desirable goal. During the first year of this project we did an analysis of a weighted, mixed infrared and mm/submm data set of the n = 0, 1, and 2 torsional states of the ground vibrational state of HOOH. The purpose of this work is to provide a unified understanding of the spectrum, which is applicable in both the rotational and rotational - vibrational regimes. We have succeed in doing this in the context of a single weighted fit which accounts for both data sets to their respective experimental uncertainty (-0.1 and 10 MHz, respectively). Additionally, we have now done a similar analysis on the n = 0 torsional state of v(sub 3) and begun a similar analysis on v(sub 6). For several years we have been working on the mm/submm rotational spectra of the many excited vibrational states of HNO3, again with particular emphasis on the relationships between the mm/submm and infrared spectra. During the first year of this project we were able to use mm/submm spectroscopy to fully resolve the torsional splittings in 2 v(sub 9) and v(sub 5), establish a theoretically well founded quantitative relation between them, and show that both have their physical origin in the torsional motion of the v(sub 9) mode.This result has now been incorporated in a recent reanalysis of the infrared spectrum and has resulted in improved fits - eliminating what was in retrospect a systematic error associated with this previously unknown effect.

DeLucia, Frank C.↗

DOE OSTI2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

An Infrared Database of n/k Optical Constants for Calculating Aerosol Spectra for the PICARD Program

The objective of the PICARD Program is to develop fieldable sensing platforms for the rapid chemical identification of aerosol particles in plumes. Standoff detection involves interrogating the aerosol cloud from a distance using optical methods and probing the signal returned from direct backscattering from the aerosol particles or transmitted through the plume after reflection from a retroreflector or surface of opportunity (SOO). The identification of chemical species, however, in aerosols is complicated by their complex compositions and morphologies, chemical interferants, and non-uniform particle sizes. To advance standoff detection of aerosols, modelling the infrared transmittance, reflectance and scattering spectra of aerosolized liquid and solid chemical compounds is required, and then testing that model experimentally via laboratory and field experiments. To perform accurate modeling, the infrared optical constants (n/k), i.e., the complex refractive index, of the compounds of interest are required. Thus, PNNL was tasked to provide the optical constants for a set of analytes relevant to the PICARD program. This report describes the experimental techniques used to derive the optical constants of both liquid and solid compounds using established “gold-standard” protocols, how the experimental data are processed to produce the wavenumber dependent optical constant vectors, and how the data are used in the aerosol absorption spectra modeling.

complex refractive index↗

NASA NTRS1980

Response of nonlinear panels to random loads

Lightweight aircraft structures exposed to a high intensity noise environment can fatigue prematurely if adequate consideration is not given to the problem. Design methods and design criteria for sonic fatigue prevention were developed based on analytical and experimental techniques. Most of the analytical work was based upon small deflection or linear structural theory which did not agree with the experimental results. A large deflection geometrical nonlinearity was incorporated into the analysis methods for determining the structural response to high intensity noise. The Karman-Herrmann large deflection equations with a single mode Galerkin approximation, and the method of equivalent linearization were used to predict mean square amplitude, mean square stresses, and nonlinear frequency at various acoustic loadings for rectangular panels. Both simply supported and clamped support conditions with immovable or movable inplane edges are considered. Comparisons with experimental results are presented.

Mei, C.↗

NASA NTRS1986

Initial results of the Global Thermospheric Mapping Study (GTMS)

The Global Thermospheric Mapping Study (GTMS) is a multi-technique experimental study of the thermosphere designed to map simultaneously its spatial and temporal morphology with a thoroughness and diversity of measurement techniques heretofore unachieved. The GTMS is designed around the Incoherent Scatter Radar Chain in the western hemisphere. The European incoherent scatter radars and the worldwide communities of Fabry-Perot interferometers, meteor wind radars, partial reflection drifts radars, MST radars, and satellite probes are included to extend the spatial coverage and types of measurements available. Theoretical and modeling support in the areas of thermospheric and ionospheric structure, tides, and electric fields are included to aid in program planning and data interpretation. Solar activity was low on the three observation days (F10.7 = 97, 98, 96) and magnetic conditions were unsettled to active (A = 10, 12, 20). All six incoherent scatter radar facilities collected data. Each collected F region data day and night while Saint Santin and Millstone Hill additionally collected E region data during daylight hours. Initial results from Sondrestrom and Millstone Hill are presented. Good quality Fabry Perot data were collected at Fritz Peak and San Jose dos Campos. Weather conditions produced poor results at Arequipa and Arecibo. Initial results from Fritz Peak are presented. Mesosphere/lower-thermosphere observations were conducted under the ATMAP organization. The magnetometer chains also were operational during this campaign. Initial thermospheric general circulation model predictions were made for assumed solar-geophysical conditions, and selected results are presented.

Oliver, W. L.↗

NASA NTRS2002

The Millimeter-Wave Properties of Superconducting Microstrip Lines

We have developed a novel technique for making high quality measurements of the millimeter-wave properties of superconducting thin-film microstrip transmission lines. Our experimental technique currently covers the 75-100 GHz band. The method is based on standing wave resonances in an open ended transmission line. We obtain information on the phase velocity and loss of the microstrip. Our data for Nb/SiO/Nb lines, taken at 4.2 K and 1.6 K, can be explained by a single set of physical parameters. Our preliminary conclusion is that the loss is dominated by the SiO dielectric, with a temperature-independent loss tangent of 5.3 +/- 0.5 x 10(exp -3) for our samples.

Vayonakis, A.↗

NASA NTRS1992

Extraction technique for the determination of oxygen-18 in water using preevacuated glass vials

The need for a rapid, inexpensive technique for routine 18O/16O extraction from water has arisen recently through applications in the medical sciences and in hydrology. The traditional experimental technique for determining the oxygen isotope composition of water, the CO2-H2O equilibration method, is tedious, time consuming, and involves the use of custom-made glass apparatus. Furthermore, because of potential memory effects from one sample to the next, the glassware needs to be thoroughly cleaned between runs. A few attempts have been made to improve upon the method. Attempts to analyze water directly in the source of the mass spectrometer produced large memory effects and questionable results. Commercially available apparatus for automated extraction of 18O/16O from water is generally prohibitively expensive and often is designed to interface only with the manufacturer's own mass spectrometer. The method described in this paper utilizes inexpensive, off-the-shelf, preevacuated, glass vials. Preevacuated vials have been used by others for the isotopic analysis of breath CO2 and are well tested. The vials can be purchased in bulk from scientific apparatus suppliers at a relatively low cost. These are coupled with a simplified extraction line consisting of a stainless steel syringe needle and a glass cold trap. Vials are filled with CO2 and H2O and shaken in a constant-temperature water bath for at least 90 min. Since the vials are discarded after use, no cleaning is necessary, essentially eliminating any memory effect. Reproducibility is generally better than +/- 0.05%. The only reagents required are gaseous CO2 for equilibration, a dry ice/alcohol mixture for trapping water, and liquid nitrogen for transferring the CO2.

NASA Discipline Number 52-10↗

NASA NTRS1994

Holographic interferometric tomography for reconstructing flow fields

Holographic interferometric tomography is a technique for instantaneously capturing and quantitatively reconstructing three-dimensional flow fields. It has a very useful application potential for high-speed aerodynamics. However, three major challenging tasks need to be accomplished before its practical applications. First, fluid flows are mostly unsteady or at least non repeatable. Consequently, a means for Instantaneously recording three-dimensional flow fields, that is, a simple holographic technique for simultaneously recording multi-directional projections, needs to be developed. Second, while holographic interferometry provides enormous data storage capabilities, expeditious data extraction from complicated interferograms is very important for timely near real-time applications. Third, unlike medical applications, flow tomography does not provide complete data sets but instead involves ill-posed reconstruction problems of incomplete projection and limited angular scanning. During this summer research period, new experimental techniques and corresponding hardware were developed and tested to address the above mentioned tasks. The first task was achieved by diffuser illumination. This concept allows instantaneous capture of many projections with a conventional setup for single-projection recording. For the second task, a phase-shifting technique was incorporated. This technique allows one to acquire multiple phase-stepped interferograms for a single projection and thus to extract phase information from intensity data almost at real-time. For the third task, the research that has been extensively conducted previously was utilized. In this research period, a complete experimental setup that provides the above three major capabilities was designed, built, and tested by integrating all the techniques. A simple laboratory experiment for simulating wind-tunnel testing was then conducted. A test flow was produced by employing a relatively simple device that generated a gravity-driven flow. The flow was then experimentally investigated to check the viability of the holographic interferometric tomographic technique before wind-tunnel application.

Cha, Soyoung S.↗

NASA NTRS1973

Application of the hydrogen-bubble technique for velocity measurements in thin liquid films.

A unique adaptation of the hydrogen-bubble flow visualization method was applied to measure velocity profiles and film thicknesses of very thin films on an inclined plane wall. Data were obtained in the three flow regions for a developing falling film with an initially uniform velocity profile and thickness less than or equal to 0.1 in. The measured profiles compared more favorably with parabolic profiles in the intermediate fully developed region than in the initial developing region. However, measured film thicknesses compared favorably with a simplified solution of the integral momentum equation based on parabolic velocity profiles. The results confirm the theoretical prediction that a relatively long distance may be required even for a thin film before nonaccelerating flow with a constant film thickness is obtained and Nusselt's classical analysis applies. The experimental technique was shown to be a practical experimental method for obtaining data for the two-dimensional laminar flow of thin liquid films.

Thomas, W. C.↗

NASA NTRS1982

A determination of the current density in electron beams

Current gathering rotating probe techniques were used to examine the envelope shape and power density profile of electron beams used in electron beam welding devices. The electron power density contours which determine the shape of the weld vapor cavity, penetration, and local heat distribution were considered. A mathematical analysis consistent with a rotating probe technique necessary to determine the current density distribution (assumed symmetrically radial) in a cross-section of the beam is provided. An explanation of the experimental technique for obtaining data, a BASIC language computer program to determine the current density from the data, and a study indicating the level of confidence to be associated with results obtained are also provided. An example of the application of the analysis to some experimental electron beam data is included.

Beil, R. J.↗

DOE OSTI2022

Spectroscopic signatures of time-reversal symmetry breaking superconductivity

The collective mode spectrum of a symmetry-breaking state, such as a superconductor, provides crucial insight into the nature of the order parameter. In this work, we study two collective modes which are unique to unconventional superconductors that spontaneously break time reversal symmetry. We show that these modes are coherent and underdamped for a wide variety of time-reversal symmetry breaking superconducting states. By further demonstrating that these modes can be detected using a number of existing experimental techniques, we propose that our work can be leveraged as a form of “collective mode spectroscopy” that drastically expands the number of experimental probes capable of detecting time-reversal symmetry breaking in unconventional superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Characterization of Nanoscale Pores in Tight Gas Sandstones Using Complex Techniques: A Case Study of a Linxing Tight Gas Sandstone Reservoir

Pore structures with rich nanopores and permeability in tight gas reservoirs are poorly understood up to date. Advanced techniques are needed to be employed to accurately characterize pore structures, especially tiny pores which include micron and nanopores. In this study, various experimental techniques such as scanning electron microscopy (SEM), nuclear magnetic resonance (NMR) T 2 , nitrogen adsorption method, and NMR cryoporometry (NMRC) are combined to interrogate the complex pore systems of the tight gas reservoir in the Linxing formation, Ordos Basin, China. Results show that tight gas sandstones are primarily comprised of residual interparticle and clay-dominated pores. Clay and quartz are two dominate minerals while pyrite occupies a nontrivial amount as well. The permeability of tight gas sandstones is very low, exhibiting an extremely poor positive correlation with porosity. While pore types and relative pore contents are more influential factors on the permeability, accurate characterization of pore size distribution is critical for the permeability of tight gas sandstones. Therefore, complementary characterization methods are carried out, indicating that neither small pores with radii < 100 nm (around peak 1 in NMR T 2 distribution) nor large pores with radii > 5 μ m (around peak 3 in NMR T 2 distribution) control the permeability by analyzing the connectivity of the pores in various size ranges, but rather pores averaging approximately 350 ± X nm (around peak 2 in NMR T 2 distribution) have sufficient connectivity to host and transmit hydrocarbons. The pore size of tight gas sandstones is dominated by the clay-rich mineral assemblage. The study shows that the NMRC technique can be a very promising method, especially when referred to as a promising “roadmap” on how to interrogate tight formations such as the tight gas sands or even shale especially for the nanopore characterization.

15 GEOTHERMAL ENERGY↗

NASA NTRS2019

NAI Supported Research, a Case Study: the Origin of Protein Functions

In the 20 years of its existence, the NAI supported a host of studies that fundamentally advanced the field of astrobiology in terms of both understanding the underlying concepts and developing novel research techniques. In this presentation, I will recount one such case in the field of the origin of life, whereby application of new, powerful experimental techniques combined with state-of-the art computer simulations led to a surprising insight into the origin of protein functions.

Pohorille, Andrew↗