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All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Challenges of Integrating NASAs Space Communication Networks

The transition to new technology, innovative ideas, and resistance to change is something that every industry experiences. Recent examples of this shift are changing to using robots in the assembly line construction of automobiles or the increasing use of robotics for medical procedures. Most often this is done with cost-reduction in mind, though ease of use for the customer is also a driver. All industries experience the push to increase efficiency of their systems; National Aeronautics and Space Administration (NASA) and the commercial space industry are no different. NASA space communication services are provided by three separately designed, developed, maintained, and operated communications networks known as the Deep Space Network (DSN), Near Earth Network (NEN) and Space Network (SN). The Space Communications and Navigation (SCaN) Program is pursuing integration of these networks and has performed a variety of architecture trade studies to determine what integration options would be the most effective in achieving a unified user mission support organization, and increase the use of common operational equipment and processes. The integration of multiple, legacy organizations and existing systems has challenges ranging from technical to cultural. The existing networks are the progeny of the very first communication and tracking capabilities implemented by NASA and the Jet Propulsion Laboratory (JPL) more than 50 years ago and have been customized to the needs of their respective user mission base. The technical challenges to integrating the networks are many, though not impossible to overcome. The three distinct networks provide the same types of services, with customizable data rates, bandwidth, frequencies, and so forth. The differences across the networks have occurred in effort to satisfy their user missions' needs. Each new requirement has made the networks more unique and harder to integrate. The cultural challenges, however, have proven to be a significant obstacle for integration. Over the past few decades of use, user missions and network personnel alike have grown accustomed to the processes by which services are provided by the NASA communications and navigation networks. The culture established by each network has created several challenges that need to be overcome in order to effectively integrate the networks. As with any change, there has been resistance, an apprehension to explore automation of existing processes, and a working environment that attempts to indirectly influence change without mandating compliance. Overcoming technical and cultural challenges is essential to successfully integrating the networks and although the challenges are numerous, the integration of the networks promises a more efficient space communications network for NASA and its customers, as well as potential long-term cost savings to the agency. This paper, Challenges of Integrating NASA Legacy Communications Networks, will provide a brief overview of the current NASA space communications networks as well as the an overview of the process implemented while performing the SCaN Trade Studies and an introduction to the requirements driving integration of the SCaN Networks. This paper will describe in detail the challenges experienced, both technical and cultural, while working with NASA space communications network-specific personnel. The paper will also cover lessons learned during the performance of architecture trade studies and provide recommendations for ways to improve the process.

Reinert, Jessica M.↗
NASA NTRS2013

Challenges of Integrating NASA's Space Communications Networks

The transition to new technology, innovative ideas, and resistance to change is something that every industry experiences. Recent examples of this shift are changing to using robots in the assembly line construction of automobiles or the increasing use of robotics for medical procedures. Most often this is done with cost-reduction in mind, though ease of use for the customer is also a driver. All industries experience the push to increase efficiency of their systems; National Aeronautics and Space Administration (NASA) and the commercial space industry are no different. NASA space communication services are provided by three separately designed, developed, maintained, and operated communications networks known as the Deep Space Network (DSN), Near Earth Network (NEN) and Space Network (SN). The Space Communications and Navigation (SCaN) Program is pursuing integration of these networks and has performed a variety of architecture trade studies to determine what integration options would be the most effective in achieving a unified user mission support organization, and increase the use of common operational equipment and processes. The integration of multiple, legacy organizations and existing systems has challenges ranging from technical to cultural. The existing networks are the progeny of the very first communication and tracking capabilities implemented by NASA and the Jet Propulsion Laboratory (JPL) more than 50 years ago and have been customized to the needs of their respective user mission base. The technical challenges to integrating the networks are many, though not impossible to overcome. The three distinct networks provide the same types of services, with customizable data rates, bandwidth, frequencies, and so forth. The differences across the networks have occurred in effort to satisfy their user missions' needs. Each new requirement has made the networks more unique and harder to integrate. The cultural challenges, however, have proven to be a significant obstacle for integration. Over the past few decades of use, user missions and network personnel alike have grown accustomed to the processes by which services are provided by the NASA communications and navigation networks. The culture established by each network has created several challenges that need to be overcome in order to effectively integrate the networks. As with any change, there has been resistance, an apprehension to explore automation of existing processes, and a working environment that attempts to indirectly influence change without mandating compliance. Overcoming technical and cultural challenges is essential to successfully integrating the networks and although the challenges are numerous, the integration of the networks promises a more efficient space communications network for NASA and its customers, as well as potential long-term cost savings to the agency. This paper, Challenges of Integrating NASA Legacy Communications Networks, will provide a brief overview of the current NASA space communications networks as well as the an overview of the process implemented while performing the SCaN Trade Studies and an introduction to the requirements driving integration of the SCaN Networks. This paper will describe in detail the challenges experienced, both technical and cultural, while working with NASA space communications network-specific personnel. The paper will also cover lessons learned during the performance of architecture trade studies and provide recommendations for ways to improve the process.

Systems Integration↗
NASA NTRS2006

The Potential of Water Vapor & Precipitation Estimation with a Differential-frequency Radar

In the presence of rain, the radar return powers from a three-frequency radar, with center frequency at 22.235 GHz and upper and lower frequencies chosen with equal water vapor absorption coefficients, can be used to estimate water vapor density and parameters of the precipitation. A linear combination of differential measurements between the center and lower frequencies on one hand and the upper and lower frequencies on the other provide an estimate of differential water vapor absorption. Conversely, the difference in radar reflectivity factors (in dB) between the upper and lower frequencies is independent of water vapor absorption and can be used to estimate the median mass diameter of the hydrometeors. For a down-looking radar, path-integrated estimates of water vapor absorption may be possible under rain-free as well as raining conditions by using the surface returns at the three frequencies. Cross-talk or interference between the precipitation and water vapor estimates depends on the frequency separation of the channels as well as on the phase state and the median mass diameter of the hydrometeors. Simulations of the retrieval of water vapor absorption show that the largest source of variability arises from the variance in the measured radar return powers while the largest biases occur in the mixed-phase region. Use of high pulse repetition frequencies and signal whitening methods may be needed to obtain the large number of independent samples required. Measurements over a fractional bandwidth, defined as the ratio of the difference between the upper and lower frequencies to the center frequency, up to about 0.2 should be passible in a differential frequency mode, where a single transceiver and antenna are used. Difficulties in frequency allocation may require alternative choices of frequency where the water vapor absorptions at the low and high frequencies are unequal. We consider the degradation in the retrieval accuracy when the frequencies are not optimum.

Meneghini, Robert↗
NASA NTRS2015

The Role of Individual Differences in Executive Attentional Networks and Switching Choices in Multi-Task Management

Individual differences in cognitive processing relate to critical performance differences in real-world environments. Task switching is required for many of them and especially for task management during overload. Research exploring individual differences related to switching behavior (both frequency, and adherence to optimal switch times) is, however, sparse. We examined these relationships here, using the attentional network task to index executive control, and an ongoing tracking task (within a larger suite of concurrent task demands) to examine switching behavior. The results failed to support a general relationship between executive control and frequency in a complex, heterogeneous multi-task environment. However, higher executive control participants more successfully exploited optimal switching times, highlighting the varying role of individual differences in task management, when choice is unconstrained.

Gutzwiller, Robert S.↗
DOE OSTI2022

Machine Learning–Based Detection of Weather Fronts and Associated Extreme Precipitation in Historical and Future Climates

Extreme precipitation events, including those associated with weather fronts, have wide-ranging impacts across the world. Here we use a deep learning algorithm to identify weather fronts in high resolution Community Earth System Model (CESM) simulations over the contiguous United States (CONUS), and evaluate the results using observational and reanalysis products. We further compare results between CESM simulations using present-day and future climate forcing, to study how these features might change with climate change. We find that detected front frequencies in CESM have seasonally varying spatial patterns and responses to climate change and are found to be associated with modeled changes in large scale circulation such as the jet stream. We also associate the detected fronts with precipitation and find that total and extreme frontal precipitation mostly decreases with climate change, with some seasonal and regional differences. Here, decreases in Northern Hemisphere summer frontal precipitation are largely driven by changes in the frequency of different front types, especially cold and stationary fronts. On the other hand, Northern Hemisphere winter exhibits some regional increases in frontal precipitation that are largely driven by changes in frontal precipitation intensity. While CONUS mean and extreme precipitation generally increase during all seasons in these climate change simulations, the likelihood of frontal extreme precipitation decreases, demonstrating that extreme precipitation has seasonally varying sources and mechanisms that will continue to evolve with climate change.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1982

A structure function representation theorem with applications to frequency stability estimation

Random processes with stationary nth differences serve as models for oscillator phase noise. A theorem which obtains the structure function (covariance of the nth differences) of such a process in terms of the differences of a single function of one time variable is proven. In turn, this function can easily be obtained from the spectral density of the process. The theorem is used for computing the variance of two estimators of frequency stability.

Greenhall, C. A.↗
DOE OSTI2020

Mechanical Characterization of Fe-Co-2V (Hiperco): Fatigue/Monotonic Testing Hardness Testing and Fractography

Fe-Co-2V is a popular metallic alloy used in electromagnetic applications. However, there is a lack of mechanical fatigue characterization of this alloy in the literature. In this work, Fe-Co-2V specimens with rectangular cross-sections were carefully prepared in accordance with standards. They were measured for surface roughness and then subjected to quasi-static monotonic testing, as well as fatigue testing at both 0.5 Hz and 1 Hz frequencies. Both Rockwell hardness and Vickers micro- hardness testing were performed. Additionally, scanning electron microscopy imaging of the fractured surfaces was done. The quasi-static testing revealed a flat yield region characteristic of Laders bands. Here, the fatigue results did not show significant differences or sensitivity to change in frequency, although the fatigue life was higher on average for the 0.5 Hz. However, the fatigue results differed from published work at 0.33 Hz. The fractography revealed purely brittle fracture, with clear chevron marks and fracture initiation always starting at the surface. Lastly, it was identified that the C, D, and F Rockwell hardness scales were appropriate for testing this material and that the grain size necessitated the use of the upper end of indentation force for Vickers micro-hardness testing.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Proposal Drafted for Allocating Space-to-Space Frequencies in the GPS Spectrum Bands

Radionavigation Satellite Service (RNSS) systems such as the U.S. Global Positioning System (GPS) and the Russian Global Navigation Satellite System (GLONASS) are primarily being used today in the space-to-Earth direction (i.e., from GPS satellite to Earth user) for a broad range of applications such as geological surveying; aircraft, automobile, and maritime navigation; hiking and mountain climbing; and precision farming and mining. However, these navigation systems are being used increasingly in space. Beginning with the launch of the TOPEX/Poseidon remote-sensing mission in 1992, over 90 GPS receivers have flown onboard spacecraft for such applications as real-time spacecraft navigation, three-axis attitude control, precise time synchronization, precision orbit determination, and atmospheric profiling. In addition to use onboard many science spacecraft, GPS has been used or is planned to be used onboard the shuttles, the International Space Station, the International Space Station Emergency Crew Return Vehicle, and many commercial satellite systems such as Orbcomm, Globalstar, and Teledesic. From a frequency spectrum standpoint, however, one important difference between the space and terrestrial uses of GPS is that it is being used in space with no interference protection. This is because there is no frequency allocation for the space-to-space use of GPS (i.e., from GPS satellite to user spacecraft) in the International Telecommunications Union (ITU) regulatory table of frequency allocations. If another space-based or groundbased radio system interferes with a spaceborne GPS user, the spaceborne user presently has no recourse other than to accept the interference. Consequently, for the past year and a half, the NASA Glenn Research Center at Lewis Field and other Government agencies have been working within ITU toward obtaining a GPS space-to-space allocation at the next World Radio Conference in the year 2000 (WRC 2000). Numerous interference studies have been conducted in support of a primary space-tospace allocation in the 1215- to 1260-MHz and 1559- to 1610-MHz RNSS bands. Most of these studies and analyses were performed by Glenn and submitted as U.S. input documents to the international Working Party 8D meetings in Geneva, Switzerland. In the structure of the ITU, Working Party 8D is responsible for frequency spectrum issues in the RNSS and the mobile satellite service (MSS). The full texts of the studies are available from the ITU web site under Working Party 8D contributions. Note that because spaceborne RNSS receivers operate in a receive-only mode with navigation signals already being broadcast toward the Earth, the addition of a space-tospace allocation will not result in interference with other systems. A space-based RNSS receiver, however, could experience interference from systems of other services, including intraservice interference from other RNSS systems. The interference scenarios examined in the studies can be inferred from the following frequency allocation charts. In these charts, services labeled in all capital letters (e.g., "ARNS") have primary status, whereas those labeled with sentence-style capitalization (e.g., "Amateur radio") have secondary status (i.e., a service with secondary status cannot claim interference protection from or cause harmful interference to a service with primary status). Charts showing the ITU frequency allocations in the 960 to 1350 MHZ range and the 1525-1660 MHZ range are discussed and presented.

Spence, Rodney L.↗
NASA NTRS2008

Neutron Stars and Black Holes Seen with the Rossi X-Ray Timing Explorer (RXTE)

Astrophysical X-rays bring information about location, energy, time, and polarization. X-rays from compact objects were seen in the first explorations to vary in time. Eclipses and pulsations have simple explanations that identified the importance of X-ray binaries and magnetic neutron stars in the first decade of X-ray astronomy. The dynamics of accretion onto stellar and supermassive black holes and onto neutron stars with relatively low magnetic fields shows up as more complex variations, quasi-periodic oscillations, noise with characteristic frequency spectra, broad-band changes in the energy spectra. To study these variations, RXTE instruments needed to have large area and operational flexibility to find transient activity and observe when it was present. Proportional counters and Phoswich scintillators provided it in a modest mission that has made textbook level contributions to understanding of compact objects. The first seen, and the brightest known, X-ray binary, Sco X-1 is one of a class of neutron stars with low mass companions. Before RXTE, none of these had been seen to show pulsations, though they were hypothesized to be the precursors of radio pulsars with millisecond periods and low magnetic fields. RXTE's large area led to identifying coherent millisecond pulsars in a subset which are relatively faint transients. It also led to identifying short episodes of pulsation during thermonuclear bursts, in sources where a steady signal is not seen. The X-ray stage verifies the evolution that produces millisecond radio pulsars.Masses and radii of neutron stars are being determined by various techniques, constraining the equation of state of matter at nuclear densities. Accretion should lead to a range of neutron star masses. An early stage of superstrong magnetic field neutron stars is now known to produce X-ray and gamma-ray bursts in crust quakes and magnetic field reconnection releases of energy. Soft Gamma Repeaters, Anomolous X-ray Pulsars, and high magnetic field rotation-powered pulsars are all now called magnetars, because they have pulse periods indicating they are slowing down as they would with magnetic dipole radiation for a surface field above 5x1013 gauss. The accretion disk has been connected to the launching of radio jets from black holes, and even from neutron stars. Estimates of the angular momenta of black holes are being made from different approaches, modelling a high frequency oscillation that may be related to how close the inner part of the accretion disk is to the black hole, modelling the continua spectra of the X-ray emission, and modeling the emission of red-shifted iron that may be emitted from the accretion disk. These investigations require early discovery of the black hole transient with the All Sky Monitor on RXTE or other monitoring information, frequent extended observations, and coordinated observations with missions that give higher energy resolution, or radio and infrared information.

Swank, Jean↗
DOE OSTI2025

Unified Universal Control and Coordination of Inverter-Based Resources, and Validation for a PV + Battery Hybrid Plant

As renewable energy deployment grows, hybrid power plants (HPPs) combining photovoltaic (PV) and battery systems must evolve to offer both energy and grid stability services. These systems typically include a mix of grid-following (GFL) and grid-forming (GFM) inverters, presenting unique coordination and control challenges. This Department of Energy–funded project developed and validated a Unified Universal Control and Coordination (UUCC) framework for such PV + battery hybrid plants, enabling seamless and stable operation, including ultrafast black start, autonomous synchronization, and robust frequency and voltage regulation, under different grid conditions. The project significantly advanced the understanding of inverter-based resource (IBR) control by developing and validating three complementary system-level approaches for hybrid GFL/GFM operation: 1. A combined Virtual Resistance (VR)-based GFL and Virtual Oscillator Control (VOC)-based GFM method, where each inverter type is governed by a specialized control strategy. Together, these achieve stable, fast-response coordination, eliminating inrush current and enabling smooth black start and grid synchronization across a wide range of grid strengths. 2. A Deadbeat-based UUCC strategy, which uses discrete-time, switching-cycle-level control for both GFL and GFM inverters. This approach replaces traditional PI/PLL control with a control parameter-free, high-bandwidth framework that supports stable LVRT and instantaneous synchronization under all conditions. 3. A benchmark comparison with Siemens’ commercial GFM microgrid controller, which provided a fast baseline platform. The commercial approach decoupled v & f control was implemented on a commercial microgrid controller.The baseline commercial benchmark helped highlight superior transient response and black start performance offered by the deadbeat and VOC approaches. These technical contributions offer substantial improvements over conventional inverter control schemes, which often rely on slow phase-locked loop (PLL)-based synchronization, require careful control parameters tuning, and prone to unstable in weak grids with GFL inverters and in stiff grid with GFM inverters therefore challenging for hybrid GFL+GFM under all grid conditions. The deadbeat-based UUCC framework enables simpler, faster, and more robust operation of hybrid IBR systems using wide-bandgap (WBG) devices such as SiC power semiconductors. The rapid expansion of hybrid distributed energy resources (DERs), including residential and commercial PV-BESS installations such as Tesla Powerwall, PV with vehicle-to-grid (V2G) capability, and other integrated configurations, presents complex operational challenges for medium-voltage radial distribution feeders. These networks are subject to frequent disturbances such as faults, switching operations, rapid reclosing sequences, and feeder reconfigurations, all of which introduce dynamic stress on IBRs. In addition, planned feeder segmentation and deliberate islanding for resilience will require DERs that can autonomously perform blackstart, establish voltage and frequency references, and resynchronize with the main grid. The advanced deadbeat-based UUCC control and blackstart functionalities developed in this project directly address these requirements, enabling decentralized and autonomous operation of inverter-dominated DERs in distribution systems under a wide range of fault and reconfiguration scenarios. From a public benefit perspective, these innovations enable more reliable and cost-effective integration of renewable energy into distribution networks. The ability to autonomously black start and stabilize grids under varying grid conditions support accelerates recovery from outages and support decentralized resilient energy systems. By reducing system complexity and improving performance, this project lays critical groundwork for future inverter-dominated power grids that are clean, reliable, and accessible to all.

14 SOLAR ENERGY↗
DOE OSTI2021

PMU-data-driven Event Classification in Power Transmission Grids

This paper presents an event classification in transmission grids. The convolutional neural network (CNN)-based classifier is proposed to capture the temporal similarity of time-synchronized data stream from phasor measurement units (PMUs). The proposed CNN is trained using Bayesian optimization to search for the best hyperparameters. The effectiveness of the proposed event classification is validated through the real-world dataset from the U.S. transmission grids. This dataset includes line outage, transformer outage, frequency, and oscillation events. The validation process also includes different PMU outputs, such as voltage magnitude, phase angle, current magnitude, frequency, and rate of change of frequency (ROCOF). The results show that ROCOF gives the best classification performance compared to other PMU outputs. In addition, it is shown that the classifier trained with a larger dataset has higher accuracy. Moreover, the superiority of the proposed method is validated through comparison with other state-of-the-art classification methods.

Niazazari, Iman↗
NASA NTRS1988

Determination of rock type on Mercury and the moon through remote sensing in the thermal infrared

Thermal infrared emission spectra of the moon and Mercury have been obtained using the Si:As photoconductor and circular variable filter at the NASA Infrared Telescope Facility on Mauna Kea, Hawaii. Lunar spectra from 7.2 to 12.2 microns for two different locations in the south polar highlands have Christiansen frequency peaks at 8.1 microns and 7.9 microns, respectively. This indicates different compositions at the two locations; mafic in the first case, more felsic in the second. Emission spectra from Mercury are not as spatially localized,; however, the longitude of maximum contribution to the spectrum can be calculated from thermal models of the earth-facing disk. Results for areas centered at two longitudes have been obtained. Two locations in the intercrater plains were observed. At 40-deg longitude (very near the crater Homer), a peak at 7.9 microns indicates mafic igneous rock type. Spectra emanating from 46-deg longitude have peaks at 7.8 microns, indicating a region borderline between mafic and intermediate composition.

Tyler, Ann L.↗
DOE OSTI2021

Data Challenges for Structural Health Monitoring of Electrical Machines [Slides]

Induction motors (ID) consist of a stator and a rotor. Induction motor slip decreases with decreasing load. Induction motor slip decreases with decreasing load. This talk will focus on removing closely coupled power grid frequencies in an effort to observe the true dynamic response signature of induction motors. Using the time difference between the zeros, we found the frequency as it changes over time for each of the 3 phases. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The Kalman filter rapidly synchronizes with the expected output. The sidebands were recreated using spectral subtraction. The frequency domain shows the reduction in magnitude of the power grid frequency the Kalman output was subtracted out. Kalman filtering also reveals important data about the sidebands in healthy motors. The Continuous Wavelet Transform is an alternative to a Bandpass IIR filter used in the analysis of the acceleration data. Analysis of the acceleration data reveals 4 sidebands around the slip frequency.

42 ENGINEERING↗
NASA NTRS1995

A globally efficient means of distributing UTC time and frequency through GPS

Time and frequency outputs comparable in quality to the best laboratories have been demonstrated on an integrated system suitable for field application on a global basis. The system measures the time difference between 1 pulse-per-second (pps) signals derived from local primary frequency standards and from a multi-channel GPS C/A receiver. The measured data is processed through optimal SA Filter algorithms that enhance both the stability and accuracy of GPS timing signals. Experiments were run simultaneously at four different sites. Even with large distances between sites, the overall results show a high degree of cross-correlation of the SA noise. With sufficiently long simultaneous measurement sequences, the data shows that determination of the difference in local frequency from an accepted remote standard to better than 1 x 10(exp -14) is possible. This method yields frequency accuracy, stability, and timing stability comparable to that obtained with more conventional common-view experiments. In addition, this approach provides UTC(USNO MC) in real time to an accuracy better than 20 ns without the problems normally associated with conventional common-view techniques. An experimental tracking loop was also set up to demonstrate the use of enhanced GPS for dissemination of UTC(USNO MC) over a wide geographic area. Properly disciplining a cesium standard with a multi-channel GPS receiver, with additional input from USNO, has been found to permit maintaining a timing precision of better than 10 ns between Palo Alto, CA and Washington, DC.

Kusters, John A.↗
NASA NTRS1983

An improved finite-difference analysis of uncoupled vibrations of tapered cantilever beams

An improved finite difference procedure for determining the natural frequencies and mode shapes of tapered cantilever beams undergoing uncoupled vibrations is presented. Boundary conditions are derived in the form of simple recursive relations involving the second order central differences. Results obtained by using the conventional first order central differences and the present second order central differences are compared, and it is observed that the present second order scheme is more efficient than the conventional approach. An important advantage offered by the present approach is that the results converge to exact values rapidly, and thus the extrapolation of the results is not necessary. Consequently, the basic handicap with the classical finite difference method of solution that requires the Richardson's extrapolation procedure is eliminated. Furthermore, for the cases considered herein, the present approach produces consistent lower bound solutions.

Subrahmanyam, K. B.↗
NASA NTRS1979

Field measurement of penetrator seismic coupling in sediments and volcanic rocks

Field experiments were conducted to determine experimentally how well a seismometer installed using a penetrator would be coupled to the ground. A dry lake bed and a lava bed were chosen as test sites to represent geological environments of two widely different material properties. At each site, two half-scale penetrators were fired into the ground, a three-component geophone assembly was mounted to the aft end of each penetrator, and dummy penetrators were fired at various distances to generate seismic signals. The recorded signals were digitized, and cross-spectral analyses were performed to compare the observed signals in terms of power spectral density ratio, coherence and phase difference. The analyses indicate that seismometers deployed by penetrators will be as well coupled to the ground as are seismometers installed by conventional methods for the frequency range of interest in earthquake seismology, although some minor differences were observed at frequencies near the upper limit of the frequency band.

Nakamura, Y.↗
DOE OSTI2022

Dehydration of gas-phase benzyl amine alcohols studied at atmospheric pressure

Gas-phase ion chemistry is a useful approach for the investigation of physical organic chemistry and the study of reactivity, structure, and thermochemical properties of ionic and neutral organic substrates. Herein, one-step dehydration of gas-phase benzyl amine alcohols to give benzazetidines was discovered without the use of catalysts. Mechanistic investigations of the gas-phase dehydration reactions were explored to study the possible influence of charged microdroplet acceleration during electrospray ionization (ESI) and collisions occurring during ion transfer through the atmospheric pressure interface (API) of the mass spectrometer. The product ion distribution was observed to be less sensitive to droplet effects (spray distance and voltage), and temperature of transfer capillary in the API. However, the product ion distribution exhibit high sensitivity to different S-lens radio frequency (RF) voltage of the API, providing evidence that the dehydration reaction is driven by collisions during ion transfer in the API. With this insight, we developed atmospheric pressure thermal dissociation platform that allowed thermal-induced collisions outside of the mass spectrometer when the benzyl amine alcohols are carried through a heated coiled tube. Up to 98% dissociation efficiency was achieved with the coiled tube heated to a temperature of 200 °C, yielding only the desired benzazetidine product. Finally, by performing the atmospheric pressure thermal dissociation experiment outside of the mass spectrometer, we believe it will be straightforward to collect the dehydration product.

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

Theoretical study of the electronic, thermodynamic, and thermo-conductive properties of y-LiAlO2 with 6Li isotope substitutions for tritium production

Lithium aluminate has attracted researchers’ interests due to its wide applications. The structural, electronic, optical, lattice phonon thermodynamic, and thermo-conductive properties of ?-LiAlO2 with 6Li-isotope substitution are investigated by density functional theory and lattice phonon dynamics. The calculated results show that ?-LiAlO2 possesses a wide band-gap of 4.63 eV. The valence band is mainly formed by p orbitals of Li, O, and Al. The calculated lattice thermal conductivity of ?-LiAlO2 is found to be in good agreement over a wide range of temperatures with the available experimental data. The calculated dielectric matrix shows anisotropic behavior along z and x (or y) axes. Due to the wide band-gap, the optical conductivity of ?-LiAlO2 is mainly contributed from the electron hopping between valence-conduction bands. Substitution of 7Li with 6Li isotope in ?-LiAlO2 leads to observable differences in the lattice phonon frequencies at higher frequencies (>8THz) and to slight changes in corresponding thermal conductivity and the infrared and Raman spectra which are in good agreement with the measured data. The relevance of these properties for tritium production through 6Li absorbing neutron in nuclear reactors is discussed.

ab initio thermodynamics, ?-LiAlO2 and 6Li-isotope↗