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At least 757 records · Page 42

NASA Global Hawk Project Update and Future Plans: A New Tool for Earth Science Research

Science objectives include: First demonstration of the Global Hawk unmanned aircraft system (UAS) for NASA and NOAA Earth science research and applications; Validation of instruments on-board the Aura satellite; Exploration of trace gases, aerosols, and dynamics of remote upper Troposphere/lower Stratosphere regions; Sample polar vortex fragments and atmospheric rivers; Risk reduction for future missions that will study hurricanes and atmospheric rivers.

Naftel, Chris↗

United States Forest Disturbance Trends Observed Using Landsat Time Series

Disturbance events strongly affect the composition, structure, and function of forest ecosystems; however, existing U.S. land management inventories were not designed to monitor disturbance. To begin addressing this gap, the North American Forest Dynamics (NAFD) project has examined a geographic sample of 50 Landsat satellite image time series to assess trends in forest disturbance across the conterminous United States for 1985-2005. The geographic sample design used a probability-based scheme to encompass major forest types and maximize geographic dispersion. For each sample location disturbance was identified in the Landsat series using the Vegetation Change Tracker (VCT) algorithm. The NAFD analysis indicates that, on average, 2.77 Mha/yr of forests were disturbed annually, representing 1.09%/yr of US forestland. These satellite-based national disturbance rates estimates tend to be lower than those derived from land management inventories, reflecting both methodological and definitional differences. In particular the VCT approach used with a biennial time step has limited sensitivity to low-intensity disturbances. Unlike prior satellite studies, our biennial forest disturbance rates vary by nearly a factor of two between high and low years. High western US disturbance rates were associated with active fire years and insect activity, while variability in the east is more strongly related to harvest rates in managed forests. We note that generating a geographic sample based on representing forest type and variability may be problematic since the spatial pattern of disturbance does not necessarily correlate with forest type. We also find that the prevalence of diffuse, non-stand clearing disturbance in US forests makes the application of a biennial geographic sample problematic. Future satellite-based studies of disturbance at regional and national scales should focus on wall-to-wall analyses with annual time step for improved accuracy.

Masek, Jeffrey G.↗

Radiometric approach for the detection of picophytoplankton assemblages across oceanic fronts

Cell abundances of Prochlorococcus, Synechococcus, and autotrophic picoeukaryotes were estimated in surface waters using principal component analysis (PCA) of hyperspectral and multispectral remote-sensing reflectance data. This involved the development of models that employed multilinear correlations between cell abundances across the Atlantic Ocean and a combination of PCA scores and sea surface temperatures. The models retrieve high Prochlorococcus abundances in the Equatorial Convergence Zone and show their numerical dominance in oceanic gyres, with decreases in Prochlorococcus abundances towards temperate waters where Synechococcus flourishes, and an emergence of picoeukaryotes in temperate waters. Fine-scale in-situ sampling across ocean fronts provided a large dynamic range of measurements for the training dataset, which resulted in the successful detection of fine-scale Synechococcus patches. Satellite implementation of the models showed good performance (R(exp 2) > 0.50) when validated against in-situ data from six Atlantic Meridional Transect cruises. The improved relative performance of the hyperspectral models highlights the importance of future high spectral resolution satellite instruments, such as the NASA PACE mission’s Ocean Color Instrument, to extend our spatiotemporal knowledge about ecologically relevant phytoplankton assemblages.

Priscila Kienteca Lange↗

Free Energy Landscapes for Elucidating the Structural Consequences of Exon-20 mutations on the ErbB Family of Protein Kinases

The ErbB family of protein kinases plays an important role in major cellular functions and consequently mutations in the functional regions of these proteins are implicated in several types of cancer growths. To envision rational design of small molecule drugs that target the diseased proteins it is important to quantify the structural effects of the mutations, as some of these mutants render the protein resistant to tyrosine kinase inhibitors (TKIs). Herein we use advanced sampling techniques and long-timescale molecular dynamics simulations to predict the effect of major exon 20 mutations on the ErbB family, specifically EGFR and HER2 proteins. Exon 20 mutations have been clinically known to induce TKI resistance, though the mechanisms of such an effect is poorly understood. By mapping out the free energy landscape of the mutants and comparing them against the wild-type, we elucidate the structural differences in the binding pocket region that alter the nature of drug-protein interactions. We believe that these insights will play a pivotal role in developing small molecule drugs that overcome the TKI resistance.

Ashwin Ravichandran↗

A Minimal Low-Earth Orbit Mission to Obtain Acceleration Parallax Measurements for Low-Mass Free-Floating Planets

We propose a minimal mission to LEO to obtain the masses of low-mass free-floating planets (FFP) using acceleration parallax measurements. Theoretically these low-mass FFP are unlikely to have formed in situ by processes that produce high-mass FFP and stars but rather have been ejected from exoplanetary systems as they become dynamically relaxed during formation. A large statistical sample of such FFP will have significant leverage on planet formation theory

Richard K Barry↗

Integrated Modeling of Spacecraft Touch-and-Go Sampling

An integrated modeling tool has been developed to include multi-body dynamics, orbital dynamics, and touch-and-go dynamics for spacecraft covering three types of end-effectors: a sticky pad, a brush-wheel sampler, and a pellet gun. Several multi-body models of a free-flying spacecraft with a multi-link manipulator driving these end-effectors have been tested with typical contact conditions arising when the manipulator arm is to sample the surface of an asteroidal body. The test data have been infused directly into the dynamics formulation including such information as the mass collected as a function of end-effector longitudinal speed for the brush-wheel and sticky-pad samplers, and the mass collected as a function of projectile speed for the pellet gun sampler. These data represent the realistic behavior of the end effector while in contact with a surface, and represent a low-order model of more complex contact conditions that otherwise would have to be simulated. Numerical results demonstrate the adequacy of these multibody models for spacecraft and manipulator- arm control design. The work contributes to the development of a touch-and-go testbed for small body exploration, denoted as the GREX Testbed (GN&C for Rendezvous-based EXploration). The GREX testbed addresses the key issues involved in landing on an asteroidal body or comet; namely, a complex, low-gravity field; partially known terrain properties; possible comet outgassing; dust ejection; and navigating to a safe and scientifically desirable zone.

Quadrelli, Marco↗

Chaotic Dynamics of Trans-Neptunian Objects Perturbed by Planet Nine

Observations of clustering among the orbits of the most distant trans-Neptunian objects (TNOs) has inspired interest in the possibility of an undiscovered ninth planet lurking in the outskirts of the solar system. Numerical simulations by a number of authors have demonstrated that, with appropriate choices of planet mass and orbit, such a planet can maintain clustering in the orbital elements of the population of distant TNOs, similar to the observed sample. However, many aspects of the rich underlying dynamical processes induced by such a distant eccentric perturber have not been fully explored. We report the results of our investigation of the dynamics of coplanar test-particles that interact with a massive body on an circular orbit (Neptune) and a massive body on a more distant, highly eccentric orbit (the putative Planet Nine). We find that a detailed examination of our idealized simulations affords tremendous insight into the rich test-particle dynamics that are possible. In particular, we find that chaos and resonance overlap plays an important role in particles’ dynamical evolution. We develop a simple mapping model that allows us to understand, in detail, the web of overlapped mean-motion resonances explored by chaotically evolving particles. We also demonstrate that gravitational interactions with Neptune can have profound effects on the orbital evolution of particles. Our results serve as a starting point for a better understanding of the dynamical behavior observed in more complicated simulations that can be used to constrain the mass and orbit of Planet Nine.

79 ASTRONOMY AND ASTROPHYSICS↗

Photocarrier Dynamics in TlGaS 2 Nanoflakes and van der Waals Heterostructures with Hexagonal Boron Nitride and WS 2 Nanoflakes: Implications for Optoelectronic Applications

We present an experimental investigation on photocarrier dynamics in a TlGaS 2 bulk crystal and its heterostructures with hexagonal BN and WS 2 . The samples were obtained by mechanical exfoliation and dry transfer techniques. The photocarrier dynamics was monitored by a transient absorption technique. We observed a direct optical transition of about 555 nm in the TlGaS 2 crystal. By utilizing transient absorption of that transition, we obtained a hot-carrier energy relaxation time of less than 1 ps and a carrier lifetime of about 300 ps in TlGaS 2 at room temperature. In the hexagonal-BN-TlGaS 2 heterostructure, the photocarrier dynamics was similar to that in TlGaS 2 , indicating the type-I band alignment of this structure with both band extremes located in TlGaS 2 . In the monolayer WS 2 -TlGaS 2 heterostructure, we observed charge transfer from TlGaS 2 to WS 2 and an extended lifetime of the transferred carriers in WS 2 . Here, these results introduce TlGaS 2 as a promising layered material for developing two-dimensional van der Waals materials that can be combined with other two-dimensional materials for various optoelectronic devices.

36 MATERIALS SCIENCE↗

Pressure-induced nonmonotonic cross-over of steady relaxation dynamics in a metallic glass

Relaxation dynamics, as a key to understand glass formation and glassy properties, remains an elusive and challenging issue in condensed matter physics. In this work, in situ high-pressure synchrotron high-energy X-ray photon correlation spectroscopy has been developed to probe the atomic-scale relaxation dynamics of a cerium-based metallic glass during compression. Although the sample density continuously increases, the collective atomic motion initially slows down as generally expected and then counterintuitively accelerates with further compression (density increase), showing an unusual nonmonotonic pressure-induced steady relaxation dynamics cross-over at ~3 GPa. Furthermore, by combining in situ high-pressure synchrotron X-ray diffraction, the relaxation dynamics anomaly is evidenced to closely correlate with the dramatic changes in local atomic structures during compression, rather than monotonically scaling with either sample density or overall stress level. In conclusion, these findings could provide insight into relaxation dynamics and their relationship with local atomic structures of glasses.

36 MATERIALS SCIENCE↗

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

Many physical phenomena must be accounted for to accurately model solution-phase optical spectra line shapes, from the sampling of chromophore-solvent configurations to the electronic-vibrational transitions leading to vibronic fine structure. Here we thoroughly explore the role of nuclear quantum effects, direct and indirect solvent effects, and vibronic effects in the computation of the optical spectrum of the aqueously solvated anionic chromophores of green fluorescent protein (GFP) and photoactive yellow protein (PYP). By analyzing the chromophore and solvent configurations, the distributions of vertical excitation energies, the absorption spectra computed within the ensemble approach, and the absorption spectra computed within the ensemble plus zero-temperature Franck-Condon approach, we introduce how solvent, nuclear quantum effects, and vibronic transitions alter the optical absorption spectra. We discover that including nuclear quantum effects in the sampling of chromophore-solvent configurations using ab initio path integral molecular dynamics simulations leads to improved spectral shapes through three mechanisms. The three mechanisms that lead to line shape broadening and a better description of the high-energy tail are softening of heavy atom bonds in the chromophore that couple to the optically bright state, widening the distribution of vertical excitation energies from more diverse solvation environments, and redistributing spectral weight from the 0-0 vibronic transition to higher energy vibronic transitions when computing the Franck-Condon spectrum in a frozen solvent pocket. The absorption spectra computed using the combined ensemble plus zero-temperature Franck-Condon approach yield significant improvements in spectral shape and width compared to spectra computed with the ensemble approach. Using the combined approach with configurations sampled from path integral molecular dynamics trajectories presents a significant step forward in accurately modeling the absorption spectra of aqueously solvated chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refinement of MLIPs, initially trained on a dataset constructed via ab initio molecular dynamics (AIMD) simulations, supplemented by adaptive biasing forces, to enrich the sampling of catalytically relevant configurations. Our results reveal that by incorporating collective variables that capture the behavior of the reactant molecule, as well as additional frames that describe the dynamic response of the catalytic surface, it is possible to enhance considerably the accuracy of predicted energies and forces. By employing enhanced sampling schemes in the refinement of the MLIP, we systematically explore the potential energy surface, leading to a refined MLIP capable of predicting DFT-level energies and forces and replicating key geometric characteristics of the catalytic system. The resulting free energy landscapes at several temperatures provide a detailed view of the thermodynamics and dynamics of methane activation. Specifically, as methane approaches and dissociates on the catalytic surface, the process involves the dynamic interplay of CH 4 and the Ni catalyst that includes both enthalpic and entropic contributions. The progression towards the transition state involves an CH 4 moiety that is increasingly restrained in its ability to rotate or translate, while the stage following the transition state is characterized by a notable rise of the Ni atom that interacts with the cleaved C–H bond. Furthermore, this leads to an increase in the mobility of the adsorbed species, a feature that becomes more pronounced at higher temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design of an 8-channel 40 GS/s 20 mW/Ch waveform sampling ASIC in 65 nm CMOS

One picosecond timing resolution is the entry point to signature based searches relying on secondary/tertiary vertices and particle identification. We describe PSEC5, an 8-channel 40 GS/s waveform-sampling ASIC in TSMC 65 nm process targetting one picosecond resolution at 20 mW power per channel. Each channel consists of four fast and one slow switched capacitor arrays (SCA), allowing for picosecond time resolution combined with a long effective buffer. Each fast SCA is 1.6 ns long and has a nominal sampling rate of 40 GS/s. The slow SCA is 204.8 ns long and samples at 5 GS/s. Recording of the analog data for each channel is triggered by a fast discriminator capable of multiple triggering during the window of the slow SCA. To achieve a large dynamic range, low leakage, and high bandwidth, the SCA sampling switches are implemented as 2.5 V nMOSFETs controlled by 1.2 V shift registers. Stored analog data are digitized by an external ADC at 10 bits or better. Specifications on operational parameters include a 4 GHz analog bandwidth and a dead time of 20 microseconds, corresponding to a 50 kHz readout rate, determined by the choice of the external ADC. PSEC5 has been submitted for fabrication.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Receiver Gain Modulation Circuit

A receiver gain modulation circuit (RGMC) was developed that modulates the power gain of the output of a radiometer receiver with a test signal. As the radiometer receiver switches between calibration noise references, the test signal is mixed with the calibrated noise and thus produces an ensemble set of measurements from which ensemble statistical analysis can be used to extract statistical information about the test signal. The RGMC is an enabling technology of the ensemble detector. As a key component for achieving ensemble detection and analysis, the RGMC has broad aeronautical and space applications. The RGMC can be used to test and develop new calibration algorithms, for example, to detect gain anomalies, and/or correct for slow drifts that affect climate-quality measurements over an accelerated time scale. A generalized approach to analyzing radiometer system designs yields a mathematical treatment of noise reference measurements in calibration algorithms. By treating the measurements from the different noise references as ensemble samples of the receiver state, i.e. receiver gain, a quantitative description of the non-stationary properties of the underlying receiver fluctuations can be derived. Excellent agreement has been obtained between model calculations and radiometric measurements. The mathematical formulation is equivalent to modulating the gain of a stable receiver with an externally generated signal and is the basis for ensemble detection and analysis (EDA). The concept of generating ensemble data sets using an ensemble detector is similar to the ensemble data sets generated as part of ensemble empirical mode decomposition (EEMD) with exception of a key distinguishing factor. EEMD adds noise to the signal under study whereas EDA mixes the signal with calibrated noise. It is mixing with calibrated noise that permits the measurement of temporal-functional variability of uncertainty in the underlying process. The RGMC permits the evaluation of EDA by modulating the receiver gain using an external signal. Without the RGMC, samples of calibrated references from radiometers form an ensemble data set of the natural occurring fluctuations within a receiver. By driving the gain of an otherwise stable receiver with an external signal, the conceptual framework and generalization of the mathematics of EDA can be tested. A series of measurements was conducted to evaluate and characterize the performance of the RGMC. Test signals stepped the RGMC across its dynamic range of performance using a radiometer that sampled four noise references; analysis indicates that the RGMC successfully modulated the receiver gain with an external signal. Calibration algorithms applied to four noise references demonstrate the RGMC produced ensemble data sets of the external signal.

Jones, Hollis↗

In Situ Observation of Growth Dynamics in DECLIC Directional Solidification Insert Onboard ISS: DSI-R Flight Campaign

The study of solidification microstructure formation is of utmost importance for materials design and processing, as solid-liquid interface patterns largely govern mechanical and physical properties. Pattern selection occurs under dynamic conditions of growth in which the initial morphological instability evolves nonlinearly and undergoes a reorganization process. The dynamic and nonlinear nature of this instability renders in situ observation of the interface an invaluable tool to gain knowledge on the time-evolution of the interface pattern. Transparent organic analogs, which solidify like metallic alloys, allow direct visualization of interface dynamics. Extensive ground-based studies of both metallic and organic bulk samples have established the presence of significant convection during solidification processes that alters the formation of interfacial microstructures. A reduced-gravity environment is therefore mandatory for fluid flow elimination in bulk samples. In the framework of the CNES project MISOL3D (MIcrostrutures de SOLidification 3D) and the NASA projects DSIP (Dynamical Selection of 3D Interface Patterns), SPADES (SPAtiotemporal Evolution of three-dimensional DEndritic array Structures) and CAMUS (ComputAtional Studies of MicrostrUcture Formation During Alloy Solidification in Microgravity), we participated in the development of the Directional Solidification Insert (DSI) of the DEvice for the study of Critical Liquids and Crystallization (DECLIC). The DECLIC-DSI is dedicated to in situ and real-time characterization of solid-liquid interface patterns during directional solidification of transparent alloys in diffusive transport regime. Between April 2010 and March 2011, the first ISS campaign (DSI) explored the entire range of microstructures resulting in unprecedented observations. A second campaign (DSI-R), performed between October 2017 and December 2018, in which the insert contained an alloy of higher solute concentration, allowed to complete the benchmark database. The increase of solute concentration resulted in well-developed dendritic patterns at lower velocities (lower interface curvature and larger tip radius). The microstructure resulting from dendritic growth is dominant in metallurgy so that it is fundamental to understand the mechanisms of its formation. The main aims of this experimental campaign are to understand: the mechanisms of the cell to dendrite transition, the fundamental mechanisms of sidebranching formation, the dependence of dendrite tip shapes on growth conditions, the interaction of primary array and secondary sidebranches, and the influence of subgrain boundaries on the spatiotemporal organization of the array structure. Preparation, analysis and interpretation of the experiments performed onboard ISS are considerably enhanced by experiments performed on ground using thin-samples (Pr. Trivedi’s group) and phase-field simulations of microstructure formation in a diffuse growth regime (Pr. Karma’s group). In this summary, we will present an initial assessment of the results obtained during the DSI-R campaign. Nomenclature Vp: pulling velocity G: thermal gradient L: solidified length rtip: tip curvature radius Acronyms/Abbreviations CADMOS: Centre d'Aide au Développement des activités en Micro-pesanteur et des Opérations Spatiales CNES: Centre National d’Études Spatiales DECLIC: Device for the study of Critical LIquids and Crystallization DSI: Directional Solidification Insert DSI-R: Directional Solidification Insert - Refurbish ISS: International Space Station NASA: National Aeronautics and Space Administration PF: phase-field SCN: Succinonitrile 3D: three-dimensional

Mota, F.L.↗

Laplacian Smoothing Stochastic Gradient Markov Chain Monte Carlo

As an important Markov chain Monte Carlo (MCMC) method, the stochastic gradient Langevin dynamics (SGLD) algorithm has achieved great success in Bayesian learning and posterior sampling. Furthermore, SGLD typically suffers from a slow convergence rate due to its large variance caused by the stochastic gradient. In order to alleviate these drawbacks, we leverage the recently developed Laplacian smoothing technique and propose a Laplacian smoothing stochastic gradient Langevin dynamics (LS-SGLD) algorithm. We prove that for sampling from both log-concave and non-log-concave densities, LS-SGLD achieves strictly smaller discretization error in 2-Wasserstein distance, although its mixing rate can be slightly slower. Experiments on both synthetic and real datasets verify our theoretical results and demonstrate the superior performance of LS-SGLD on different machine learning tasks including posterior sampling, Bayesian logistic regression, and training Bayesian convolutional neural networks.

97 MATHEMATICS AND COMPUTING↗

Dynamic Mechanical Analysis of Post-Cured Bismaleimide Resins for Composite-Overwrapped Combustion Chambers Cycled From Cryogenic to High Temperatures

In support of the Rapid Analysis and Manufacturing Propulsion Technology (RAMPT) project, samples made of polybismaleimide (BMI) resin were made and tested under cryogenic conditions. Neat resin samples were tested for multiple cycles, from high temperature (300°C) to cryogenic temperature (-150°C), to replicate the conditions a rocket engine assembly would experience in a test campaign and in operation. To increase the glass transition temperature (and thus mechanical stability), samples were exposed to different post-cure temperatures and were tested using a dynamic mechanical analysis (DMA) instrument. Consistent with expectations, the BMI samples post-cured at higher temperatures generally resulted in higher storage modulus under high temperature test conditions but at the expense of storage modulus values at low temperature test conditions.

Christopher Stelter↗

Highly Recyclable, Mechanically Isotropic and Healable 3D-Printed Elastomers via Polyurea Vitrimers

Delamination of three-dimensional (3D) printed polymer materials by fused deposition modeling (FDM) is a long-standing challenge in additive manufacturing (AM). With numerous efforts devoted to modification of commercially available thermoplastic FDM filaments, developing printing polymeric materials with new chemical design that could intrinsically improve interlayer adhesion, especially combined with other benefits, is in high demand. Herein, we developed a polyurea vitrimer with heat-driven malleability, which is printed to different 3D geometries using FDM. Significantly improved interlayer adhesion was observed by post-annealing the printed samples close to its topology-freezing transition temperature upon which fast associative dynamic covalent bonds exchange reaction occurs. Isotropic mechanical properties were achieved as demonstrated with printed tensile samples with different infill directions. Finally, the printed materials could be fully recycled for five generations with retained mechanical properties. Furthermore, the mechanical performance of the printed sample could also be repaired after damage.

36 MATERIALS SCIENCE↗

Phenomenological Model of Nonlinear Dynamics and Deterministic Chaotic Gas Migration in Bentonite: Experimental Evidence and Diagnostic Parameters

Understanding gas migration in compacted clay materials, e.g., bentonite and claystone, is important for the design and performance assessment of an engineered barrier system of a radioactive waste repository system, as well as many practical applications. Existing field and laboratory data on gas migration processes in low-permeability clay materials demonstrate the complexity of flow and transport processes, including various types of instabilities, caused by nonlinear dynamics of coupled processes of liquid–gas exchange, dilation, fracturing, fracture healing, etc., which cannot be described by classical models of fluid dynamics in porous media. We here show that the complexity of gas migration processes can be explained using a phenomenological concept of nonlinear dynamics and deterministic chaos theory. To do so, we analyzed gas pressure and gas influx (i.e., input) and outflux (i.e., output), recorded during the gas injection experiment in the compact Mx80-D bentonite sample, and calculated a set of the diagnostic parameters of nonlinear dynamics and chaos, such a global embedding dimension, a correlation dimension, an information dimension, and a spectrum of Lyapunov exponents, as well as plotted 2D and 3D pseudo-phase-space strange attractors, based on the univariate influx and outflux time series data. These results indicate the presence of phenomena of low-dimensional deterministic chaotic behavior of gas migration in bentonite. In particular, during the onset of gas influx in the bentonite core, before the breakthrough, the development of gas flow pathways is characterized by the process of chaotic gas diffusion. After the breakthrough, with inlet-to-outlet movement of gas, the prevailing process is chaotic advection. During the final phase of the experiment, with no influx to the sample, the relaxation pattern of gas outflux is resumed back to a process of chaotic diffusion. The types of data analysis and a proposed phenomenological model can be used to establish the basic principles of experimental data-gathering, modeling predictions, and a research design.

36 MATERIALS SCIENCE↗