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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Quantifying Rates of Erosion Using Historical Aerial Photos - 19478

Erosion can play an important role in the fate and transport of waste at sites where disposal of long-lived waste is anticipated. The statistical characterization of key processes related to erosion is essential to the understanding of site stability through time. In this work multi-temporal historical aerial images are analyzed in conjunction with orthophotography and Lidar data to develop probability distributions for variables representing important erosion processes. Scans of photographic negatives were obtained for multiple photographs and several negatives were scanned with a calibrated photogrammetric scanner by Geomni (formerly Blue Skies Consulting) in Belen, New Mexico. Other negatives were provided by USDA or scanned on a high-resolution, large format media scanner in the United States National Archives Cartographic Research Room, College Park, Maryland (1939). An additional set of aerial photographs was obtained from the USGS EROS Data Center web site. For other years, photographic prints were available for aerial photography. Several prints were scanned with a large-format media scanner at 1200 dpi. Ground control points for selected digital images used in the stereoscopic analyses were identified in ArcMap. Ground control points were collected by matching features which could be identified in the aerial photography as well as the orthophotography or shaded relief imagery from the Lidar dataset. Such features included fence line intersections, road intersections, railroad bridges, and structures, depending on the age of the photography. Many old fence lines and abandoned roads remained visible in the shaded relief imagery while they were completely obscured by tree canopy in modern photography. Ground control elevations were sampled from the Lidar-based DEM or directly from point clouds. The image coordinates and matching three-dimensional projected coordinates of the ground control points were exported to IDL where parameters for a three-dimensional direct linear transformation (DLT) were obtained. Built-in singular value decomposition routines were used to solve an overdetermined set of equations for the eleven parameters of the DLT for a particular historical photograph. A solution to the DLT parameters was obtained for each historical aerial photograph in which features of interest were identified using the stereoscope. Ultimately, this process resulted in the identification of locations for features like gully heads using both the Lidar dataset and projection of the estimated location from the historical aerial photo under consideration back to the Lidar dataset. The distance between the estimate of the location from the historical image and that of the Lidar dataset was the estimated distance the feature has moved. This distance was then divided by the number of years between the Lidar dataset and the year of the historical aerial image of interest to get a rate of movement through time. This was done for several dozen points on each historical aerial image. There was inevitable uncertainty associated with the estimation of points from the historical aerial imagery. This includes estimation of changes in locations of features like gully heads through time. In this work a method to estimate the uncertainty associated with measurements of locations of features using the stereoscopic analysis is developed and applied. For features with locations in space that do not change (e.g., road intersections, etc.) the difference in measurements of locations from the Lidar dataset and that of the estimate from the historical aerial image provides an observation of the measurement error. These points used to estimate the measurement error are referred to as control points. For each of the historical aerial images, a different measurement error distribution is estimated using control points. These measurement errors are combined with the estimated distances from the stereoscopic analyses to produce distributions of gully retreat rates and hillslope erosion rates used along with output from Erosion Working Group (EWG) Landscape Evolution Models (LEMs) to provide statistical probability distributions for input into the PPA Model. Specifically, gully head retreat rate and gully widening rate were characterized using statistical probability distributions. The central limit theorem was then applied to develop rates that represent long-term averages that are used to inform a PPA Model built in GoldSim. The importance of these rates with respect to characterization of future risk can then assessed using sensitivity analyses. This provides an approach to determine if subsequent reduction of the uncertainty associated with the probability distributions of erosion rates will correspond to meaningful reduction in the estimation of future risk from the site. Ultimately this is a general method that utilizes historical aerial imagery to estimate rates of erosion with uncertainty. This information can be used to inform PPA models to project future risks from a given site. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1989

Tau approximation techniques for identification of coefficients in parabolic PDE

A variant of the Tau method, called the weak Tau method, is developed on the basis of the weak form of the PDE for use in least-squares parameter estimation; also presented is a suitable abstract convergence framework. The emphasis is on the theoretical framework that allows treatment of the weak Tau method when it is applied to a wide class of inverse problems, including those for diffusion-advection equations, the Fokker-Planck model for population dynamics, and damped beam equations. Extensive numerical testing of the weak Tau method has demonstrated that it compares quite favorably with existing methods.

Banks, H. T.↗
DOE OSTI2017

A Background-Subtracted Search for Annual Modulation in CDMS II

The identification of dark matter is one of the outstanding problems of our time. Cos- mological and astrophysical clues such as structure formation and relic densities, anomalous galaxy rotation curves, and mass density profiles provide ample evidence of an undetected mass component of the universe. Meanwhile, recent advancements in particle physics point toward extensions to the Standard Model, many of which posit candidates for new particles and new physics at the weak scale and beyond. If, as expected, the confluence of the hints of new physics in particle physics, astrophysics, and cosmology at the weak scale is more than coincidence, the detection of dark matter will pave the way for a paradigm shift in our fundamental understanding of the universe.Weakly interacting massive particles (WIMPs), in particular, are a well-motivated class of candidates for particle dark matter. Naturally predicted in supersymmetry (SUSY), WIMPs are stable, weakly-interacting, and produced in sufficient abundance to comprise the quantity of missing mass in a number of simple cases. Over the last two decades of experimentation, significant areas of the parameter space defined by the simplest SUSY theories have been ruled out, but WIMPs and related particles remain compelling candidates for dark matter searches.Several avenues for the detection and identification of dark matter are currently being pursued. The present work is a description of the search for a direct detection of super- symmetric dark matter via scattering from standard model particles. The Cryogenic Dark Matter Search (CDMS) Experiment uses ionization and athermal phonon sensor technolo- gies to achieve event-by-event discrimination of electron and nuclear recoils in cryogenic germanium crystal detectors. At low energies, where the the ability to discriminate individ- ual nuclear recoil events from background is reduced, a periodic variation of the rate and crossover signatures in the energy spectrum can aid the identification of a WIMP signature in the presence of significant backgrounds. In general, the direct detection of dark matter is the first step toward the identification and classification of dark matter in the universe.This work describes a background-subtracted search for annual modulation in the WIMP- search data acquired in the Cryogenic Dark Matter Search II (CDMS II) Experiment, which was the second implementation of the highly successful CDMS technology. We observe no significant modulation in the 2.7 keVnr to 11.9 keVnr (nuclear-recoil-equivalent) energy range selected for this analysis. These results are not compatible with a WIMP dark matter interpretation of the signals reported by the DAMA/LIBRA and CoGeNT experiments, and provide complementary support to earlier CDMS low-threshold germanium analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Identification and analysis of quasielastic neutrino interactions at MicroBooNE

The study of neutrino oscillations and the extraction of high-accuracy neutrino mixing angles, CP phases, and mass differences, are at the forefront of the worldwide current experimental physics research. Neutrino experiments aim towards a high-precision extraction of these parameters, which requires a good knowledge of the interaction with the detector and target materials. In the energy range most relevant for oscillation studies ($E_\nu \sim$ 0.3 to 3 GeV), the dominant neutrino nucleus interaction is quasi-elastic (QE) scattering. Charged-current quasielastic (CCQE) scattering is the process by which the neutrino produces a charged lepton and removes a single intact nucleon from the nucleus, without producing any additional particles. It is one of the simplest lepton--nucleus interactions in the energy regime relevant for neutrino oscillation experiments. This thesis describes the identification and analysis of CCQE events in a data sample collected in the MicroBooNE detector at Fermilab during 2016; It discusses the isolation of the signal and the background rejection, as well as the extraction of the exclusive flux--integrated cross--sections for neutrino CCQE scattering off argon, $\nu_{\mu} + ^{40}$Ar$\to \mu^{-} + p$, as a function of the kinematics of the outgoing particles emerging from the interaction. We extracted $ \frac{d\sigma}{dp_{\mu}}, \frac{d\sigma}{d\cos\theta_{\mu}}, \frac{d\sigma}{d\phi_{\mu}}$, and $ \frac{d\sigma}{dp_{p}}, \frac{d\sigma}{d\cos\theta_{p}}, \frac{d\sigma}{d\phi_{p}}$. Here $p_p$,$\theta_{p}$,$\phi_p$ ($p_\mu$,$\theta_{\mu}$,$\phi_\mu$) are the momentum and scattering angles of the outgoing proton (muon). The data are in good agreement with predictions of GENIE, the standard event generator used for neutrino oscillation studies. The data confirms and constrains calcu lations essential for the extraction of oscillation parameters.

Cohen, Erez O.↗
DOE OSTI2022

Quasars with large proper motions: A selection from the LQAC-5 catalogue combined with Gaia EDR3: Focusing on astrometric and photometric properties

Thanks to the cross-identification between the Gaia EDR3 (E-Data Release 3) catalogue and the quasars’ compiled catalogue LQAC-5 (Large Quasar Astrometric Catalogue-5), accurate astrometric parameters as well as photometric measurements were available for a set of 416 113 quasars. After analysing the astrometric and photometric properties of these quasars, we concentrate our study on objects characterized by significant proper motion, which contradicts the postulate that they are fixed in the celestial sphere. We derived statistical properties of the positions, parallaxes, and proper motions of the quasars cross-matched with Gaia EDR3. We carried out a specific investigation of quasars with a proper motion larger than 10 mas yr -1 , and used colour-colour diagrams in mid-infrared to discriminate these quasars from stellar contamination. We discuss, in detail, a few cases where the abnormal proper motion could be caused by misidentifications. We note that 43% of LQAC-5 quasars were not detected by Gaia EDR3, mainly because of the cut-off magnitude at G = 21. The comparison between r(G) (Gaia) and r (SDSS) shows a normal distribution. The normalized distributions of parallaxes and proper motions are identical to that of the Gaia CRF2, as well as the distribution of the G BP -G RP colour index. We have identified 937 LQAC-5 objects (0.27% of the sample) with Gaia EDR3 proper motion which is significant at the 5σ level. We have clearly shown that below z = 0.35, the integrated magnitude G(r) obtained from SDSS spectra is smaller than G (Gaia), leading to the statement that the quasars are generally resolved under this threshold, which should lead to a bad determination of proper motion. Moreover, to discriminate quasars from stellar contamination, we have plotted them in a mid-infrared colour–colour diagram. Finally, we have made a final selection of 41 objects with μ > 10 mas yr -1 , satisfying drastic constraints, which makes them potential candidates for considering their proper motion as real. In this paper we carried out a complete analysis of the quasars of the LQAC-5 which were cross-identified with Gaia EDR3 ; this serves as an alternative and complementary study with respect to Gaia CRF2, involving a different population of quasars. We selected a set of 41 quasars with a proper motion exceeding 10 mas yr -1 , which can be considered as very high for objects which are a priori fixed in the celestial sphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A Perspective on Traditional and Data Driven Electrochemical Modeling and Analysis

To understand the behavior of electrochemical systems, we need to reduce the dimensionality of the measured current-voltage-time (I-V-t) data by fitting models, thus enabling us to analyze and compare the governing physics. Traditionally, the process for this is an 'expert first' approach: defining the model and its explicit assumptions based on inductive reasoning or empirical observation, fitting small portions of the I-V-t data where assumptions are most valid or carefully designing experiments to enforce key assumptions, and then interpreting the model parameters. However, modern data-driven methods enable a new paradigm: a 'data first' approach, where the latent behaviors governing the system's measured response are identified directly using machine-learning models that optimize both model structure and parameters from the I-V-t data, guaranteeing that the learned model explains as much of the observed system response as possible. After model identification, the model can then be interrogated by an expert to connect observed behaviors with underlying physics. This talk will review several different types of electrochemical analysis (electrochemical impedance, differential voltage-capacity, electrochemical kinetics) and compare the traditional and data-driven methods for analyzing the data.

42 ENGINEERING↗
DOE OSTI2017

THE STELLAR OBLIQUITY, PLANET MASS, AND VERY LOW ALBEDO OF QATAR-2 FROM K2 PHOTOMETRY

The Qatar-2 transiting exoplanet system was recently observed in short-cadence mode by Kepler as part of K2 Campaign 6. We identify dozens of starspot-crossing events, when the planet eclipses a relatively dark region of the stellar photosphere. The observed patterns of these events demonstrate that the planet always transits over the same range of stellar latitudes and, therefore, that the stellar obliquity is less than about 10°. We support this conclusion with two different modeling approaches: one based on explicit identification and timing of the events and the other based on fitting the light curves with a spotted-star model. We refine the transit parameters and measure the stellar rotation period (18.5 ± 1.9 days), which corresponds to a “gyrochronological” age of 1.4 ± 0.3 Gyr. Coherent flux variations with the same period as the transits are well modeled as the combined effects of ellipsoidal light variations (15.4 ± 4.8 ppm) and Doppler boosting (14.6 ± 5.1 ppm). The magnitudes of these effects correspond to a planetary mass of 2.6±0.9 M{sub Jup} and 3.9±1.5 M{sub Jup}, respectively. Both of these independent mass estimates agree with the mass determined by the spectroscopic Doppler technique (2.487±0.086 M{sub Jup}). No occultations are detected, giving a 2σ upper limit of 0.06 on the planet’s visual geometric albedo. We find no evidence for orbital decay, although we are only able to place a weak lower bound on the relevant tidal quality factor: Q{sub ⋆}{sup ′}>1.5×10{sup 4} (95% confidence).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Nonlinear and Digital Man-machine Control Systems Modeling

An adaptive modeling technique is examined by which controllers can be synthesized to provide corrective dynamics to a human operator's mathematical model in closed loop control systems. The technique utilizes a class of Liapunov functions formulated for this purpose, Liapunov's stability criterion and a model-reference system configuration. The Liapunov function is formulated to posses variable characteristics to take into consideration the identification dynamics. The time derivative of the Liapunov function generate the identification and control laws for the mathematical model system. These laws permit the realization of a controller which updates the human operator's mathematical model parameters so that model and human operator produce the same response when subjected to the same stimulus. A very useful feature is the development of a digital computer program which is easily implemented and modified concurrent with experimentation. The program permits the modeling process to interact with the experimentation process in a mutually beneficial way.

Mekel, R.↗
NASA NTRS1975

Comments on 'Luenberger's canonical form revisited'

Results similar to those presented in the paper entitled 'Canonical forms for linear multivariable systems' by Luenberger (1967) have previously been developed for a slightly different version of Luenberger's canonical form. These results are summarized herein to provide an alternate canonical form that can be used for system identification. For certain applications, such as observer design, the canonical form presented is particularly well suited. Both canonical forms provide the same number of undefined parameters.

Denery, D. G.↗
NASA NTRS1976

SEASAT - A candidate ocean industry economic verification experiments

The economic benefits of an operational SEASAT system are discussed in the areas of marine transportation, offshore oil and natural gas exploration and development, ocean fishing, and Arctic operations. A description of the candidate economic verification experiments which could be performed with SEASAT-A is given. With the exception of the area of Arctic operations, experiments have been identified in each of the areas of ocean based activity that are expected to show an economic impact from the use of operational SEASAT data. Experiments have been identified in the areas of the offshore oil and natural gas industry, as well as ice monitoring and coastal zone applications. Emphasis has been placed on the identification and the development of those experiments which meet criteria for: (1) end user participation; (2) SEASAT-A data utility; (3) measurability of operational parameters to demonstrate economic effect; and (4) non-proprietary nature of results.

Miller, B. P.↗
NASA NTRS1985

Demonstration of various rotor instabilities (exhibit of Bently Rotor Dynamics Research Corporation Laborator rigs at symposium on instability in rotaing machinery)

The operation of rotor rigs used to demonstrate various instability phenomena occurring in rotating machines is described. The instability phenomena demonstrated included oil whirl/whip antiswirl, rub, loose rotating parts, water-lubricated bearing instabilities, and cracked shaft. The rotor rigs were also used to show corrective measures for preventing instabilities. Vibrational response data from the rigs were taken with modern, computerized instrumentation. The rotor nonsynchronous perturbation rig demonstrated modal identification techniques for rotor/bearing systems. Computer-aided data acquisition and presentation, using the dynamic stiffness method, makes it possible to identify rotor and bearing parameters for low modes. The shaft mode demonstrator presented the amplified modal shape line of the shaft excited by inertia forces of unbalance (synchronous perturbation). The first three bending modes of the shaft can be demonstrated. The user-friendly software, Orbits, presented a simulation of rotor precessional motion that is characteristic of various instability phenomena. The data presentation demonstration used data measured on a turbine driven compressor train as an example of how computer aided data acquisition and presentation assists in identifying rotating machine malfunctions.

Muszynska, A.↗
NASA NTRS2014

A Formal Approach to Empirical Dynamic Model Optimization and Validation

A framework was developed for the optimization and validation of empirical dynamic models subject to an arbitrary set of validation criteria. The validation requirements imposed upon the model, which may involve several sets of input-output data and arbitrary specifications in time and frequency domains, are used to determine if model predictions are within admissible error limits. The parameters of the empirical model are estimated by finding the parameter realization for which the smallest of the margins of requirement compliance is as large as possible. The uncertainty in the value of this estimate is characterized by studying the set of model parameters yielding predictions that comply with all the requirements. Strategies are presented for bounding this set, studying its dependence on admissible prediction error set by the analyst, and evaluating the sensitivity of the model predictions to parameter variations. This information is instrumental in characterizing uncertainty models used for evaluating the dynamic model at operating conditions differing from those used for its identification and validation. A practical example based on the short period dynamics of the F-16 is used for illustration.

Crespo, Luis G↗
DOE OSTI2021

Raindrop Size Spectrum in Deep Convective Regions of the Americas

This study compared drop size distribution (DSD) measurements on the surfaces, the corresponding properties, and the precipitation modes among three deep convective regions within the Americas. The measurement compilation corresponded to two sites in the midlatitudes: the U.S. Southern Great Plains and Córdoba Province in subtropical South America, as well as to one site in the tropics: Manacapuru in central Amazonia; these are all areas where intense rain-producing systems contribute to the majority of rainfall in the Americas’ largest river basins. This compilation included two types of disdrometers (Parsivel and 2D-Video Disdrometer) that were used at the midlatitude sites and one type of disdrometer (Parsivel) that was deployed at the tropical site. The distributions of physical parameters (such as rain rate R, mass-weighted mean diameter D m , and normalized droplet concentration N w ) for the raindrop spectra without rainfall mode classification seemed similar, except for the much broader N w distributions in Córdoba. The raindrop spectra were then classified into a light precipitation mode and a precipitation mode by using a cutoff at 0.5 mm h -1 based on previous studies that characterized the full drop size spectra. These segregated rain modes are potentially unique relative to previously studied terrain-influenced sites. In the light precipitation and precipitation modes, the dominant higher frequency observed in a broad distribution of N w in both types of disdrometers and the identification of shallow light precipitation in vertically pointing cloud radar data represent unique characteristics of the Córdoba site relative to the others. As a result, the co-variability between the physical parameters of the DSD indicates that the precipitation observed in Córdoba may confound existing methods of determining the rain type by using the drop size distribution.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2021

Development and Analysis of a Thick Cloud Layers Database for Lightning Launch Commit Criteria Improvement

Lightning can pose a potential threat to space launch vehicles. In response to this, rules were created called the Lightning Launch Commit Criteria (LLCC) that help weather personnel evaluate the potential for natural and rocket-triggered lightning. One of the ten LLCC with the least research is called the Thick Cloud Layers rule. To further understand electrification of thick cloud layers and potentially improve the Thick Cloud Layers rule, a database of thick cloud layers that occurred over the Eastern Range was created. This database is then used to create an algorithm for identifying and differentiating thick cloud layers from other cloud types based on radar characteristics, temperature levels in reference to cloud height, and the surface electric field. By analyzing and identifying thick cloud events, this project could help narrow down when thick clouds are occurring and potentially minimize unnecessary launch delays. Events that caused LLCC violations involving the Thick Cloud Layers rule were analyzed by hand using Level-2 NEXRAD radar data from the National Weather Service WSR-88D radar in Melbourne with the program GR2Analyst. Cases that were found to be isolated and not involved with convection were recorded (date, start/end time, location) in a database. Radar data associated with these cases was collected and gridded using Python radar packages. Once gridded, I calculated and recorded for each radar scan the following radar reflectivity driven parameters within an 11x11 km bin centered on each 1 square km grid point: the mean reflectivity colder than 0 degrees Celsius, Maximum Radar Reflectivity (MRR) colder than 0 degrees Celsius, Volume Averaged Height Integrated Radar Reflectivity (VAHIRR), Hydrometeor Identification (HID), the difference between the maximum and mean reflectivity, the cloud depth colder than 0 degrees Celsius, the overall cloud depth, the cloud top, and the cloud bottom. Soundings for each event were used to determine cloud temperature levels, and where the cloud is in relation to the freezing level. Electric field mill data collected over the Eastern Range was used to determine surface electric fields below each cloud. All parameters were analyzed in depth for several thick cloud cases to gain an understanding of typical thick cloud characteristics. Cases of thick clouds and other isolated cloud types were also recorded for training purposes to see if enough differences exist between cloud types to differentiate them with an algorithm. Each case along with its corresponding characteristics was recorded in a database, and this database was used to compare differing cloud types, as well as train the algorithm to detect thick clouds.

Lightning↗
DOE OSTI2018

SIMBAD : a sequence-independent molecular-replacement pipeline

The conventional approach to finding structurally similar search models for use in molecular replacement (MR) is to use the sequence of the target to search against those of a set of known structures. Sequence similarity often correlates with structure similarity. Given sufficient similarity, a known structure correctly positioned in the target cell by the MR process can provide an approximation to the unknown phases of the target. An alternative approach to identifying homologous structures suitable for MR is to exploit the measured data directly, comparing the lattice parameters or the experimentally derived structure-factor amplitudes with those of known structures. Here, SIMBAD , a new sequence-independent MR pipeline which implements these approaches, is presented. SIMBAD can identify cases of contaminant crystallization and other mishaps such as mistaken identity (swapped crystallization trays), as well as solving unsequenced targets and providing a brute-force approach where sequence-dependent search-model identification may be nontrivial, for example because of conformational diversity among identifiable homologues. The program implements a three-step pipeline to efficiently identify a suitable search model in a database of known structures. The first step performs a lattice-parameter search against the entire Protein Data Bank (PDB), rapidly determining whether or not a homologue exists in the same crystal form. The second step is designed to screen the target data for the presence of a crystallized contaminant, a not uncommon occurrence in macromolecular crystallography. Solving structures with MR in such cases can remain problematic for many years, since the search models, which are assumed to be similar to the structure of interest, are not necessarily related to the structures that have actually crystallized. To cater for this eventuality, SIMBAD rapidly screens the data against a database of known contaminant structures. Where the first two steps fail to yield a solution, a final step in SIMBAD can be invoked to perform a brute-force search of a nonredundant PDB database provided by the MoRDa MR software. Through early-access usage of SIMBAD , this approach has solved novel cases that have otherwise proved difficult to solve.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Aeroservoelastic Uncertainty Model Identification from Flight Data

Uncertainty modeling is a critical element in the estimation of robust stability margins for stability boundary prediction and robust flight control system development. There has been a serious deficiency to date in aeroservoelastic data analysis with attention to uncertainty modeling. Uncertainty can be estimated from flight data using both parametric and nonparametric identification techniques. The model validation problem addressed in this paper is to identify aeroservoelastic models with associated uncertainty structures from a limited amount of controlled excitation inputs over an extensive flight envelope. The challenge to this problem is to update analytical models from flight data estimates while also deriving non-conservative uncertainty descriptions consistent with the flight data. Multisine control surface command inputs and control system feedbacks are used as signals in a wavelet-based modal parameter estimation procedure for model updates. Transfer function estimates are incorporated in a robust minimax estimation scheme to get input-output parameters and error bounds consistent with the data and model structure. Uncertainty estimates derived from the data in this manner provide an appropriate and relevant representation for model development and robust stability analysis. This model-plus-uncertainty identification procedure is applied to aeroservoelastic flight data from the NASA Dryden Flight Research Center F-18 Systems Research Aircraft.

Brenner, Martin J.↗
DOE OSTI2022

LaSDI: Parametric Latent Space Dynamics Identification

Enabling fast and accurate physical simulations with data has become an important area of computational physics to aid in inverse problems, design-optimization, uncertainty quantification, and other various decision-making applications. This paper presents a data-driven framework for parametric latent space dynamics identification procedure that enables fast and accurate simulations. The parametric model is achieved by building a set of local latent space model and designing an interaction among them. An individual local latent space dynamics model achieves accurate solution in a trust region. By letting the set of trust region to cover the whole parameter space, our model shows an increase in accuracy with an increase in training data. Herein we introduce two different types of interaction mechanisms, i.e., point-wise and region-based approach. Both linear and nonlinear data compression techniques are used. We illustrate the framework of Latent Space Dynamics Identification (LaSDI) enable a fast and accurate solution process on various partial differential equations, i.e., Burgers’ equations, radial advection problem, and nonlinear heat conduction problem, achieving 0 (100)x speed-up and 0 (1)% relative error with respect to the corresponding full order models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores

Sugar alcohols (SAs) have attractive characteristics as phase-change materials, but their relatively high melting temperature limits their application in the real world. Nanoconfinement can be a useful parameter to reduce the melting temperature to pragmatic ranges. Using molecular dynamics simulations, we investigate the phases and behaviors of encapsulated SA in ZIF-8 and ZIF-11, which cannot be experimentally observed. Based on reliable partial charges for the zeolitic imidazolate framework (ZIF) structures calculated by a density functional theory, structural analysis shows that the SA’s attractive interaction with the ZIF structure frustrates the SA crystallization and also elucidates the second-order phase transition between amorphous phases. A methodology is suggested to determine the phase transition temperature of confined materials and used to quantify the melting temperature depression of the ZIF-confined SAs. We also explored the thermal conductivity of SA-in-ZIF composites. Phonon frequency analysis verifies that the presence of SA molecules enhances the heat transfer by adding heat pathways between the nanoporous structure of ZIFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗