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At least 181 records · Page 10

Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery

Zeolites are microporous crystalline materials with well-defined cavities and pores, which can be prepared under different pore topologies and chemical compositions. Their preparation is typically defined by multiple interconnected variables (e.g., reagent sources, molar ratios, aging treatments, reaction time and temperature, among others), but unfortunately their distinctive influence, particularly on the nucleation and crystallization processes, is still far from being understood. Thus, the discovery and/or optimization of specific zeolites is closely related to the exploration of the parametric space through trial-and-error methods, generally by studying the influence of each parameter individually. In the past decade, machine learning (ML) methods have rapidly evolved to address complex problems involving highly nonlinear or massively combinatorial processes that conventional approaches cannot solve. Considering the vast and interconnected multiparametric space in zeolite synthesis, coupled with our poor understanding of the mechanisms involved in their nucleation and crystallization, the use of ML is especially timely for improving zeolite synthesis. Indeed, the complex space of zeolite synthesis requires drawing inferences from incomplete and imperfect information, for which ML methods are very well-suited to replace the intuition-based approaches traditionally used to guide experimentation. In this Account, we contend that both existing and new ML approaches can provide the “missing link” needed to complete the traditional zeolite synthesis workflow used in our quest to rationalize zeolite synthesis. Within this context, we have made important efforts on developing ML tools in different critical areas, such as (1) data-mining tools to process the large amount of data generated using high-throughput platforms; (2) novel complex algorithms to predict the formation of energetically stable hypothetical zeolites and guide the synthesis of new zeolite structures; (3) new “ab initio” organic structure directing agent predictions to direct the synthesis of hypothetical or known zeolites; (4) an automated tool for nonsupervised data extraction and classification from published research articles. ML has already revolutionized many areas in materials science by enhancing our ability to map intricate behavior to process variables, especially in the absence of well-understood mechanisms. Undoubtedly, ML is a burgeoning field with many future opportunities for further breakthroughs to advance the design of molecular sieves. For this reason, this Account includes an outlook of future research directions based on current challenges and opportunities. We envision this Account will become a hallmark reference for both well-established and new researchers in the field of zeolite synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Weak-form inference for hybrid dynamical systems in ecology

Species subject to predation and environmental threats commonly exhibit variable periods of population boom and bust over long timescales. Understanding and predicting such behaviour, especially given the inherent heterogeneity and stochasticity of exogenous driving factors over short timescales, is an ongoing challenge. A modelling paradigm gaining popularity in the ecological sciences for such multi-scale effects is to couple short-term continuous dynamics to long-term discrete updates. We develop a data-driven method utilizing weak-form equation learning to extract such hybrid governing equations for population dynamics and to estimate the requisite parameters using sparse intermittent measurements of the discrete and continuous variables. The method produces a set of short-term continuous dynamical system equations parametrized by long-term variables, and long-term discrete equations parametrized by short-term variables, allowing direct assessment of interdependencies between the two timescales. We demonstrate the utility of the method on a variety of ecological scenarios and provide extensive tests using models previously derived for epizootics experienced by the North American spongy moth ( Lymantria dispar dispar ).

54 ENVIRONMENTAL SCIENCES↗

Nonequilibrium statistical mechanics and optimal prediction of partially-observed complex systems

Abstract Only a subset of degrees of freedom are typically accessible or measurable in real-world systems. As a consequence, the proper setting for empirical modeling is that of partially-observed systems. Notably, data-driven models consistently outperform physics-based models for systems with few observable degrees of freedom; e.g. hydrological systems. Here, we provide an operator-theoretic explanation for this empirical success. To predict a partially-observed system’s future behavior with physics-based models, the missing degrees of freedom must be explicitly accounted for using data assimilation and model parametrization. Data-driven models, in contrast, employ delay-coordinate embeddings and their evolution under the Koopman operator to implicitly model the effects of the missing degrees of freedom. We describe in detail the statistical physics of partial observations underlying data-driven models using novel maximum entropy and maximum caliber measures. The resulting nonequilibrium Wiener projections applied to the Mori–Zwanzig formalism reveal how data-driven models may converge to the true dynamics of the observable degrees of freedom. Additionally, this framework shows how data-driven models infer the effects of unobserved degrees of freedom implicitly, in much the same way that physics models infer the effects explicitly. This provides a unified implicit-explicit modeling framework for predicting partially-observed systems, with hybrid physics-informed machine learning methods combining both implicit and explicit aspects.

97 MATHEMATICS AND COMPUTING↗

Storage Requirements for Grid Integration of Marine Renewable Energy - a Parametric Study

Marine resources such as waves and tides house immense potential to serve as energy-rich sources of renewable power generation. They are known to be highly available,persistent and predictable in nature. Therefore, these can serve as one of the critical components for a primarily renewable energy-driven, resilient and robust future power grid. Although some inherent temporal characteristics of these resources lend themselves favorably to potential grid applications, the inclusion of storage allows the benefits and value streams to become realized more fully. In this paper, we present a framework for assessing impact of marine energy resources inclusion on the overall load generation balance and its impact on the relevant storage requirements to obtain the desired level of renewable energy penetration. From this study, we can critically infer two main points - (a) the relative storage requirements for grid operations with and without marine energy, and (b) the avoided cost of storage by including marine energy into the generation mix. We demonstrate our framework for two different locations across the United States.

Hanif, Sarmad↗

A parametric modeling approach to measuring the gas masses of circumstellar disks

The disks that surround young stars are mostly composed of molecular gas, which is harder to detect and interpret than the accompanying dust. Disk mass measurements have therefore relied on large and uncertain extrapolations from the dust to the gas. We have developed a grid of models to study the dependencies of isotopologue CO line strengths on disk structure and temperature parameters and find that a combination of {sup 13}CO and C{sup 18}O observations provides a robust measure of the gas mass. We apply this technique to Submillimeter Array observations of nine circumstellar disks and published measurements of six well studied disks. We find evidence for selective photodissociation of C{sup 18}O and determine masses to within a factor of about three. The inferred masses for the nine disks in our survey range from 0.7 to 6 M {sub Jup}, and all are well below the extrapolation from the interstellar medium gas-to-dust ratio of 100. This is consistent with the low masses of planets found around such stars, and may be due to accretion or photoevaporation of a dust-poor upper atmosphere. However, the masses may be underestimated if there are more efficient CO depletion pathways than those known in molecular clouds and cold cores.

79 ASTRONOMY AND ASTROPHYSICS↗

Attitude stability of a spinning spacecraft during appendage deployment/retraction

The work presented is motivated by the need for a national satellite rescue policy, not the ad hoc policy now in place. In studying different approaches for a national policy, the issue of capture and stabilization of a tumbling spacecraft must be addressed. For a rescue mission involving a tumbling spacecraft, it may be advantageous to have a rescue vehicle which is compact and 'rigid' during the rendezvous/capture phase. After capture, passive stabilization techniques could be utilized as an efficient means of detumbling the resulting system (i.e., both the rescue vehicle and captures spacecraft). Since the rescue vehicle is initially compact and 'rigid,' significant passive stabilization through energy dissipation can only be achieved through the deployment of flexible appendages. Once stabilization is accomplished, retraction of the appendages before maneuvering the system to its final destination may also prove advantageous. It is therefore of paramount interest that we study the effect of appendage deployment/retraction on the attitude stability of a spacecraft. Particular interest should be paid to appendage retraction, since if this process is destabilizing, passive stabilization as proposed may not be useful. Over the past three decades, it has been an 'on-again-off-again affair' with the problem of spacecraft appendage deployment. In most instances, these studies have been numerical simulations of specific spacecraft configurations for which there were specific concerns. The primary focus of these studies was the behavior of the appendage during deployment; the effects of appendage retraction was considered only in one of these studies. What is missing in the literature is a thorough study of the effects of appendage deployment/retraction on the attitude stability of a spacecraft. This paper presents a rigorous analysis of the stability of a spinning spacecraft during the deployment or the retraction of an appendage. The analysis is simplified such that meaningful insights into the problem can be inferred; it is not overly simplified such that critical dynamical behavior is neglected. The system is analyzed assuming that the spacecraft hub is rigid. The appendage deployment mechanism is modeled as a point mass on a massless rod whose length undergoes prescribed changes. Simplified flexibility effects of the appendage are included. The system is examined for stability by linearizing the equations in terms of small deviations from steady, noninterfering coning motion. Routh's procedure for analyzing small deviations from steady motion in dynamical systems is utilized in the analysis. The system of equations are nondimensionalized to facilitate parametric studies. The results are presented in terms of a reduced number of nondimensional parameters so that some general conclusions may be drawn. Verification of the linear analysis is presented through numerical simulations of the complete nonlinear, nonautonomous, coupled equations.

Fitz-Coy, Norman↗

Bayesian Vision for Shape Recovery

We present a new Bayesian vision technique that aims at recovering a shape from two or more noisy observations taken under similar lighting conditions. The shape is parametrized by a piecewise linear height field, textured by a piecewise linear irradiance field, and we assume Gaussian Markovian priors for both shape vertices and irradiance variables. The observation process. also known as rendering, is modeled by a non-affine projection (e.g. perspective projection) followed by a convolution with a piecewise linear point spread function. and contamination by additive Gaussian noise. We assume that the observation parameters are calibrated beforehand. The major novelty of the proposed method consists of marginalizing out the irradiances considered as nuisance parameters, which is achieved by Laplace approximations. This reduces the inference to minimizing an energy that only depends on the shape vertices, and therefore allows an efficient Iterated Conditional Mode (ICM) optimization scheme to be implemented. A Gaussian approximation of the posterior shape density is computed, thus providing estimates both the geometry and its uncertainty. We illustrate the effectiveness of the new method by shape reconstruction results in a 2D case. A 3D version is currently under development and aims at recovering a surface from multiple images, reconstructing the topography by marginalizing out both albedo and shading.

Jalobeanu, Andre↗

Discovering a Transferable Charge Assignment Model Using Machine Learning

Partial atomic charge assignment is of immense practical value to force field parametrization, molecular docking, and cheminformatics. Machine learning has emerged as a powerful tool for modeling chemistry at unprecedented computational speeds given accurate reference data. However, certain tasks, such as charge assignment, do not have a unique solution. We use a machine learning algorithm to discover a new charge assignment model by learning to replicate molecular dipole moments across a large, diverse set of nonequilibrium conformations of molecules containing C, H, N, and O atoms. The new model, called Affordable Charge Assignment (ACA), is computationally inexpensive and predicts dipoles of out-of-sample molecules accurately. Furthermore, dipole-inferred ACA charges are transferable to dipole and even quadrupole moments of much larger molecules than those used for training. We apply ACA to dynamical trajectories of biomolecules and produce their infrared spectra. Additionally, we find that ACA assigns similar charges to Charge Model 5 but with greatly reduced computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of Quantum Information Test-Bed by Parametric Down-Converted Photons Interference Measurement

Quantum optical experiments require all the components involved to be extremely stable relative to each other. The stability can be "measured" by using an interferometric experiment. A pair of coherent photons produced by parametric down-conversion could be chosen to be orthogonally polarized initially. By rotating the polarization of one of the wave packets, they can be recombined at a beam splitter such that interference will occur. Theoretically, the interference will create four terms in the wave function. Two terms with both photons going to the same detector, and two terms will have the photons each going to different detectors. However, the latter will cancel each other out, thus no photons will arrive at the two detectors simultaneously under ideal conditions. The stability Of the test-bed can then be inferred by the dependence of coincidence count on the rotation angle.

To, Wing H.↗

AN INTERFEROMETRIC STUDY OF THE FOMALHAUT INNER DEBRIS DISK. II. KECK NULLER MID-INFRARED OBSERVATIONS

We report on high-contrast mid-infrared observations of Fomalhaut obtained with the Keck Interferometer Nuller (KIN) showing a small resolved excess over the level expected from the stellar photosphere. The measured null excess has a mean value of 0.35% {+-} 0.10% between 8 and 11 {mu}m and increases from 8 to 13 {mu}m. Given the small field of view of the instrument, the source of this marginal excess must be contained within 2 AU of Fomalhaut. This result is reminiscent of previous VLTI K-band ({approx_equal}2{mu}m) observations, which implied the presence of a {approx}0.88% excess, and argued that thermal emission from hot dusty grains located within 6 AU from Fomalhaut was the most plausible explanation. Using a parametric two-dimensional radiative transfer code and a Bayesian analysis, we examine different dust disk structures to reproduce both the near- and mid-infrared data simultaneously. While not a definitive explanation of the hot excess of Fomalhaut, our model suggests that the most likely inner few AU disk geometry consists of a two-component structure, with two different and spatially distinct grain populations. The 2-11 {mu}m data are consistent with an inner hot ring of very small ({approx_equal}10-300 nm) carbon-rich grains concentrating around 0.1 AU. The second dust population-inferred from the KIN data at longer mid-infrared wavelengths-consists of larger grains (size of a few microns to a few tens of microns) located further out in a colder region where regular astronomical silicates could survive, with an inner edge around 0.4 AU-1 AU. From a dynamical point of view, the presence of the inner concentration of submicron-sized grains is surprising, as such grains should be expelled from the inner planetary system by radiation pressure within only a few years. This could either point to some inordinate replenishment rates (e.g., many grazing comets coming from an outer reservoir) or to the existence of some braking mechanism preventing the grains from moving out.

79 ASTRONOMY AND ASTROPHYSICS↗

Earth System Reanalysis in Support of Climate Model Improvements

Recent climate model developments, established through increased model resolution, have led to substantial improvements in model simulations of the time-evolving, coupled Earth system and its subcomponents. However, regardless of resolution, climate models will always produce climate features and variability that differ from the real world and will be prone to biases. This is due to many remaining uncertainties, such as in parametric and structural model uncertainty, in the initial conditions prescribed, and in the prescribed (scenario) forcing which varies on decadal to centennial timescales. Further model improvements are expected to arise specifically from improved representation of physical processes realized through model-data fusion. This will create an unprecedented opportunity to better exploit a large array of Earth observations, from in situ measurements to weather radars and satellite observations, as the resolved scales of the models approach those of the observations. For this, climate DA will be the central tool to bring models and observations into consistency, by improving initial conditions, inferring uncertain model parameters and structure, and quantifying uncertainty. Generally, there will be advantages and complementarities of adjoint-based smoother approaches, ensemble-based filter approaches, or new ML-inspired approaches. Yet, the ever-increasing model resolution will present growing challenges arising from computational cost, calling for new ways of performing data assimilation and model optimization. Using the complementarity in a hybrid approach, blending tools and concepts from variational, ensemble and ML methods might be what is required in the future. In this context ML could be important to handle non-linear responses, and to better approximate non-Gaussian distributions.

54 ENVIRONMENTAL SCIENCES↗

Probabilistic Modeling of Commercial Building Occupancy Patterns Using Location-Based Map Data: Preprint

Considering occupancy patterns is crucial to simulate buildings' energy use. Current energy models use inputs that simplify the actual diversity in occupancy into static occupancy patterns and are not able to represent the numerous variations in occupancy patterns between buildings and across different locations. Recently, inferring occupancy schedules from metered electricity consumption data was used to model occupancy in commercial buildings. However, the translation from metered data to occupancy schedules requires many assumptions that might not capture the reality, and the process is hindered by the availability of data from advanced metering infrastructure. With the development of information technologies, occupancy modeling should not be limited to traditional approaches. The prevalence of social networks and location services with real-time user feedback provides publicly accessible data via Maps Application Programming Interfaces (APIs) such as Google Maps, SafeGraph, Mapbox, Foursquare, etc. This paper presents an automated framework for modeling parametric occupancy patterns using such APIs to calibrate commercial district buildings' energy models. This process includes three main steps: data extraction and processing, parametric schedules generation, and schedules integration. We demonstrated this framework in districts where we used maps API to generate more accurate behavioral patterns for operations and electric vehicle charging events. We used these patterns to determine differences in energy use across key sociodemographic and spatial parameters. The presented method has the potential for worldwide applications. Users can utilize this framework to extract data for selected locations of interest to create more realistic behavioral patterns for commercial facilities across different districts.

building energy modeling↗

Robust inference of the Galactic Centre gamma-ray excess spatial properties

ABSTRACT The gamma-ray Fermi-LAT Galactic Centre excess (GCE) has puzzled scientists for over 15 yr. Despite ongoing debates about its properties, and especially its spatial distribution, its nature remains elusive. We scrutinize how the estimated spatial morphology of this excess depends on models for the Galactic diffuse emission, focusing particularly on the extent to which the Galactic plane and point sources are masked. Our main aim is to compare a spherically symmetric morphology – potentially arising from the annihilation of dark matter (DM) particles – with a boxy morphology – expected if faint unresolved sources in the Galactic bulge dominate the excess emission. Recent claims favouring a DM-motivated template for the GCE are shown to rely on a specific Galactic bulge template, which performs worse than other templates for the Galactic bulge. We find that a non-parametric model of the Galactic bulge derived from the VISTA Variables in the Via Lactea survey results in a significantly better fit for the GCE than DM-motivated templates. This result is independent of whether a galprop-based model or a more non-parametric ring-based model is used to describe the diffuse Galactic emission. This conclusion remains true even when additional freedom is added in the background models, allowing for non-parametric modulation of the model components and substantially improving the fit quality. When adopted, optimized background models provide robust results in terms of preference for a boxy bulge morphology for the GCE, regardless of the mask applied to the Galactic plane.

Astronomy & Astrophysics↗

Analyzing degradation data with a random effects spline regression model

This study proposes using a random effects spline regression model to analyze degradation data. Spline regression avoids having to specify a parametric function for the true degradation of an item. A distribution for the spline regression coefficients captures the variation of the true degradation curves from item to item. We illustrate the proposed methodology with a real example using a Bayesian approach. The Bayesian approach allows prediction of degradation of a population over time and estimation of reliability is easy to perform.

97 MATHEMATICS AND COMPUTING↗

The global heliosphere: A parametric study

As the Pioneer 10 and 11 and Voyager 1 and 2 spacecraft continue their penetration into the outer heliosphere, more attention has been focused on the nature of the solar wind interaction with the Very Local Interstellar Medium (VLISM). Since the initial pioneering concepts of Davis in 1955 and Parker in the early 1960's both in situ and remote measurements have led to various constraints that do not fit well into a coherent picture. To provide a context for these various observable constraints, we have adapted an explicitly time-dependent, explicitly three-dimensional magnetohydrodynamic (MHD) code to simulate the dependence of the heliospheric configuration and interaction with the VLISM on the properties of the external medium. The code also allows us to study temporal variations brought about by both short- and long-term changes in the solar wind and/or VLISM properties. We will discuss some of the initial results from this new effort and implications for the distances inferred to the termination shock and heliopause boundary. In particular, we will consider the effect of the Very Local Interstellar Magnetic Field (VLIMF) on the configuration and compare it with inferences from observations of outer heliosphere cosmic rays and the Very Low Frequency (VLF) outer heliospheric radio emissions.

McNutt, R. L., Jr.↗

A Data-Driven Nonparametric Approach for Probabilistic Load-Margin Assessment Considering Wind Power Penetration

A modern power system is characterized by an increasing penetration of wind power, which results in large uncertainties in its states. These uncertainties must be quantified properly; otherwise, the system security may be threatened. Facing this challenge, here we propose a cost-effective, data-driven approach to assessing a power system's load margin probabilistically. Using actual wind data, a kernel density estimator is applied to infer the nonparametric wind speed distributions, which are further merged into the framework of a vine copula. The latter enables us to simulate complex multivariate and highly dependent model inputs with a variety of bivariate copulae that precisely represent the tail dependence in the correlated samples. Furthermore, to reduce the prohibitive computational time of traditional Monte-Carlo simulations that process a large amount of samples, we propose to use a nonparametric, Gaussian-process-emulator-based reduced-order model to replace the original complicated continuation power-flow model through a Bayesian-learning framework. To accelerate the convergence rate of this Bayesian algorithm, a truncated polynomial chaos surrogate, which serves as a highly efficient, parametric Bayesian prior, is developed. This emulator allows us to execute the time-consuming continuation power-flow solver at the sampled values with a negligible computational cost. Results of simulations that are performed on several test systems reveal the impressive performance of the proposed method in the probabilistic load-margin assessment.

17 WIND ENERGY↗

Correlating electroluminescence characterization and physics-based models of InGaN/GaN LEDs: Pitfalls and open issues

Electroluminescence (EL) characterization of InGaN/GaN light-emitting diodes (LEDs), coupled with numerical device models of different sophistication, is routinely adopted not only to establish correlations between device efficiency and structural features, but also to make inferences about the loss mechanisms responsible for LED efficiency droop at high driving currents. The limits of this investigative approach are discussed here in a case study based on a comprehensive set of current- and temperature-dependent EL data from blue LEDs with low and high densities of threading dislocations (TDs). First, the effects limiting the applicability of simpler (closed-form and/or one-dimensional) classes of models are addressed, like lateral current crowding, vertical carrier distribution nonuniformity, and interband transition broadening. Then, the major sources of uncertainty affecting state-of-the-art numerical device simulation are reviewed and discussed, including (i) the approximations in the transport description through the multi-quantum-well active region, (ii) the alternative valence band parametrizations proposed to calculate the spontaneous emission rate, (iii) the difficulties in defining the Auger coefficients due to inadequacies in the microscopic quantum well description and the possible presence of extra, non-Auger high-current-density recombination mechanisms and/or Auger-induced leakage. In the case of the present LED structures, the application of three-dimensional numerical-simulation-based analysis to the EL data leads to an explanation of efficiency droop in terms of TD-related and Auger-like nonradiative losses, with a C coefficient in the 10{sup −30} cm{sup 6}/s range at room temperature, close to the larger theoretical calculations reported so far. However, a study of the combined effects of structural and model uncertainties suggests that the C values thus determined could be overestimated by about an order of magnitude. This preliminary attempt at uncertainty quantification confirms, beyond the present case, the need for an improved description of carrier transport and microscopic radiative and nonradiative recombination mechanisms in device-level LED numerical models.

36 MATERIALS SCIENCE↗

What Turns Galaxies Off? the Different Morphologies of Star-Forming and Quiescent Galaxies Since z Approximates 2 from CANDELS

We use HST/WFC3 imaging from the CANDELS multicyc1e treasury survey, in conjunction with the Sloan Digital Sky Survey, to explore the evolution of galactic structure for galaxies with stellar masses > 3 x 10(exp 10) Solar Mass from Z= 2.2 to the present epoch, a time span of 10 Gyr. We explore the relationship between rest-frame optical color, stellar mass, star formation activity and the structural parameters of galaxies as determined from parametric fits to the surface brightness profiles of galaxies. We confirm the dramatic evolution from z= 2.2 to the present day in the number density of non-star-forming galaxies above 3 x 10(exp 10) Solar Mass reported by other authors. We find that the vast majority of these quiescent systems have concentrated light profiles, as parameterized by the Sersic index, and the population of concentrated galaxies grows similarly rapidly. We examine the joint distribution of star formation activity, Sersic index, stellar mass, mass divided by radius (a proxy for velocity dispersion), and stellar surface density. Quiescence correlates poorly with stellar mass at all z < 2.2 (given the approx < 0.2 dex scatter between halo mass and stellar mass at z approximates 0 inferred by More et al, this argues against halo mass being the only factor determining quiescence). Quiescence correlates better with Sersic index, 'velocity dispersion' and stellar surface density, where Sersic index correlates the best (increasingly so at lower redshift). Yet, there is significant scatter between quiescence and galaxy structure: while the vast majority of quiescent galaxies have prominent bulges, many of them have significant disks, and a number of bulge-dominated galaxies have significant star formation. Noting the rarity of quiescent galaxies without prominent bulges, we argue that a prominent bulge (and, perhaps by association, a supermassive black hole) is a necessary but not sufficient condition for quenching star formation on galactic scales over the last 10 Gyr; such a result is qualitatively consistent with the expectations of the AGN feedback paradigm.

Bell, Eric F.↗