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At least 703 records · Page 39

Stochastic machine learning via sigma profiles to build a digital chemical space

This work establishes a different paradigm on digital molecular spaces and their efficient navigation by exploiting sigma profiles. To do so, the remarkable capability of Gaussian processes (GPs), a type of stochastic machine learning model, to correlate and predict physicochemical properties from sigma profiles is demonstrated, outperforming state-of-the-art neural networks previously published. The amount of chemical information encoded in sigma profiles eases the learning burden of machine learning models, permitting the training of GPs on small datasets which, due to their negligible computational cost and ease of implementation, are ideal models to be combined with optimization tools such as gradient search or Bayesian optimization (BO). Gradient search is used to efficiently navigate the sigma profile digital space, quickly converging to local extrema of target physicochemical properties. While this requires the availability of pretrained GP models on existing datasets, such limitations are eliminated with the implementation of BO, which can find global extrema with a limited number of iterations. A remarkable example of this is that of BO toward boiling temperature optimization. Holding no knowledge of chemistry except for the sigma profile and boiling temperature of carbon monoxide (the worst possible initial guess), BO finds the global maximum of the available boiling temperature dataset (over 1,000 molecules encompassing more than 40 families of organic and inorganic compounds) in just 15 iterations (i.e., 15 property measurements), cementing sigma profiles as a powerful digital chemical space for molecular optimization and discovery, particularly when little to no experimental data is initially available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improving wafer-scale Josephson junction resistance variation in superconducting quantum coherent circuits

Quantum bits, or qubits, are an example of coherent circuits envisioned for next-generation computers and detectors. A robust superconducting qubit with a coherent lifetime of O (100 µs) is the transmon: a Josephson junction functioning as a non-linear inductor shunted with a capacitor to form an anharmonic oscillator. In a complex device with many such transmons, precise control over each qubit frequency is often required, and thus variations of the junction area and tunnel barrier thickness must be sufficiently minimized to achieve optimal performance while avoiding spectral overlap between neighboring circuits. Simply transplanting our recipe optimized for single, stand-alone devices to wafer-scale (producing 64, 1x1 cm dies from a 150 mm wafer) initially resulted in global drifts in room-temperature tunneling resistance of ± 30%. Inferring a critical current variation from this resistance distribution, we present an optimized process developed from a systematic 38 wafer study that results in < 3.5% relative standard deviation (RSD) in critical current ( ) for 3000 Josephson junctions (both single-junctions and asymmetric SQUIDs) across an area of 49 cm 2 . Looking within a 1x1 cm moving window across the substrate gives an estimate of the variation characteristic of a given qubit chip. Our best process, utilizing ultrasonically assisted development, uniform ashing, and dynamic oxidation has shown = 1.8% within 1x1 cm, on average, with a few 1x1 cm areas having < 1.0% (equivalent to < 0.5%). Such stability would drastically improve the yield of multi-junction chips with strict critical current requirements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Reconstruction of Global Hydroclimate and Dynamical Variables Over the Common Era

Hydroclimate extremes critically affect human and natural systems, but there remain many unanswered questions about their causes and how to interpret their dynamics in the past and in climate change projections. These uncertainties are due, in part, to the lack of long-term, spatially resolved hydroclimate reconstructions and information on the underlying physical drivers for many regions. Here we present the first global reconstructions of hydroclimate and associated climate dynamical variables over the past two thousand years. We use a data assimilation approach tailored to reconstruct hydroclimate that optimally combines 2,978 paleoclimate proxy-data time series with the physical constraints of an atmosphere?ocean climate model. The global reconstructions are annually or seasonally resolved and include two spatiotemporal drought indices, near-surface air temperature, an index of North Atlantic variability, the location of the intertropical convergence zone, and monthly Nino indices. This database, called the Paleo Hydrodynamics Data Assimilation product (PHYDA), will provide a critical new platform for investigating the causes of past climate variability and extremes, while informing interpretations of future hydroclimate projections.

Natural hazards↗

A Flexible Quasi-Static Mooring Design Optimization Method for Floating Structures

This paper presents a flexible and efficient design method for optimizing the mooring systems of floating structures. Mooring system optimization is challenging because of the strong nonlinearity of mooring system behavior and the many technical constraints that must be satisfied. Furthermore, different mooring configurations can have very different design spaces. While some successful examples of mooring design optimization exist in the literature, developing an optimization approach that can work across various mooring design problems is a larger challenge. We present such a method based on a flexible parameterization that allows a wide variety of mooring designs to be described by a list of variables, a quasi-static mooring model that provides efficient evaluation of a mooring design without directly considering mooring system dynamics, and an optimization framework that generates, evaluates, and adjusts the mooring design while considering user-specified constraints such as offset limits, strength safety factors, and seabed contact limits. We demonstrate the design optimization framework on four mooring design problems, each for a different type of mooring system. We compare the use of different design modes to simplify the optimization problem, showing that they can reduce the computation time by up to 75%. We also compare different optimization algorithms and find that the resulting computational speed can vary by up to 51 times. We perform a sensitivity study on one design and find that the local sensitivity of anchoring radius to water depth has a positive correlation of 0.29, but the global sensitivity shows large nonlinearities. Lastly, we perform a coupled dynamic analysis on one of the optimized designs and find that the predicted mean platform motions and mooring line tensions are within 1% of dynamic results and the extreme motions and tensions are within 14%. Lastly, we show that a DEA-Chain-Polyester mooring configuration is cost-optimal for the given design problem of the demonstrations, which aligns with general industry practice.

16 TIDAL AND WAVE POWER↗

Multi-objective optimization of root phenotypes for nutrient capture using evolutionary algorithms

Root phenotypes are avenues to the development of crop cultivars with improved nutrient capture, which is an important goal for global agriculture. The fitness landscape of root phenotypes is highly complex and multidimensional. It is difficult to predict which combinations of traits (phene states) will create the best performing integrated phenotypes in various environments. Brute force methods to map the fitness landscape by simulating millions of phenotypes in multiple environments are computationally challenging. Evolutionary optimization algorithms may provide more efficient avenues to explore high dimensional domains such as the root phenotypic space. We coupled the three-dimensional functional–structural plant model, SimRoot, to the Borg Multi-Objective Evolutionary Algorithm (MOEA) and the evolutionary search over several generations facilitated the identification of optimal root phenotypes balancing trade-offs across nutrient uptake, biomass accumulation, and root carbon costs in environments varying in nutrient availability. Our results show that several combinations of root phenes generate optimal integrated phenotypes where performance in one objective comes at the cost of reduced performance in one or more of the remaining objectives, and such combinations differed for mobile and non-mobile nutrients and for maize (a monocot) and bean (a dicot). Functional–structural plant models can be used with multi-objective optimization to identify optimal root phenotypes under various environments, including future climate scenarios, which will be useful in developing the more resilient, efficient crops urgently needed in global agriculture.

59 BASIC BIOLOGICAL SCIENCES↗

Optimal design of geodesically stiffened composite cylindrical shells

An optimization system based on the finite element code Computations Structural Mechanics (CSM) Testbed and the optimization program, Automated Design Synthesis (ADS), is described. The optimization system can be used to obtain minimum-weight designs of composite stiffened structures. Ply thickness, ply orientations, and stiffener heights can be used as design variables. Buckling, displacement, and material failure constraints can be imposed on the design. The system is used to conduct a design study of geodesically stiffened shells. For comparison purposes, optimal designs of unstiffened shells and shells stiffened by rings and stingers are also obtained. Trends in the design of geodesically stiffened shells are identified. An approach to include local stress concentrations during the design optimization process is then presented. The method is based on a global/local analysis technique. It employs spline interpolation functions to determine displacements and rotations from a global model which are used as 'boundary conditions' for the local model. The organization of the strategy in the context of an optimization process is described. The method is validated with an example.

Gendron, G.↗

Data-Driven Global Sensitivity Analysis of Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution system with respect to stochastic PV variations plays an important role in designing optimal voltage control schemes. This paper proposes a Kriging, i.e., Gaussian process modeling enabled data-driven GSA method. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol index can be conveniently calculated to assess the global sensitivity of voltage to various power injection variations. Comparison results with other model-based GSA methods on the IEEE 37-bus feeder, such as the polynomial chaos expansion and the Monte Carlo approaches demonstrate that the proposed method can achieve accurate GSA outcomes while maintaining high computational efficiency.

distribution system analysis↗

Acoustic duct liner optimization using finite elements

Determination of a mathematical model which may be used for obtaining optimum acoustic liners in aeroengine ducts was the goal of this study. Starting with a baseline finite element model which consumed too much computer time to permit optimum liner evaluation for realistic ducts and source frequencies, a survey was conducted of candidate methods for reducing computational effort. A highly effective boundary exclusive decomposition method was developed which enables L-U decomposition of a major partition of the global matrix to be performed once only. Timing experiments using the technique in duct liner optimization show a reduction of between one and two orders of magnitude in the central processor unit (CPU) time of the baseline model.

Abrahamson, A. L.↗

Balanced k -means clustering on an adiabatic quantum computer

Adiabatic quantum computers are a promising platform for efficiently solving challenging optimization problems. Therefore, many are interested in using these computers to train computationally expensive machine learning models. We present a quantum approach to solving the balanced k-means clustering training problem on the D-Wave 2000Q adiabatic quantum computer. In order to do this, we formulate the training problem as a quadratic unconstrained binary optimization (QUBO) problem. Unlike existing classical algorithms, our QUBO formulation targets the global solution to the balanced k-means model. We test our approach on a number of small problems and observe that despite the theoretical benefits of the QUBO formulation, the clustering solution obtained by a modern quantum computer is usually inferior to the solution obtained by the best classical clustering algorithms. Nevertheless, the solutions provided by the quantum computer do exhibit some promising characteristics. We also perform a scalability study to estimate the run time of our approach on large problems using future quantum hardware. Finally, as a final proof of concept, we used the quantum approach to cluster random subsets of the Iris benchmark data set.

97 MATHEMATICS AND COMPUTING↗

FY19 FES Theory Performance Target (Final Report)

Understanding the relevant turbulent transport mechanisms at the edge of a high-performance tokamak is essential for predicting and optimizing the H-mode pedestal structure in future burning plasma devices. Global electromagnetic gyrokinetic simulations will be performed based on representative experimental pedestal scenarios in order to clarify which instabilities are most important for each of the particle and heat transport channels. Edge transport modeling will be performed in order to estimate and bound the particle and heat sources—e.g., the ionization density source and the atomic energy loss channels due to ionization, charge exchange, and radiation. Comparisons will be made with data from the DIII-D, JET, C-Mod and NSTX or MAST experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Influence of Vegetation Canopy Architecture on Dynamics of Spatiotemporal Light Distribution and its Effect on Land-Biosphere-Atmosphere Fluxes of Energy, Carbon, and Water

The dynamic spatiotemporal distribution of light and micro climatic variables (wind speed, atmospheric CO 2 concentration, humidity, pressure, and air temperature) within the plant canopy as determined by the canopy architecture play a critical role in land-biosphere-atmosphere (LBA) photosynthetic carbon uptake, transpiratory water loss and energy partitioning. Vegetation models that include effects of sun and shade flecks, leaf temperature and energy balance partitioning between sensible and latent heat fluxes, and reduced turbulent mixing in dense vegetation canopies can accurately predict canopy performance, particularly its shaded leaves, which can constitute 80% of leaf area and contribute up to 50% of carbon update and 65% of water loss. However, current vegetation models with their bulk characterization of shaded leaves poorly represent the complex three dimensional (3D) canopy architecture are insufficient to capture the spatiotemporal dynamics of shaded leaves. Here, we propose to employ an x-ray computed tomography (XCT) imaging technique in combination with an automated, high throughput, image processing pipeline (3DArch, to be developed) to obtain an explicit 3D triangulated surface mesh of a plant canopy (Fig 1). 3DArch would provide a much needed technological jump in 3D LBA modeling where computer generated artificial 3D models suffer from lack of high resolution detailed canopy architecture parameters. The 3D canopy surface mesh output from 3DArch is coupled with an explicit 3D forward ray tracing model (fastTracer) to obtain a high resolution representation of the dynamic spatiotemporal light environment within the canopy over the course of a day (Fig 1). The results from the light attenuation model are then coupled with a process based multi-scale bio-physical canopy and leaf model of photosynthesis (PlantGro) to get fluxes of carbon, water and energy at the leaf and canopy scale, in addition to estimating whole plant carbon uptake, and water loss. Our proposed model framework would be the first of its kind to provide a breakthrough capability in the field of process-based plant modeling that bridges the key technological gap in shaded leaf modeling through explicit representation of 3D canopy architecture. Computer generated artificial 3D model canopy simulations on grasses show that the canopy light distribution does not follow an exponential behavior as assumed in most 1D vegetation models, but rather exhibits a heterogeneous behavior, with a small but significant portion of interior canopy leaves experiencing peak light levels due to sun flecks while the rest of the canopy receives substantially lower light levels. These results indicate a bias in traditional models that overestimates shaded leaf contribution towards whole canopy photosynthesis by up to 15% and underestimate transpiration by up to 12% with an associated increase in sensible heat fluxes since photosynthesis, transpiration and energy partitioning are tightly coupled processes. However, these test results need to be validated using the 3D architecture obtained from a real plant imaged in 3D using 3DArch, rather than an artificial model plant. Our proposed model framework would allow us to identify inefficiencies in canopy light distribution and prescribe optimal canopy architectures (leaf optical properties, leaf area, leaf angles, row spacing, planting density, etc.) to traditional and genetic engineering based crop breeders, for maximizing target functions such as light use efficiency, water use efficiency, drought tolerance, crop yield, crop resilience etc., with important applications in biofuel crops such as sorghum, and switchgrass. Our model can also be applied for designing optimal canopy architecture that increase surface albedo as a mitigation strategy for global warming and projections of crop yield for future food and water security under climate change.

59 BASIC BIOLOGICAL SCIENCES↗

GCAM–GLORY v1.0: representing global reservoir water storage in a multi-sector human–Earth system model

Abstract. Reservoirs play a significant role in modifying the spatiotemporal availability of surface water to meet multi-sector human demands, despite representing a relatively small fraction of the global water budget. Yet the integrated modeling frameworks that explore the interactions among climate, land, energy, water, and socioeconomic systems at a global scale often contain limited representations of water storage dynamics that incorporate feedbacks from other systems. In this study, we implement a representation of water storage in the Global Change Analysis Model (GCAM) to enable the exploration of the future role (e.g., expansion) of reservoir water storage globally in meeting demands for, and evolving in response to interactions with, the climate, land, and energy systems. GCAM represents 235 global water basins, operates at 5-year time steps, and uses supply curves to capture economic competition among renewable water (now including reservoirs), non-renewable groundwater, and desalination. Our approach consists of developing the GLObal Reservoir Yield (GLORY) model, which uses a linear programming (LP)-based optimization algorithm and dynamically linking GLORY with GCAM. The new coupled GCAM–GLORY approach improves the representation of reservoir water storage in GCAM in several ways. First, the GLORY model identifies the cost of supplying increasing levels of water supply from reservoir storage by considering regional physical and economic factors, such as evolving monthly reservoir inflows and demands, and the leveled cost of constructing additional reservoir storage capacity. Second, by passing those costs to GCAM, GLORY enables the exploration of future regional reservoir expansion pathways and their response to climate and socioeconomic drivers. To guide the model toward reasonable reservoir expansion pathways, GLORY applies a diverse array of feasibility constraints related to protected land, population, water sources, and cropland. Finally, the GLORY–GCAM feedback loop allows evolving water demands from GCAM to inform GLORY, resulting in an updated supply curve at each time step, thus enabling GCAM to establish a more meaningful economic value of water. This study improves our understanding of the sensitivity of reservoir water supply to multiple physical and economic dimensions, such as sub-annual variations in climate conditions and human water demands, especially for basins experiencing socioeconomic droughts.

54 ENVIRONMENTAL SCIENCES↗

Performance optimization of an MHD generator with physical constraints

A technique has been described which optimizes the power out of a Faraday MHD generator operating under a prescribed set of electrical and magnetic constraints. The method does not rely on complicated numerical optimization techniques. Instead the magnetic field and the electrical loading are adjusted at each streamwise location such that the resultant generator design operates at the most limiting of the cited stress levels. The simplicity of the procedure makes it ideal for optimizing generator designs for system analysis studies of power plants. The resultant locally optimum channel designs are, however, not necessarily the global optimum designs. The results of generator performance calculations are presented for an approximately 2000 MWe size plant. The difference between the maximum power generator design and the optimal design which maximizes net MHD power are described. The sensitivity of the generator performance to the various operational parameters are also presented.

Pian, C. C. P.↗

Zonal multigrid solution of compressible flow problems on unstructured and adaptive meshes

The simultaneous use of adaptive meshing techniques with a multigrid strategy for solving the 2-D Euler equations in the context of unstructured meshes is studied. To obtain optimal efficiency, methods capable of computing locally improved solutions without recourse to global recalculations are pursued. A method for locally refining an existing unstructured mesh, without regenerating a new global mesh is employed, and the domain is automatically partitioned into refined and unrefined regions. Two multigrid strategies are developed. In the first, time-stepping is performed on a global fine mesh covering the entire domain, and convergence acceleration is achieved through the use of zonal coarse grid accelerator meshes, which lie under the adaptively refined regions of the global fine mesh. Both schemes are shown to produce similar convergence rates to each other, and also with respect to a previously developed global multigrid algorithm, which performs time-stepping throughout the entire domain, on each mesh level. However, the present schemes exhibit higher computational efficiency due to the smaller number of operations on each level.

Mavriplis, Dimitri J.↗

Development of X-33/X-34 Aerothermodynamic Data Bases: Lessons Learned and Future Enhancements

A synoptic of programmatic and technical lessons learned in the development of aerothermodynamic data bases for the X-33 and X-34 programs is presented in general terms and from the perspective of the NASA Langley Research Center Aerothermodynamics Branch. The format used is that of the "aerothermodynamic chain," the links of which are personnel, facilities, models/test articles, instrumentation, test techniques, and computational fluid dynamics (CFD). Because the aerodynamic data bases upon which the X-33 and X-34 vehicles will fly are almost exclusively from wind tunnel testing, as opposed to CFD, the primary focus of the lessons learned is on ground-based testing. The period corresponding to the development of X-33 and X-34 aerothermodynamic data bases was challenging, since a number of other such programs (e.g., X-38, X-43) competed for resources at a time of downsizing of personnel, facilities, etc., outsourcing, and role changes as NASA Centers served as subcontractors to industry. The impact of this changing environment is embedded in the lessons learned. From a technical perspective, the relatively long times to design and fabricate metallic force and moment models, delays in delivery of models, and a lack of quality assurance to determine the fidelity of model outer mold lines (OML) prior to wind tunnel testing had a major negative impact on the programs. On the positive side, the application of phosphor thermography to obtain global, quantitative heating distributions on rapidly fabricated ceramic models revolutionized the aerothermodynamic optimization of vehicle OMLs, control surfaces, etc. Vehicle designers were provided with aeroheating information prior to, or in conjunction with, aerodynamic information early in the program, thereby allowing trades to be made with both sets of input; in the past only aerodynamic data were available as input. Programmatically, failure to include transonic aerodynamic wind tunnel tests early in the assessment phase led to delays in the optimization phase, as OMLs required modification to provide adequate transonic aerodynamic performance without sacrificing subsonic and hypersonic performance. Funding schedules for industry, based on technical milestones, also presented challenges to aerothermodynamics seeking optimum flying characteristics across the subsonic to hypersonic speed regimes and minimum aeroheating. This paper is concluded with a brief discussion of enhancements in ground-based testing/CFD capabilities necessary to partially/fully satisfy future requirements.

Miller, C. G.↗

Estimating the Inertia Matrix of a Spacecraft

A paper presents a method of utilizing some flight data, aboard a spacecraft that includes reaction wheels for attitude control, to estimate the inertia matrix of the spacecraft. The required data are digitized samples of (1) the spacecraft attitude in an inertial reference frame as measured, for example, by use of a star tracker and (2) speeds of rotation of the reaction wheels, the moments of inertia of which are deemed to be known. Starting from the classical equations for conservation of angular momentum of a rigid body, the inertia-matrix-estimation problem is formulated as a constrained least-squares minimization problem with explicit bounds on the inertia matrix incorporated as linear matrix inequalities. The explicit bounds reflect physical bounds on the inertia matrix and reduce the volume of data that must be processed to obtain a solution. The resulting minimization problem is a semidefinite optimization problem that can be solved efficiently, with guaranteed convergence to the global optimum, by use of readily available algorithms. In a test case involving a model attitude platform rotating on an air bearing, it is shown that, relative to a prior method, the present method produces better estimates from few data.

Acikmese, Behcet↗

Stationkeeping of Lissajous Trajectories in the Earth-Moon System with Applications to ARTEMIS

In the last few decades, several missions have successfully exploited trajectories near the.Sun-Earth L1 and L2 libration points. Recently, the collinear libration points in the Earth-Moon system have emerged as locations with immediate application. Most libration point orbits, in any system, are inherently unstable. and must be controlled. To this end, several stationkeeping strategies are considered for application to ARTEMIS. Two approaches are examined to investigate the stationkeeping problem in this regime and the specific options. available for ARTEMIS given the mission and vehicle constraints. (I) A baseline orbit-targeting approach controls the vehicle to remain near a nominal trajectory; a related global optimum search method searches all possible maneuver angles to determine an optimal angle and magnitude; and (2) an orbit continuation method, with various formulations determines maneuver locations and minimizes costs. Initial results indicate that consistent stationkeeping costs can be achieved with both approaches and the costs are reasonable. These methods are then applied to Lissajous trajectories representing a baseline ARTEMIS libration orbit trajectory.

Folta, D. C.↗

GLDAS-2 Land Surface Model Data and Data Services at NASA GES DISC

The goal of the NASA Global Land Data Assimilation System (GLDAS, https://ldas.gsfc.nasa.gov/gldas(https://ldas.gsfc.nasa.gov/gldas)) is to generate optimal fields of land surface states and fluxes by ingesting satellite- and ground-based observational data products, using advanced land surface modeling and data assimilation techniques (Rodell et al., 2004).The GLDAS dataset currently archived at and distributed by the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC, https://disc.gsfc.nasa.gov/ (https://disc.gsfc.nasa.gov/)) is GLDAS Version 2 (GLDAS-2). It contains a series of output fields from the upgraded Noah-3.6, Catchment-F2.5, and VIC-4.1.2 Land Surface Models (LSMs) in the Land Information System (LIS-V7, https://lis.gsfc.nasa.gov/ (https://lis.gsfc.nasa.gov/)). GLDAS-2 has three components:GLDAS-2.0, GLDAS-2.1, and GLDAS-2.2. GLDAS-2.0 is forced entirely with the upgraded Princeton Meteorological ForcingV2.2 Dataset and provides a temporally consistent series from 1948 through 2014. GLDAS-2.1 is forced with a combination of model and observation data, with data spanning from 2000 to the present. The GLDAS-2.2 product suite uses data assimilation(DA), whereas the GLDAS-2.0 and GLDAS-2.1 products are "open-loop" (i.e., no data assimilation). The choice of forcing data, as well as DA observation source, variable, and scheme, varies for different GLDAS-2.2 products. The currently availableGLDAS-2.2 data contain a daily 0.25-degree output from the Catchment-F2.5 LSM in LIS-V7. The data are forced with the meteorological analysis fields from the operational European Centre for Medium-Range Weather Forecasts Integrated Forecasting System (ECMWF-IFS) and assimilated with GRACE and GRACE-FO data, ranging from February 1, 2003 to the present. The current GLDAS-2.0 and 2.1 Noah LSM data were reprocessed in November 2019 and January 2020 respectively and their data from Catchment and VIC LSMs are new to the GLDAS-2 collection. This presentation provides a summary of theGLDAS-2 data products, their land surface fields, and their related data services at the GES DISC; and a description of the majorGLDAS-2 climatological characteristics as well as the intercomparison with the data of the previous version.

Hydrology↗