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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Algorithms in Diffraction Profile Analysis

This chapter introduces several approaches to crystallographic structure refinement from diffraction profile data including the Rietveld method, global optimization methods, and Bayesian modeling. First, the Rietveld method and related nonlinear least squares approaches to analyzing diffraction profiles are briefly discussed. We then review the most common algorithms within global optimization as alternative methods of structure solution: grid search, simulated annealing, and genetic algorithms. As the Rietveld method is the standard tool for analyzing diffraction profile data, we catalogue its challenges and limitations. A Bayesian approach to diffraction profile analysis is presented as an alternative, along with several sampling algorithms including Gibbs sampling, variants of Metropolis sampling, Hamiltonian Monte Carlo, and approximate Bayesian computing. These sampling algorithms are applied to the fitting of a neutron diffraction profile from a National Institute of Standards and Technology silicon standard reference material, and their results are compared.

Singh, Susheela↗
NASA NTRS2004

The International Global Network of Geodetic Fiducial Stations

Scientific need and technological opportunity require that we move toward implementing a global network of geodetic fiducial stations which feature co-located SLR, VLBI, GNSS, and DORIS instrumentation. Earth science of the next decade will require more accurate global change measurements of sea level topography, sea level change, polar ice mass balance, hydrological and atmospheric mass flux. and topographic deformation, real time mm scale navigation and precision time transfer on a global scale. These scientific requirements have been translated into a goal of mm scale annual stability for the terrestrial reference frame, earth orientation parameters, as well as the orbit and clock determinations tbr the GNSS systems. To meet these challenges, the four geodetic observing systems must be more tightly integrated in technology, location, and analysis. NASA strongly supports the objectives of the IGGOS initiative vis NASA's National Geodetic Observatory and INDIGO programs. The Global networks of GNSS, SLR. and VLBI observatories are for the most part poorly suited for these new demands. These important geodetic networks have evolved with little planning yet these systems are providing essential measurements to a wide swath of society. New signal structures in the GPS and the developing Galileo GNSS will soon require replacement of the GNSS receivers. The SLR network is poorly distributed globally, requires labor intensive observations and analysis, and for the most part relies upon antiquated technology. The VLBI observatories utilize large radio telescopes in remote regions that are poorly distributed globally. Co-location of these networks is sparse and co-location errors contribute significantly to the observing error spectrum. Increasing use of the S and X band by commercial and other government services will also contribute to increased observational errors. The time is upon us for an international effort to develop an optimized global geodetic fiducial network of twelve or more integrated automated geodetic observatories that will provide in near real time high density mea.surements of Earth orientation, geodetic positioning, and GNSS system monitoring. The strategic goal for the optimized global fiducial network should be efficient autonomous operation, real time data streaming to analysis centers with an integrated near real time analysis capability for all four observing systems. These goals are achievable in the next decade given the dramatic technological improvements in all geodetic systems. For VLBI, the BKG TIGO might be viewed as a preliminary prototype of technology for fundamental stations. Mark 5, PC-VSI. e-VLBI broadband development efforts are laying the groundwork to reduce the aperture of the VLBI antennas and to allow for precision mm level co-location of observing systems. Operating costs and enhanced accuracy would accrue from the elimination of hydrogen maser clocks using double differencing, GNSS time transfer technology, GHz broadband recording, real time analysis, and mm wavelength VLBI observations. A global geodetic fiducial network will not be realizable without international efforts and the support of the four services.

LaBrecque, John↗
DOE OSTI2020

Locally adaptive artificial viscosity strategies for Lagrangian hydrodynamics

To accurately model inviscid flow with shock waves using staggered-grid Lagrangian hydrodynamics, artificial viscosity is introduced to convert kinetic energy into internal energy, thereby providing a mechanism to generate the required entropy increase across shocks. In this paper, we propose a new method for constructing an adaptive, artificial viscosity in the context of one-dimensional, staggered-grid Lagrangian hydrodynamics. Our adaptive, artificial viscosity is defined in terms of two parameters that depend on density locally in a neighborhood around a shock, and hence, vary cell-by-cell. Our methodology is based on building a reference set of pre-computed optimal, globally constant artificial viscosity coefficients for a family of isolated shock test problems. For arbitrary flows, the evaluation of the unknown coefficients is automated by first estimating shock intensity locally, and second computing the corresponding adaptive parameter value via interpolation over the data from the pre-computed reference set of optimal, globally constant coefficient values. To illustrate the performance of our new approach, we compare our results against two existing methods. The first method is a limiter-based approach, which relies on estimating velocity gradients of the flow, and the second method is utilized in several commercial codes. Finally, we demonstrate that our new adaptive methodology produces more accurate results for a variety of tests with propagating shock waves, as well as for the aforementioned family of isolated shock problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Comparison of Real-Time Pressure Rail Selection Algorithms for the Hybrid Hydraulic Electric Architecture: Case Study on a Track Loader

Abstract The hybrid hydraulic electric architecture (HHEA) seeks to combine the high power/torque/force density of hydraulics with the efficiency of electric machines. A set of common pressure rails is used to provide a majority of the power and this power is modulated by small electric machines to provide precise control for the operator. The HHEA has been studied in previous work using off-line dynamic programming optimization to determine energy efficient pressure rail selections, but this approach requires drive cycle information apriori. A Lagrange multiplier method has also been investigated where a set of gains (Lagrange multipliers) are optimized off-line with the idea the these gains, once determined, could be used for real-time operation. In this work, three new real-time pressure rail selection algorithms that do not require future drive cycle information are investigated; greedy, torque minimizing, and thresholding. The greedy control is found to only use 1% more energy than the globally optimal dynamic programming solution; but a model of energy loss is required.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles

Iron carbide (Fe x C y ) nanoparticles (NPs) are promising candidates for replacing platinum group metals in industrial applications, such as high-temperature Fischer–Tropsch synthesis. However, due to their amorphous nature, characterization of the active sites has been challenging experimentally and computationally. Here, using a combined density functional theory (DFT), neural network interatomic potential-assisted global optimization, and ensemble learning study, we evaluate dynamic surface changes associated with syngas (H and CO) interactions. For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe 182 C 88 NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe 182 C 88 NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. Lastly, we explore correlations between geometric and electronic features of the active sites and the adsorption of H (H ads ), using a regularized random forest machine learning algorithm. In doing so, we identified the Fe–C coordination number and p orbital occupancy as the most important descriptors affecting H ads . Furthermore, using a combined ML and quantum chemistry approach, our work demonstrates a general and efficient procedure for generating and probing complex surface phenomena on binary nanoparticles.

Adsorption↗
NASA NTRS2010

Establishing a Modern Ground Network for Space Geodesy Applications

Ground-based networks of co-located space-geodesy techniques (VLBI, SLR, GLASS, DORIS) are the basis for the development and maintenance of the :International Terrestrial deference Frame (ITRE), which is the basis for our metric measurements of global change. The Global Geodetic Observing System (GGOS) within the International Association of Geodesy has established a task to develop a strategy to design, integrate and maintain the fundamental geodetic network and supporting infrastructure in a sustainable way to satisfy the long-term requirements for the reference frame. The GGOS goal is an origin definition at I mm or better and a temporal stability on the order of 0.1 mm/y, with similar numbers for the scale and orientation components. These goals are based on scientific requirements to address sea level rise with confidence. As a first step, simulations focused on establishing the optimal global SLR and VLBI network, since these two techniques alone are sufficient to define the reference frame. The GLASS constellations will then distribute the reference frame to users anywhere on the Earth. Using simulated data to be collected by the future networks, we investigated various designs and the resulting accuracy in the origin, scale and orientation of the resulting ITRF. We present here the results of extensive simulation studies aimed at designing optimal global geodetic networks to support GGOS science products. Current estimates are the network will require 24 - 32 globally distributed co-location sites. Stations in the near global network will require geologically stable sites witla good weather, established infrastructure, and local support and personnel. EGOS will seek groups that are interested in participation. GGOS intends to issues a Call for Participation of groups that would like to take part in the network implementation and operation_ Some examples of integrated stations currently in operation or under development will be presented. We will examine necessary conditions and challenges in designing a co-location station.

Pearlman, M.↗
DOE OSTI2021

Multi-objective optimization with an integrated electromagnetics and beam dynamics workflow

In particle accelerators, RF cavities are used to accelerate charged particle beams to designed high energy for physical applications. In a typical accelerator design, the optimization of RF cavities and the optimization of beam dynamics are carried out in separate studies. For a more general and unrestricted accelerator design, a coupled optimization of the RF cavities and the beam parameters is required. For this coupled optimization problem, we have developed an integrated electromagnetics and beam dynamics workflow management system. Within this system, the geometries for a set of cavity components are first adjusted; the field modes are then computed with an electromagnetics program, and imported into a beam dynamics program for beam dynamics simulation. This workflow is encapsulated into a parallel multi-objective optimizer to achieve the integrated accelerator design optimization. A multi fidelity strategy is developed to improve the speed of the optimizer. Furthermore, this integrated global optimization capability is illustrated using a photoinjector design example and yields an improved design.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1991

On a global aerodynamic optimization of a civil transport aircraft

An aerodynamic optimization procedure developed to minimize the drag to lift ratio of an aircraft configuration: wing - body - tail, in accordance with engineering restrictions, is described. An algorithm developed to search a hypersurface with 18 dimensions, which define an aircraft configuration, is discussed. The results, when considered from the aerodynamic point of view, indicate the optimal configuration is one that combines a lifting fuselage with a canard.

Savu, G.↗
DOE OSTI2023

Multi-objective, robust constraints enforced global topology optimizer for optical devices

A method for optimization of photonic devices is disclosed. The method includes receiving a set of unconstrained latent variables; mapping the set of unconstrained latent variables to a constrained space to generate a constrained device; calculating the permittivity across each element of the constrained device; determining a permittivity-constrained width gradient based at least partially on the permittivity across each element; and optimizing the set of unconstrained latent variables by at least partially using the permittivity-constrained width gradient.

Fan, Jonathan↗
NASA NTRS2001

Design Space Exploration for MDO on a Teraflop Computer

The objective of this work was to develop global optimization techniques suitable for identifying promising regions in high dimensional aircraft configuration design space. Different optimization methods have been examined to evaluation their ability to efficiently search the design space to locate promising regions. Multistart local optimization methods as well as global search techniques were examined and modified to compare their performance on high dimensional design space.

Haftka, Raphael↗
NASA NTRS2003

Tractable Pareto Optimization of Temporal Preferences

This paper focuses on temporal constraint problems where the objective is to optimize a set of local preferences for when events occur. In previous work, a subclass of these problems has been formalized as a generalization of Temporal CSPs, and a tractable strategy for optimization has been proposed, where global optimality is defined as maximizing the minimum of the component preference values. This criterion for optimality, which we call 'Weakest Link Optimization' (WLO), is known to have limited practical usefulness because solutions are compared only on the basis of their worst value; thus, there is no requirement to improve the other values. To address this limitation, we introduce a new algorithm that re-applies WLO iteratively in a way that leads to improvement of all the values. We show the value of this strategy by proving that, with suitable preference functions, the resulting solutions are Pareto Optimal.

Morris, Robert↗
NASA NTRS2017

Computationally Efficient Motion Planning Algorithms for Agile Autonomous Vehicles in Cluttered Environments

Fast, real-time motion planning of an agile, autonomous vehicle in a cluttered environment, with many geometrically-fixed obstacles, is a very complex problem, especially because of the vehicle dynamics constraints and resource constrained computational capabilities onboard the vehicle. In this paper, we present computationally-efficient versions of our novel motion planning algorithm called the Spherical Expansion and Sequential Convex Programming (SE–SCP) algorithm. The SE–SCP algorithm first uses a spherical-expansion-based randomized sampling algorithm to explore the workspace. Oncea path is found from the start position to the goal position, the algorithm computes a locally optimal trajectory, within its homotopy class for a desired cost function, by solving a sequence of convex optimization problems. Thus, the SE–SCP algorithm is anytime locally optimal and the trajectory is globally optimal if the number of samples tends to infinity. In this paper, we further enhance the computational efficiency of the SE–SCP algorithm using uni-directional and bi-directional rewiring techniques. We also present a detailed proof of the local optimality characteristics of the new SE–SCP algorithms for aspecial case of vehicle dynamics. Simulation examples involving quadrotor and spacecraft help demonstrate the effectiveness of our new algorithms.

Bandyopadhyay, Saptarshi↗
NASA NTRS2018

An Active Subspace Method for Accelerating Convergence in Delaunay-Based Optimization via Dimension Reduction

Delaunay-based derivative-free optimization, ∆DOGS, is an efficient and provably-convergent global optimization method for the problems which has computationally expensive objection function and the analytical expression for the objective function is not available. ∆-DOGS is a novel optimization scheme in the family of response surface methods (RSMs); however, it suffers from the curse of dimensionality since the computational cost increases dramatically as the number of design parameters increases. As a result, the number of design parameters in ∆-DOGS algorithm is relatively low (n.10). To avoid such problems, this paper proposes a combination of derivative-free optimization, seeking the global minimizer of an expensive and nonconvex objective function f(x) and active subspace method, detecting the directions of the most variability using evaluations of the gradient. The contribution of other directions to the objective function is bounded by a sufficiently small constant. This new algorithm iteratively applied Delaunay-based derivative-free optimization to seek the minimizer on the d-dimensional active subspace that has most function variation. Inverse mapping is needed to project data from active subspace to full-model for evaluating function values. This task is overcome by solving an inequality constrained problem that curves the response surface of the objective function. The test results show that this strategy is effective on a handful of optimization problems.

Bewley, Thomas R.↗
DOE OSTI2026

Relaxations of the steady optimal gas flow problem for a non-Ideal gas

Natural gas ranks second in U.S. primary energy consumption. Because most production sites are remote, gas must be transported through pipeline networks equipped with compressors, valves, and other components. For both economic efficiency and system reliability, it is desirable to operate these networks optimally. The governing physics across pipeline components entails nonlinear, non-convex equality and inequality constraints, and the most general steady-flow operations problem is a Mixed-Integer Nonlinear Program (MINLP).This work focuses on one such steady-flow problem-the Optimal Gas Flow (OGF) for a natural gas pipeline network-which minimizes production cost subject to the steady-flow physics. For day-to-day operations, the ability to quickly compute a globally optimal solution and a strong lower bound for varying demand profiles is crucial. A promising strategy is to build tight relaxations of the OGF’s nonlinear constraints. However, many nonlinearities arising from non-ideal equations of state either lack relaxations or have relaxations that do not scale to realistic network sizes. We address this gap by combining recent advances in polyhedral relaxations for univariate functions to construct tight, computationally efficient relaxations of the OGF with a non-ideal equation of state. These relaxations solve within seconds on a standard laptop. In conclusion, we demonstrate their quality through extensive numerical experiments on very large-scale test networks from the literature and find that the proposed approach proves optimality in 92% of tested instances.

03 NATURAL GAS↗
DOE OSTI2021

Optimal interpolation of global dissolved oxygen: 1965–2015

Oxygen inventory of the global ocean has declined in recent decades potentially due to the warming-induced reduction in solubility as well as the circulation and biogeochemical changes associated with ocean warming and increasing stratification. Earth System Models predict continued oxygen decline for this century with profound impacts on marine ecosystem and fisheries. Observational constraint on the rate of oxygen loss is crucial for assessing the ability of models to accurately simulate these changes. There are only a few observational assessments of the global oceanic oxygen inventory reporting a range of oxygen loss. This study develops a gridded data set of dissolved oxygen for the global oceans using optimal interpolation method. The resulting gridded product includes full-depth map of dissolved oxygen as 5-year moving average from 1965 to 2015 with uncertainty estimates. The uncertainty can come from unresolved small-scale and high-frequency variability and mapping errors. The multi-decadal trend of global dissolved oxygen is in the range of -281 to -373 Tmol/decade. This estimate is more conservative than previous works. In this study, the grid points far from the observations are essentially set equal to zero anomaly from the climatology. Calculating global inventory with this approach produces a relatively conservative estimate; thus, the results from this study likely provide a useful lower bound estimate of the global oxygen loss.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Sequence of polyhedral relaxations for nonlinear univariate functions

Here, given a nonlinear, univariate, bounded, and differentiable function f(x), this article develops a sequence of Mixed Integer Linear Programming (MILP) and Linear Programming (LP) relaxations that converge to the graph of f(x) and its convex hull, respectively. Theoretical convergence of the sequence of relaxations to the graph of the function and its convex hull is established. For nonlinear non-convex optimization problems, the relaxations presented in this article can be used to construct tight MILP and LP relaxations. These MILP and the LP relaxations can also be used with MILP-based and spatial branch-and-bound based global optimization algorithms, respectively.

42 ENGINEERING↗
DOE OSTI2021

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗
DOE OSTI2021

srMO-BO-3GP: A sequential regularized multi-objective Bayesian optimization for constrained design applications using an uncertain Pareto classifier

Bayesian optimization (BO) is an efficient and flexible global optimization framework that is applicable to a very wide range of engineering applications. To leverage the capability of the classical BO, many extensions, including multi-objective, multi-fidelity, parallelization, and latent-variable modeling, have been proposed to address the limitations of the classical BO framework. In this work, we propose a novel multi-objective BO formalism, called srMO-BO-3GP, to solve multi-objective optimization problems in a sequential setting. Three different Gaussian processes (GPs) are stacked together, where each of the GPs is assigned with a different task. The first GP is used to approximate a single-objective computed from the multi-objective definition, the second GP is used to learn the unknown constraints, and the third one is used to learn the uncertain Pareto frontier. At each iteration, a multi-objective augmented Tchebycheff function is adopted to convert multi-objective to single-objective, where the regularization with a regularized ridge term is also introduced to smooth the single-objective function. Finally, we couple the third GP along with the classical BO framework to explore the convergence and diversity of the Pareto frontier by the acquisition function for exploitation and exploration. The proposed framework is demonstrated using several numerical benchmark functions, as well as a thermomechanical finite element model for flip-chip package design optimization.

42 ENGINEERING↗