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DOE OSTI2020

Hyper-Differential Sensitivity Analysis of Uncertain Parameters in PDE-Constrained Optimization

Many problems in engineering and sciences require the solution of large scale optimization constrained by partial differential equations (PDEs). Though PDE-constrained optimization is itself challenging, most applications pose additional complexity, namely, uncertain parameters in the PDEs. Uncertainty quantification (UQ) is necessary to characterize, prioritize, and study the influence of these uncertain parameters. Sensitivity analysis, a classical tool in UQ, is frequently used to study the sensitivity of a model to uncertain parameters. In this article, we introduce "hyper-differential sensitivity analysis" which considers the sensitivity of the solution of a PDE-constrained optimization problem to uncertain parameters. Our approach is a goal-oriented analysis which may be viewed as a tool to complement other UQ methods in the service of decision making and robust design. We formally define hyper-differential sensitivity indices and highlight their relationship to the existing optimization and sensitivity analysis literatures. Assuming the presence of low rank structure in the parameter space, computational efficiency is achieved by leveraging a generalized singular value decomposition in conjunction with a randomized solver which converts the computational bottleneck of the algorithm into an embarrassingly parallel loop. Two multi-physics examples, consisting of nonlinear steady state control and transient linear inversion, demonstrate efficient identification of the uncertain parameters which have the greatest influence on the optimal solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Optimization of District Heating Network Parameters in Steady-State Operation

Here we examine the modeling, simulation, and optimization of district heating systems, which are widely used for thermal transport using steam or hot water as a carrier. We propose a generalizable framework to specify network models and scenario parameters, and develop an optimization method for evaluating system states including pressures, fluid flowrates, and temperatures throughout the network. The network modeling includes pipes, thermal plants, pumps, and passive or controllable loads as system components. We propose basic models for thermodynamic fluid transport and enforce the balance of physical quantities in steady-state flow over co-located outgoing and return networks. We formulate an optimization problem with steam and hot water as the outgoing and return carriers, as in legacy twentieth century systems. The physical laws and engineering limitations are specified for each component type, and the thermal network flow optimization problem is formulated and solved for a realistic test network under several scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Optimization of LIBS Acquisition Parameters for Chemical Analysis on HLW Liquid Solution - 18291

Research programs are currently underway in the Joint CEA-AREVA Vitrification Laboratory (LCV) to develop and optimize Laser Induced Breakdown Spectroscopy (LIBS) for nuclear waste streams analyses. The laboratory has full scale prototypes with the advantage of working on simulated inactive solutions of fission products. LIBS is an elemental chemical analysis technology that uses a short laser pulse to create a micro-plasma on the sample surface. This analytical technique offers many advantages compared to other techniques. It includes a sample preparation-free measurement and an extremely fast measurement time, from a few seconds to a few minutes. This paper presents the LIBS technique available in the laboratory. The first LIBS analyzes results of liquid samples from the off-gas treatment unit integrated on the full scale vitrification process are also presented and discussed. These complex solutions contain suspended particles and up to 30 chemical elements. A vision of an online LIBS analysis cell is also proposed with the development and associated research steps. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Machine Learning Approach for Aircraft Performance Model Parameter Estimation for Trajectory Prediction Applications

Inaccurate prediction of aircraft trajectory by ground-based decision support tools (DST) is a major concern in air traffic management (ATM). Aircraft trajectory prediction tools rely on a simplified point-mass aircraft performance model (APM) to make their predictions. Even though the performance coefficients and weight of an aircraft are a vital part of the APM’s predictions and accuracy, these coefficients are proprietary in nature and therefore, unavailable to DSTs. Current ATM research focuses on improving the estimate of some APM parameters by freezing all other coefficients. This simplified approach introduces unwanted sources of bias and negatively impacts the accuracy of the performance model. In this paper, we apply machine learning (ML) techniques for the simultaneous prediction of three key APM parameters (two drag coefficients and the initial aircraft weight). To accomplish this, we employ an ordinary differential equation (ODE) fitting approach to generate optimized APM parameter labels customized to each individual flight record. Subsequently, we train ML models to capture the relationship between the historical data and the optimized APM parameters. Two different ML model solutions are applied and APM coefficients are predicted for unseen flights. The results indicate that the ML models are able to capture the relationship between APM parameters and flight-related features with good accuracy.

trajectory prediction, machine learning, aircraft ↗

DOE OSTI2014

Optimizations of spin-exchange relaxation-free magnetometer based on potassium and rubidium hybrid optical pumping

The hybrid optical pumping atomic magnetometers have not realized its theoretical sensitivity, the optimization is critical for optimal performance. The optimizations proposed in this paper are suitable for hybrid optical pumping atomic magnetometer, which contains two alkali species. To optimize the parameters, the dynamic equations of spin evolution with two alkali species were solved, whose steady-state solution is used to optimize the parameters. The demand of the power of the pump beam is large for hybrid optical pumping. Moreover, the sensitivity of the hybrid optical pumping magnetometer increases with the increase of the power density of the pump beam. The density ratio between the two alkali species is especially important for hybrid optical pumping magnetometer. A simple expression for optimizing the density ratio is proposed in this paper, which can help to determine the mole faction of the alkali atoms in fabricating the hybrid cell before the cell is sealed. The spin-exchange rate between the two alkali species is proportional to the saturated density of the alkali vapor, which is highly dependent on the temperature of the cell. Consequently, the sensitivity of the hybrid optical pumping magnetometer is dependent on the temperature of the cell. We proposed the thermal optimization of the hybrid cell for a hybrid optical pumping magnetometer, which can improve the sensitivity especially when the power of the pump beam is low. With these optimizations, a sensitivity of approximately 5 fT/Hz{sup 1/2} is achieved with gradiometer arrangement.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Modelling of the effect of process parameters on tensile strength of friction stir welded aluminium alloy joints

Friction stir welding (FSW) process is a promising solid-state joining process with the potential to join low-melting point material, particularly, aluminium alloy. The most attractive reason for joining aluminium alloy with this process is the avoidance of the solidification defects formed by conventional fusion welding processes. In this article, an attempt has been made to develop an empirical relationship between FSW variables and tensile strength. Central composite rotatable design was used by considering four factor and five levels, which enables to quantify the direct and interactive effect of four numeric factors, that is, tool rotational speed, welding speed, axial force, and tapered pin diameter on the tensile strength. The developed relationship is useful for prediction of tensile strength in friction stir welded AA6082 aluminium alloy joints at 95% confidence level. It will also be helpful for selection of process variable to obtain desired strength of the joint. Furthermore, the optimized capabilities in design-expert software were used to numerically optimize the input parameters. At the optimal parameters, three experiments were conducted to compare the predicted value of tensile strength with the experimental value.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Blocking reduction of Landsat Thematic Mapper JPEG browse images using optimal PSNR estimated spectra adaptive postfiltering

Two representative sample images of Band 4 of the Landsat Thematic Mapper are compressed with the JPEG algorithm at 8:1, 16:1 and 24:1 Compression Ratios for experimental browsing purposes. We then apply the Optimal PSNR Estimated Spectra Adaptive Postfiltering (ESAP) algorithm to reduce the DCT blocking distortion. ESAP reduces the blocking distortion while preserving most of the image's edge information by adaptively postfiltering the decoded image using the block's spectral information already obtainable from each block's DCT coefficients. The algorithm iteratively applied a one dimensional log-sigmoid weighting function to the separable interpolated local block estimated spectra of the decoded image until it converges to the optimal PSNR with respect to the original using a 2-D steepest ascent search. Convergence is obtained in a few iterations for integer parameters. The optimal logsig parameters are transmitted to the decoder as a negligible byte of overhead data. A unique maxima is guaranteed due to the 2-D asymptotic exponential overshoot shape of the surface generated by the algorithm. ESAP is based on a DFT analysis of the DCT basis functions. It is implemented with pixel-by-pixel spatially adaptive separable FIR postfilters. PSNR objective improvements between 0.4 to 0.8 dB are shown together with their corresponding optimal PSNR adaptive postfiltered images.

Linares, Irving↗

DOE OSTI2021

Adaptive hyperparameter updating for training restricted Boltzmann machines on quantum annealers

Restricted Boltzmann Machines (RBMs) have been proposed for developing neural networks for a variety of unsupervised machine learning applications such as image recognition, drug discovery, and materials design. The Boltzmann probability distribution is used as a model to identify network parameters by optimizing the likelihood of predicting an output given hidden states trained on available data. Training such networks often requires sampling over a large probability space that must be approximated during gradient based optimization. Quantum annealing has been proposed as a means to search this space more efficiently which has been experimentally investigated on D-Wave hardware. D-Wave implementation requires selection of an effective inverse temperature or hyperparameter (β) within the Boltzmann distribution which can strongly influence optimization. Here, we show how this parameter can be estimated as a hyperparameter applied to D-Wave hardware during neural network training by maximizing the likelihood or minimizing the Shannon entropy. We find both methods improve training RBMs based upon D-Wave hardware experimental validation on an image recognition problem. Neural network image reconstruction errors are evaluated using Bayesian uncertainty analysis which illustrate more than an order magnitude lower image reconstruction error using the maximum likelihood over manually optimizing the hyperparameter. The maximum likelihood method is also shown to out-perform minimizing the Shannon entropy for image reconstruction.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1982

Optimal control of distributed parameter elastic systems

This paper presents an analytical solution to the Riccati equation for self-adjoint systems such as beams, plates, strings and membranes moving in space, and shows how the optimal control law can be implemented using the given solution. It is then shown that there always exists a self-adjoint operator describing the distribution of potential energy if the state space is appropriately augmented. A beam-like gravity-stabilized satellite moving in a circular orbit around the earth is used to illustrate the main results in this paper.

Juang, J.-N.↗

DOE OSTI2025

Efficient and Selective Chemical Transformations in Highly Charged and Confined Nanodroplets

The acceleration of chemical reaction rates and the increased product selectivity in microdroplets compared to that in bulk solutions has become a topic of increasing interest that has been extensively characterized by electrospray ionization mass spectrometry (ESI-MS). However, the sources of this acceleration and the detailed relationships between droplet properties and resulting reaction rate acceleration are still under debate. Moreover, droplet properties are governed by multiple interrelated experimental parameters, i.e., electrospray voltage, solution flow rate, etc., which makes it difficult and time-consuming to explore this diverse parameter space using traditional manual experimental or computational approaches. In this work, we developed an automated experimental platform integrating reactions in controlled charged microdroplet environments with ESI-MS characterization and sequential hybrid Bayesian modeling, as well as an optimal experimental design framework, to achieve multidimensional parameter optimization for higher reaction turnover rates, based on a model reaction of tetraethylenepentamine (TEPA) with carbon dioxide. With the current platform, we have achieved automated scans with a range of electrospray voltages and solution flow rates, and determined and optimized parameter settings to achieve increased reaction turnovers. We have also linked this platform to the underlying properties of droplets via a hybrid model incorporating physics, high-level theoretical calculations, and machine learning (ML) approaches. The autonomous platform is broadly applicable to a range of chemical reactions relevant to DOE’s mission in chemical separations, catalysis, and materials synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Improving convergence of the Matrix Power Control Algorithm for random vibration testing

Herein, this paper describes modifications to the Matrix Power Control Algorithm (MPCA) to improve convergence for Random Vibration Control (RVC) testing. In particular, this paper presents Multiple-Input Multiple-Output (MIMO) implementations of MPCA in simulation and experiment. An Euler–Bernoulli beam model was simulated with applied base excitations and the Box Assembly with Removable Component (BARC) was used in experiment to validate results. The Bayesian optimization package Dragonfly was used to optimize control parameters. Additionally, a moving-average was employed and optimized to improve the measured response feedback for MPCA, reduce the number of averages needed to be taken between control updates, and further improve convergence. The key results of this paper show that the performance of MPCA can be improved by tuning the control parameters and by applying an optimized moving-average. Furthermore, it is demonstrated that convergence can be achieved within 12 drive-frames, which greatly enhances vibration control capability.

42 ENGINEERING↗

DOE OSTI2017

A radioxenon detection system using CdZnTe, an array of SiPMs, and a plastic scintillator

This paper presents the design and characterization of a prototype compact beta–gamma radioxenon detection system that utilizes a coplanar CdZnTe crystal, an array of SiPMs, and a plastic scintillator. The detector is directly mounted on a custom PCB. The system provides the advantage of room-temperature operation, while being compact, low noise, and with simple readout electronics. Preliminary measurements using 137 Cs, 135 Xe, and 133/133m Xe were conducted to optimize various system parameters to achieve optimal resolution of key photopeaks. The purpose of this research was to explore the potential of these radiation detection elements for use in beta–gamma coincidence applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2018

A radioxenon detection system using PIPS and CZT

This paper introduces and describes the initial characterizations of a prototype beta gamma coincidence detection system that utilizes a PIPSBox and two coplanar CdZnTe detectors for atmospheric radioxenon identification and nuclear test ban treaty verification. Coincidences between four independent detecting bodies are identified in real time via a custom coincidence module implemented in a field-programmable gate array (FPGA). The system is compact, maintains simple readout electronics, and provides high resolution radiation detection at room temperature operation. Preliminary measurements using 137 Cs and 131m Xe were conducted to optimize various system parameters to achieve optimal energy resolution of key spectral features. The purpose of this research was to explore the utility of these materials and methods for radioxenon monitoring in the International Monitoring System (IMS).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Modeling Wavelength Dependent Mid-infrared (5.5–25 μm) Optical Constants of Silicate Glasses: A Genetic Algorithm Approach

Wavelength-dependent mid-infrared (400–1,800 cm -1 ; 5.56–25 μm) optical constants (real and imaginary indices of refraction; n and k) are determined using reflectance spectra at a spectral sampling of 4 cm -1 for several silicate glasses of varying SiO 2 wt% which include (a) basaltic volcanic glass from Kilauea, Hawaii, (b) synthetic andesite, (c) two synthetic dacites, (d) obsidian volcanic glass from Mount Lassen, California, (e) synthetic rhyodacite, and (f) rhyolitic volcanic glass from Mexico. Because glasses are optically isotropic, no specific orientation was required for spectral measurements, and polished glass samples were measured at random orientations using micro-FTIR spectrometer. Lorentz-Lorenz dispersion theory and Fresnel reflectance model for high symmetry materials were used to model the optical constants by optimizing oscillator parameters in modeled spectra to match laboratory spectra. A genetic algorithm (GA) approach automatically finds the natural oscillators and their parameters for each spectrum, and then uses these parameters in a non-linear least squares optimization routine. The study compared spectral parameters such as Christiansen feature, reststrahlen bands (RBs), and the peaks centered around 860–1,100 (peak 1) and 400–480 cm -1 (peak 2) of n and k to their respective SiO 2 wt% of the glasses. CF, RBs, peak 1 of n and k, and peak 2 of n shift to higher wavenumbers with increased SiO 2 wt%, whereas peak 2 of k shifts to lower wavenumbers with increased SiO 2 wt%. Derived optical constants of these glasses will improve quantitative abundance mapping of volcanic materials on the surfaces of silicate targets in the Solar System.

58 GEOSCIENCES↗

DOE OSTI2014

Arc plasma assisted rotating electrode process for preparation of metal pebbles

Spherical beryllium pebbles of size ranging from 0.2-2 mm are required as neutron multiplying material in solid Test Blanket Module (TBM) of International Thermonuclear Experimental Reactor (ITER). Rotating electrode process (REP) has been identified as a suitable technique for preparation of beryllium pebbles. In REP, arc plasma generated between non-consumable electrode (cathode) and rotating metal electrode (anode) plays a major role for continuous consumption of metal electrode and preparation of spherical metal pebbles. This paper focuses on description of the process, selection of sub-systems for development of REP experimental set up and optimization of arc parameters, such as, cathode geometry, arc current, arc voltage, arc gap and carrier gas flow rate for preparation of required size spherical metal pebbles. Other parameters which affect the pebbles sizes are rotational speed, metal electrode diameter and physical properties of the metal. As beryllium is toxic in nature its surrogate metals such as stainless steel (SS) and Titanium (Ti) were selected to evaluate the performance of the REP equipment. Several experiments were carried out using SS and Ti electrode and process parameters have been optimized for preparation of pebbles of different sizes. (author)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Melt-Pool Temperature and Size Measurement During Direct Laser Sintering

Additive manufacturing has demonstrated the ability to fabricate complex geometries and components not possible with conventional casting and machining. In many cases, industry has demonstrated the ability to fabricate complex geometries with improved efficiency and performance. However, qualification and certification of processes is challenging, leaving companies to focus on certification of material though design allowable based approaches. This significantly reduces the business case for additive manufacturing. Therefore, real time monitoring of the melt pool can be used to detect the development of flaws, such as porosity or un-sintered powder and aid in the certification process. Characteristics of the melt pool in the Direct Laser Sintering (DLS) process is also of great interest to modelers who are developing simulation models needed to improve and perfect the DLS process. Such models could provide a means to rapidly develop the optimum processing parameters for new alloy powders and optimize processing parameters for specific part geometries. Stratonics’ ThermaViz system will be integrated with the Renishaw DLS system in order to demonstrate its ability to measure melt pool size, shape and temperature. These results will be compared with data from an existing IR camera to determine the best approach for the determination of these critical parameters.

42 ENGINEERING↗

NASA NTRS1994

Optimization for minimum sensitivity to uncertain parameters

A procedure to design a structure for minimum sensitivity to uncertainties in problem parameters is described. The approach is to minimize directly the sensitivity derivatives of the optimum design with respect to fixed design parameters using a nested optimization procedure. The procedure is demonstrated for the design of a bimetallic beam for minimum weight with insensitivity to uncertainties in structural properties. The beam is modeled with finite elements based on two dimensional beam analysis. A sequential quadratic programming procedure used as the optimizer supplies the Lagrange multipliers that are used to calculate the optimum sensitivity derivatives. The method was perceived to be successful from comparisons of the optimization results with parametric studies.

Pritchard, Jocelyn I.↗

NASA NTRS2014

Evaluating LSM-Based Water Budgets Over a West African Basin Assisted with a River Routing Scheme

Within the framework of the African Monsoon Multidisciplinary Analysis (AMMA) Land Surface Model Intercomparison Project phase 2 (ALMIP-2), this study evaluates the water balance simulated by the Interactions between Soil, Biosphere, and Atmosphere (ISBA) over the upper Oum River basin, in Benin, using a mesoscale river routing scheme (RRS). The RRS is based on the nonlinear Muskingum Cunge method coupled with two linear reservoirs that simulate the time delay of both surface runoff and base flow that are produced by land surface models. On the basis of the evidence of a deep water-table recharge in that region,a reservoir representing the deep-water infiltration (DWI) is introduced. The hydrological processes of the basin are simulated for the 2005-08 AMMA field campaign period during which rainfall and stream flow data were intensively collected over the study area. Optimal RRS parameter sets were determined for three optimization experiments that were performed using daily stream flow at five gauges within the basin. Results demonstrate that the RRS simulates stream flow at all gauges with relative errors varying from -22% to 3% and Nash-Sutcliffe coefficients varying from 0.62 to 0.90. DWI varies from 24% to 67% of the base flow as a function of the sub-basin. The relatively simple reservoir DWI approach is quite robust, and further improvements would likely necessitate more complex solutions (e.g., considering seasonality and soil type in ISBA); thus, such modifications are recommended for future studies. Although the evaluation shows that the simulated stream flows are generally satisfactory, further field investigations are necessary to confirm some of the model assumptions.

Multidisciplinary↗