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At least 541 records · Page 30

Context-aware learning of hierarchies of low-fidelity models for multi-fidelity uncertainty quantification

Multi-fidelity Monte Carlo methods leverage low-fidelity and surrogate models for variance reduction to make tractable uncertainty quantification even when numerically simulating the physical systems of interest with high-fidelity models is computationally expensive. This work proposes a context-aware multi-fidelity Monte Carlo method that optimally balances the costs of training low-fidelity models with the costs of Monte Carlo sampling. It generalizes the previously developed context-aware bi-fidelity Monte Carlo method to hierarchies of multiple models and to more general types of low-fidelity models. When training low-fidelity models, the proposed approach takes into account the context in which the learned low-fidelity models will be used, namely for variance reduction in Monte Carlo estimation, which allows it to find optimal trade-offs between training and sampling to minimize upper bounds of the mean-squared errors of the estimators for given computational budgets. This is in stark contrast to traditional surrogate modeling and model reduction techniques that construct low-fidelity models with the primary goal of approximating well the high-fidelity model outputs and typically ignore the context in which the learned models will be used in upstream tasks. Further, the proposed context-aware multi-fidelity Monte Carlo method applies to hierarchies of a wide range of types of low-fidelity models such as sparse-grid and deep-network models. Numerical experiments with the gyrokinetic simulation code Gene show speedups of up to two orders of magnitude compared to standard estimators when quantifying uncertainties in small-scale fluctuations in confined plasma in fusion reactors. This corresponds to a runtime reduction from 72 days to four hours on one node of the Lonestar6 supercomputer at the Texas Advanced Computing Center.

42 ENGINEERING↗

Personalized and uncertainty-aware coronary hemodynamics simulations: From Bayesian estimation to improved multi-fidelity uncertainty quantification

Non-invasive simulations of coronary hemodynamics have improved clinical risk stratification and treatment outcomes for coronary artery disease, compared to relying on anatomical imaging alone. However, simulations typically use empirical approaches to distribute total coronary flow amongst the arteries in the coronary tree, which ignores patient variability, the presence of disease, and other clinical factors. Further, uncertainty in the clinical data often remains unaccounted for in the modeling pipeline. We present an end-to-end uncertainty-aware pipeline to (1) personalize coronary flow simulations by incorporating vessel-specific coronary flows as well as cardiac function; and (2) predict clinical and biomechanical quantities of interest with improved precision, while accounting for uncertainty in the clinical data. We assimilate patient-specific measurements of myocardial blood flow from clinical CT myocardial perfusion imaging to estimate branch-specific coronary artery flows. Simulated noise in the clinical data is used to estimate the joint posterior distributions of the model parameters using adaptive Markov Chain Monte Carlo sampling. Additionally, the posterior predictive distribution for the relevant quantities of interest is determined using a new approach combining multi-fidelity Monte Carlo estimation with non-linear, data-driven dimensionality reduction. This leads to improved correlations between high- and low-fidelity model outputs. Our framework accurately recapitulates clinically measured cardiac function as well as branch-specific coronary flows under measurement noise uncertainty. We observe substantial reductions in confidence intervals for estimated quantities of interest compared to single-fidelity Monte Carlo estimation and state-of-the-art multi-fidelity Monte Carlo methods. This holds especially true for quantities of interest that showed limited correlation between the low- and high-fidelity model predictions. In addition, the proposed multi-fidelity Monte Carlo estimators are significantly cheaper to compute than traditional estimators, under a specified confidence level or variance. The proposed pipeline for personalized and uncertainty-aware predictions of coronary hemodynamics is based on routine clinical measurements and recently developed techniques for CT myocardial perfusion imaging. The proposed pipeline offers significant improvements in precision and reduction in computational cost.

Bayesian parameter estimation↗

Optimal sensor network design for multi-scale, time-varying differential algebraic equation systems: Application to an entrained-flow gasifier refractory brick

An algorithm for optimal sensor network design for multi-scale, time-varying differential algebraic equation systems with non-separable dynamics is presented. As the process is time-varying, an integral normalized posterior error covariance of a multi-scale filter is minimized to obtain the optimal sensor locations. For reducing the computational cost, an adaptive sampling rate approach is considered for the slowly-varying variables. The algorithm is applied to a smart refractory brick with embedded sensors as part of an entrained-flow gasifier. Thermistors and interdigital capacitors are considered as candidate measurement technologies for estimating temperature and slag penetration profile along the gasifier wall. Finally, when the optimal set of sensors obtained from the algorithm is used for estimating temperature and slag penetration profiles in a multi-scale Kalman filter framework, satisfactory estimates are obtained despite high measurement noise and model mismatch.

42 ENGINEERING↗

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

Predictive Molecular Dynamics simulations of thermal transport require forcefields that can simultaneously reproduce several structural, thermodynamic and vibrational properties of materials like lattice constants, phonon density of states, and specific heat. This requires a multi-objective optimization approach for forcefield parameterization. Existing methodologies for forcefield parameterization use ad-hoc and empirical weighting schemes to convert this into a single-objective optimization problem. Here, we provide and describe software to perform multi-objective optimization of Stillinger–Weber forcefields (SWFF) for two-dimensional layered materials using the recently developed 3rd generation non-dominated sorting genetic algorithm (NSGA-III). NSGA-III converges to the set of optimal forcefields lying on the Pareto front in the multi-dimensional objective space. This set of forcefields is used for uncertainty quantification of computed thermal conductivity due to variability in the forcefield parameters. We demonstrate this new optimization scheme by constructing a SWFF for a representative two-dimensional material, 2H-MoSe 2 and quantifying the uncertainty in their computed thermal conductivity.

97 MATHEMATICS AND COMPUTING↗

Data-driven, multi-moment fluid modeling of Landau damping

Deriving governing equations of complex physical systems based on first principles can be quite challenging when there are certain unknown terms and hidden physical mechanisms in the systems. In this work, we apply a deep learning architecture to learn fluid partial differential equations (PDEs) of a plasma system based on the data acquired from a fully kinetic model. Here, the learned multi-moment fluid PDEs are demonstrated to incorporate kinetic effect such as Landau damping. Based on the learned fluid closure, the data-driven, multi-moment fluid modeling can well reproduce all the physical quantities derived from the fully kinetic model. The calculated damping rate of Landau damping is consistent with both the fully kinetic simulation and the linear theory. The data-driven fluid modeling of PDEs for complex physical systems may be applied to improve the fluid closure and reduce the computational cost of multi-scale modeling of global systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi-agent voltage control in distribution systems using GAN-DRL-based approach

Active distribution grids can experience voltage fluctuations and violations due to the high penetration of variable distributed energy resources (DERs). These problems might occur because of the uncertain and variable generation natures of these resources, especially solar photovoltaic resources, during panel shadowing scenarios. Volt-VAR control (VVC) is an efficient method that controls the reactive power set-points of the inverters to regulate the voltage of distribution grids. Although several VVC approaches have been proposed recently, the performance of these approaches degrades significantly if behind-the-meter solar generation data are unobservable/missing. Therefore, it is necessary to impute missing/unobservable PV data accurately to be utilized in VVC approaches. Further, this paper proposes a model-free, data-driven, centrally trained, and decentrally executed multi-agent deep reinforcement learning-based VVC architecture to regulate the voltage of distribution networks. A generative adversarial network (GAN) is incorporated to impute the unobservable PV data accurately, which improves the performance of the proposed control architecture. The proposed multi-agent-soft-actor–critic algorithm (MASAC)-based VVC technique utilizes the actual PV dataset as well as the imputed dataset from the GAN framework to learn the optimal coordinated control policy for controlling the optimal reactive power set-points of PV inverters. The effectiveness of the proposed approach is analyzed on a modified IEEE 34-bus test case with added PV inverters. The results are compared and analyzed with a base case model with no VVC and VVC with a local droop control approach, genetic algorithm optimization, and a centralized soft actor–critic-based approach. Moreover, the performance of the proposed approach is compared with that of a multi-agent VVC framework without using the PV generation data and load information as the system state. The results illustrate that the proposed method with more state input improves the voltage profile and reduces the power loss of the network across various loading and PV generation scenarios.

14 SOLAR ENERGY↗

Development and application of a machine learning based multi-objective optimization workflow for CO 2 -EOR projects

Carbon dioxide-Enhanced Oil Recovery (CO 2 -EOR) is known as one of techniques for hydrocarbon production improvement as wells as an important candidate to reduce greenhouse gas emissions. Thus, an ideal development strategy for a CO 2 -EOR project would consider multiple objectives including to maximize oil recovery, CO 2 storage volume and project economic outcomes. This work proposes a robust computational framework that couples artificial neural network (ANN) and multi-objective optimizers to optimize the aforementioned objectives in CO 2 -EOR processes simultaneously. Expert ANN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. The robustness of the development optimization protocol is confirmed via a synthetic injection-pattern-base case study. Afterward a field implementation to Morrow-B formation to optimize the tertiary recovery stage of the field development is discussed. This work compares the optimum solution found using an aggregate objective function and the solution repository (Pareto front) generated by the multi-objective optimization process. The comparison indicates the existence of potential multi-solutions satisfying certain criteria in a CO 2 -EOR project designing, which cannot be found using traditional weighted sum method. The optimization results provide significant insight into the decision-making process of CO 2 -EOR project when multiple objective functions are considered.

02 PETROLEUM↗

Multi-Ion Complexes and Competition from Bulky BArF – Anions for Chloride Binding in Ion Pairing Conditions

Cationic charges have long been used to enhance anion binding. Embedding charge introduces strong ion pairing for target anions but also for off-target ions, ultimately generating a mixture of multi-ion species that are hard to identify and quantify. While many sidestep this problem using polar solvents and weakly coordinating ions, these approaches exclude a substantial cross-section of conditions found in applications spanning recognition, assembly, separations, templation, and catalysis. To confront this complexity, we study the binding of an anion to a cationic receptor featuring low shape complementarity in a low-polarity solvent to maximize ionic interactions. We prepared the receptor as a salt of the weakly coordinating tetrakis­[3,5-bis­(trifluoromethyl)­phenyl]­borate (BArF – ) anion and studied the binding of small chloride (Cl – ) and medium-sized iodide (I – ) anions. Surprisingly, the use of the bulky BArF – anion does not suppress ion pairing interactions, with 65% of the receptor being paired at 0.5 mM in dichloromethane. We observe multi-ion receptor-Cl – complexes (2:1, 1:1, 1:2), reinforcing the complexity that emerges when working in low-polarity media. Here, we reveal the dependence of affinity on anion charge density and size and that bulky BArF – counteranions compete for chloride binding. These studies reveal the noninnocence of BArF – anions and strategies to quantify multi-ion species.

Ion pairing↗

Remote Sensing Improves Multi‐Hazard Flooding and Extreme Heat Detection by Fivefold Over Current Estimates

The co‐occurrence of multiple hazards is of growing concern globally as the frequency and magnitude of extreme climate events increases. Despite studies examining the spatial distribution of such events, there has been little work in examining if all relevant life threatening and damaging hazards are captured in existing hazard databases and by common hazard metrics. For example, local/regional flash flooding events are seldom captured by optical satellite instruments and are subsequently excluded from global hazard databases. Similarly, the heat hazard definitions most frequently used in multi‐hazard studies inherently fail to capture events that are life‐threatening but climatologically within an expected range. Our goal is to determine the potential for increasing multi‐hazard event detection capabilities by inferring additional hazard footprints from widely accessible satellite data. We use daily precipitation and temperature satellite data to develop an open‐source framework that infers additional hazard footprints that are not included in traditional methods. With the state of Texas as our study area, we detected 2.5 times as many flood hazards, equivalent to $320 million in property and crop damages. Furthermore, our expanded heat hazard definition increases the impacted area by 56.6%, equivalent to 91.5 million km 2 over an 18 year period. Increasing hazard detection capabilities and expanding existing definitions of hazards using daily satellite data increases the temporal and spatial resolutions at which multi‐hazard events are detected. Having more complete data sets of all relevant hazard extents improves our ability to track global trends and more accurately determine the magnitude of hazard exposure inequities.

equity↗

Development of an operando characterization stage for multi-modal synchrotron x-ray experiments

It is widely accepted that micro- and nanoscale inhomogeneities govern the performance of many thin-film solar cell absorbers. These inhomogeneities yield material properties (e.g., composition, structure, and charge collection) that are challenging to correlate across length scales and measurement modalities. The challenge is compounded if a correlation is sought during device operation or in conditions that mimic aging under particular stressors (e.g., heat and electrical bias). Correlative approaches, particularly those based on synchrotron x-ray sources, are powerful since they can access several material properties in different modes (e.g., fluorescence, diffraction, and absorption) with minimal sample preparation. Small-scale laboratory x-ray instruments have begun to offer multi-modality but are typically limited by low x-ray photon flux, low spatial resolution, or specific sample sizes. To overcome these limitations, a characterization stage was developed to enable multi-scale, multi-modal operando measurements of industrially relevant photovoltaic devices. The stage offers compatibility across synchrotron x-ray facilities, enabling correlation between nanoscale x-ray fluorescence microscopy, microscale x-ray diffraction microscopy, and x-ray beam induced current microscopy, among others. Furthermore, the stage can accommodate device sizes up to 25 × 25 mm 2 , offering access to multiple regions of interest and increasing the statistical significance of correlated properties. The stage materials can sustain humid and non-oxidizing atmospheres, and temperature ranges encountered by photovoltaic devices in operational environments (e.g., from 25 to 100 °C). As a case study, we discuss the functionality of the stage by studying Se-alloyed CdTe photovoltaic devices aged in the stage between 25 and 100 °C.

14 SOLAR ENERGY↗

Monotonic multi-state quantum f -divergences

We use the Tomita–Takesaki modular theory and the Kubo–Ando operator mean to write down a large class of multi-state quantum f-divergences and prove that they satisfy the data processing inequality. For two states, this class includes the (α, z)-Rényi divergences, the f-divergences of Petz, and the Rényi Belavkin-Staszewski relative entropy as special cases. The method used is the interpolation theory of non-commutative Lωp spaces, and the result applies to general von Neumann algebras, including the local algebra of quantum field theory. We conjecture that these multi-state Rényi divergences have operational interpretations in terms of the optimal error probabilities in asymmetric multi-state quantum state discrimination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multi-Modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation

As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. Here, we demonstrate improved prediction accuracy and uncertainty quantification compared to unimodal surrogate models for both scalar and time series data.

97 MATHEMATICS AND COMPUTING↗

Multi-physics modeling of tungsten collector probe samples during the WEST C4 He campaign

Abstract We describe the results of a multi-scale, multi-physics modeling assessment of SOLPS-ITER, hPIC2, RustBCA and Xolotl, in which five single-crystal tungsten (W) samples were placed in a reciprocating collector probe and exposed to helium (He) plasma in the WEST fusion device. In our models, we considered a pure (100 %) He plasma, as well as one with oxygen (O) present (95% He 5% O) corresponding to the impurity concentration estimated during the C4 He campaign in WEST. Our SOLPS simulations approximately match experimental reciprocating Langmuir probe plasma measurements of plasma density and temperature. Using these plasma parameters as input, hPIC2 and RustBCA predict that the presence of oxygen impurities lead to a 15%–20% decrease in ion and heat fluxes to the surface, and an order of magnitude higher sputtering yields (compared with a pure He plasma). Xolotl predictions for the response of tungsten to plasma surface interactions (PSIs) agree with experimental LAMS analysis, and indicate large near-surface He concentrations, which quickly decay with depth. Our model also shows an increasing role of erosion—in removing the near-surface He—with time. Overall, slightly higher retention is predicted for tungsten exposed to a pure He plasma, with the largest differences in the near-surface gas content caused by the large oxygen-induced erosion. This highlights the important role that impurities play in PSI. Therefore, future work will focus on providing a fully self-consistent description of oxygen (and oxides, etc.) in our models, through multi-species implementation in GITR and inclusion of oxygen and tungsten oxide formation in Xolotl.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Direct ink write multi-material printing of PDMS-BTO composites with MWCNT electrodes for flexible force sensors

Here, with recent advances of additive manufacturing technology, direct ink write (DIW) printing has allowed to incorporate multi-material printing of various materials with freedom of design and complex geometric shapes to complete functional sensors in a one-step fabrication. This paper introduces the use of DIW 3D printing of polydimethylsiloxane (PDMS) with barium titanate (BTO) filler as stretchable composites with tunable piezoelectric properties that can be used for force sensors applications. To improve the bonding between stretchable piezoelectric composites and electrodes, multi-walled carbon nanotubes was included in the fabrication of electrodes at a fixed ratio of 11 wt. %. The alignment of the BTO dipoles was achieved through corona poling method, which applies an electric charge on the surface layer of the functional material, aligning the dipoles in the desired direction and thus gaining the piezoelectricity. Different BTO mixing ratios (10–50 wt. %) were evaluated in order to obtain tunable piezoelectric properties and compare the sensitivity with respect their elastic properties. Tensile testing and piezoelectric testing were carried out to characterize mechanical and piezoelectric properties. Results showed that fabricated PDMS with 50 wt. % BTO gave the highest piezoelectric coefficient (d 33 ) of 11.5 pC N -1 and with an output voltage of 385 mV under compression loading of >200 lbF. This demonstrates feasibility of using multi-material DIW printing to fabricate piezoelectric force sensors with integrated electrodes in one-step without compromising the flexibility of the material.

36 MATERIALS SCIENCE↗

Comprehensive Characterization of Multi-Phase Sulfurized Polyacrylonitrile Cathodes for Lithium-Sulfur Batteries

Sulfurized polyacrylonitrile (SPAN) is considered one of the most promising cathode materials to overcome the operational challenges that plague lithium-sulfur (Li-S) batteries. However, material properties and electrochemical performance implications of SPAN prepared under different synthesis conditions are not yet fully investigated. In this study, we show the impacts of different synthesis conditions on the formation of sulfur to PAN bonds and redox reaction mechanisms of multi-phase SPAN via comprehensive material and electrochemical characterizations. In-situ Raman analysis was first applied to study the multi-phase SPAN-based Li-S cells. We found that both elemental sulfur and chemically bonded sulfur are present under the synthesis condition of 300 degree C/3 h along with unreacted PAN. The incompletely sulfurized, multi-phase SPAN exhibited an unusually rapid capacity degradation in the resultant Li-S cells, which is attributed to polysulfide formation and continuously growing interfacial impedance in the Li-S cells. On the other hand, SPAN samples prepared under the synthesis condition of 350 degree C/3 h are found completely sulfurized with chemically bonded sulfur to the PAN backbone without the presence of free elemental sulfur. Complete sulfurization of SPAN led to exceptionally stable cycle performance due to excellent reversible redox processes of chemically bonded sulfur with Li+ in the Li-S cells.

DIRECT ENERGY CONVERSION,ENERGY STORAGE↗

HMX detonation calculation using multi-reaction chain

Detonation of HMX has been simulated using a multi-reaction chain and species equation-of-states. A reacting flow code capable of handling arbitrary number of reactions and species has been used. Computational results are compared to the results produced by a pressure-based single reaction model (AJEX) and a temperature-based single-reaction model. Results show that the multi-reaction approach is capable of producing detonation calculations comparable to the AJEX model calculations, demonstrating that the multi-reaction approach possesses the properties required for the detonation modeling, a prerequisite of deflagration-to-detonation transition modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Gas Sensors for Enhanced Reliability of SOFC Operation

GE Research, in partnership with SUNY Polytechnic Institute (SUNY Poly), designed, built, and tested gas sensors for in situ monitoring of H 2 and CO anode tail gases produced with on-site steam reforming in solid oxide fuel cell (SOFC) systems. The knowledge of the H 2 /CO ratio of these anode tail gases should allow accurate determination and control of the efficiency of the reforming process in the SOFC system and should deliver a lower operating cost for SOFC customers. The project objectives were to achieve multi-gas monitoring capability with a single multivariable sensor, and to sustain this performance in the presence of gaseous interferences and a potential poison for the sensor. The duration of the project was 24 months with the project structure that included three technical tasks such as (1) development of design rules of photonic nanostructures for H 2 and CO gas detection, (2) laboratory validation of photonic nanostructures for selective H 2 and CO gas detection, and (3) validation of photonic nanostructures for initial stability and poison-resistance against H 2 S. To build multivariable sensors for selective H 2 and CO gas detection in the presence of interferences, we expanded our earlier knowledge of multi-gas sensors into new fabrication and functionalization methodologies as well as into new methodologies for the spectral data analysis of multi-gas responses. We have advanced our design rules of the three-dimensional (3D) photonic nanostructures that allowed detection of H 2 and CO at high temperatures as individual gases and as their mixtures and rejection of interferences such as CO 2 , H 2 O, CH 4 , and other hydrocarbons for SOFC applications. Our advanced design rules should be attractive for building the new generation of cost-effective industrial sensors. Stability and poison resistance of our 3D photonic nanostructures was tested in the laboratory conditions. While initially we utilized conventional machine learning data analysis tools, we have found that they were unable to correct for the sensor drift. Thus, we have implemented new methods of machine learning for the analysis of our spectral data. These learnings pave the way to move the future studies into advanced testing of effects of interferences, aging and field tests. In future, our work will continue to advance our sensing designs to operate in conditions with known and unknown interferences by implementing nanostructures with enhanced spectral diversity of responses to gaseous species of interest and interferences. Our systematic reduction of technical risks in this completed project and in future studies will ensure transition of this sensing technology to commercialization.

03 NATURAL GAS↗

8-Plate Multi-Resonant Coupling Using a Class-E 2 Power Converter for Misalignments in Capacitive Wireless Power Transfer

Misalignment is a common issue in wireless power transfer systems. It shifts the resonant frequency away from the operating frequency that affects the power flow and efficiency from the charging station to the load. This work proposes a novel capacitive wireless power transfer (CPT) using an 8-plate multi-resonant capacitive coupling to minimize the effect of misalignments. A single-active switch class-E 2 power converter is utilized to achieve multi-resonance through the selection of different resonant inductors. Simulations show a widening of the resonant frequency band which offers better performance than a regular 4-plate capacitive coupling for misalignments. The hardware results of the 8-plate multi-resonant coupling show an efficiency of 88.5% for the 20.8 W test, which is 18.3% higher than that of the regular 4-plate coupling. Because of the wider resonant frequency band {455–485 kHz}, compared with the regular 4-plate coupling, the proposed design minimized the output voltage drop by 15% for a 10% misalignment. Even for large misalignments, the 8-plate performance improved by 40% compared with the 4-plate coupling.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗