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At least 397 records · Page 22

Multiphysics Co-Optimization Design and Analysis of Double-Side Cooled Silicon Carbide-Based Power Module: Preprint

With the rapid growth of Electric Vehicles (EVs) and Hybrid Electric Vehicles (HEVs), much more rigorous design targets have been set for automotive power electronics, including high power density, high reliability, and low cost. Novel power module and inverter technologies based on wide bandgap (WEG) semiconductors have been developed to meet these design targets, while providing optimal power semiconductor operating temperature and promising thermomechanical performance. Compared with conventional cooling techniques which are normally applied only on one side of power module, double-side cooling approach is now believed to be the solution to enable high power density and low thermal resistance of WEG semiconductor-based power electronics. In this work, we develop a three-phase power module that is double-sided cooled using dielectric fluid jet impingement. In each phase, four silicon carbide (SiC) power semiconductors are bonded to copper busbars without electrical insulation layers. A finite element analysis (FEA) model is created for thermal and thermomechanical analysis. Based on FEA modeling results, we select particular dimensions for a parametric study to optimize thermal and mechanical performance. Using a multi-objective genetic algorithm (MOGA)-based optimization method, we have minimized the maximum junction temperature and thermal stresses within the power module. The multiphysics co-optimization approach has enabled an efficient design process of power modules with greatly reduced computational cost, as compared to conventional processes that rely on exhaustive numerical simulations and iterations.

ADVANCED PROPULSION SYSTEMS↗

Multicanonical sampling of the space of states of ℋ(2, n)-vector models

Problems of temperature behavior of specific heat are solved by the entropy simulation method for Ising models on a simple square lattice and a square spin ice (SSI) lattice with nearest neighbor interaction, models of hexagonal lattices with short-range (SR) dipole interaction, as well as with long-range (LR) dipole interaction and free boundary conditions, and models of spin quasilattices with finite interaction radius. It is established that systems of a finite number of Ising spins with LR dipole interaction can have unusual thermodynamic properties characterized by several specific-heat peaks in the absence of an external magnetic field. For a parallel multicanonical sampling method, optimal schemes are found empirically for partitioning the space of states into energy bands for Ising and SSI models, methods of concatenation and renormalization of histograms are discussed, and a flatness criterion of histograms is proposed. It is established that there is no phase transition in a model with nearest neighbor interaction on a hexagonal lattice, while the temperature behavior of specific heat exhibits singularity in the same model, in case of LR interaction. A spin quasilattice is found that exhibits a nonzero value of residual entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi-scale topology optimization of multi-material structures with controllable geometric complexity — Applications to heat transfer problems

This study presents a topology optimization method to design assemblies of periodic cellular materials with controllable geometric complexity. The framework is based on a novel multi-scale and multi-material design model in which the structure, the layout of the material subdomains, and their micro-structures are optimized concurrently. To allow a tight control over its geometrical complexity, the layout at the macro-scale is described by level-set fields, parameterized by geometric primitives. The micro-scale geometry is represented through a density approach. A nonlinear programming algorithm drives the optimization process using design sensitivities computed by the discrete adjoint method. The proposed design framework is studied with heat transfer problems. Practical design problems, such as a heat sink and a thermal storage unit with phase change are discussed. The macro-scale analysis model relies on a generalized transient diffusion equation. At the micro-scale, homogenization is used to compute equivalent material properties. The numerical examples in this study show that the optimized multi-scale multi-material layouts outperform the corresponding mono-scale structures while maintaining geometric simplicity at the macro-scale level.

42 ENGINEERING↗

X-ray FEL linear accelerator design via start-to-end global optimization

An X-ray Free Electron Laser (FEL) prefers using an electron beam with low emittance, small energy spread, and a high core current to generate coherent radiation through an undulator. In order to attain such a high brightness beam, the linear accelerator beam dynamics design generally involves separate photoinjector optimization and linac optimization. In this paper, we propose a new beam dynamics design strategy based on global optimization with fast start-to-end simulations from the photocathode to the end of the accelerator. The new start-to-end model significantly reduces the simulation time and makes the global optimization practical. The global optimization method avoids the need to choose a single solution based on bunch length at the injector exit for the linac optimization and helps find the solution with unfavorable bunch length at the injector exit but better phase space distribution that can result in better final electron beam phase space distribution at the entrance of the undulator. Here, using the start-to-end global optimization, we showed in an application example, with a 100 pC beam that good transverse emittance and over kilo-Ampere final core current can be attained using a photoinjector that consists of a VHF gun and boosting RF cavities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Novel Transactive Energy Control Mechanism for Collaborative Networked Microgrids

Collaboration of networked microgrids (NMGs) with diverse generation sources is a promising solution to smooth volatile generation output and enhance the utilization efficiency of renewable energies. In addition to centralized and decentralized collaboration mechanisms, transactive energy control (TEC) is an emerging and effective market-based control to enable energy transactions among distributed entities such as NMGs. However, existing studies on TEC suffer from several major weaknesses such as unconstrained/simplified model formulations and slow convergence rates. This paper proposes here a novel TEC mechanism to tackle these weaknesses. First, the centralized mechanism, de-centralized mechanism, and subgradient-based TEC mechanism to coordinate the operation of NMGs are briefly reviewed and modeled by a scenario-based stochastic optimization method. A new TEC mechanism is then proposed, consisting of a TEC framework, mathematical model, pricing rule, and algorithm. The optimality of the proposed TEC mathematical model and pricing rule is demonstrated. The effectiveness of the proposed TEC mechanism is verified in case studies where the NMGs operate in grid-connected, islanded, and congested modes. The advantages of the proposed TEC mechanism are also illustrated through comparisons with the centralized mechanism, decentralized mechanism, and subgradient-based TEC mechanism.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Position-specific carbon isotope analysis of serine by gas chromatography/Orbitrap mass spectrometry, and an application to plant metabolism

Position-specific 13 C/ 12 C ratios within amino acids remain largely unexplored in environmental samples due to methodological limitations. We hypothesized that natural-abundance isotope patterns in serine may serve as a proxy for plant metabolic fluxes including photorespiration. Here we describe an Orbitrap method optimized for the position-specific carbon isotope analysis of serine to test our hypothesis and discuss the generalizability of this method to other amino acids. Position-specific carbon isotope ratios of serine were measured using a Thermo Scientific™ Q Exactive™ GC Orbitrap™. Amino acids were hydrolyzed from Arabidopsis biomass, purified from potential matrix interferences, and derivatized alongside standards. Derivatized serine (N,O-bis(trifluoroacetyl)methyl ester) was isolated using gas chromatography, trapped in a reservoir, and purged into the electron ionization source over tens of minutes, producing fragment ions containing different combinations of atoms from the serine-derivative molecule. The 13 C/ 12 C ratios of fragments with monoisotopic masses of 110.0217, 138.0166, and 165.0037 Da were monitored in the mass analyzer and used to calculate position-specific δ 13 C values relative to a working standard. This methodology constrains position-specific δ 13 C values for nanomole amounts of serine isolated from chemically complex mixtures. The δ 13 C values of fragment ions of serine were characterized with ≤1‰ precisions, leading to propagated standard errors of 0.7–5‰ for each carbon position. Position-specific δ 13 C values differed by up to ca 28 ± 5‰ between serine molecules hydrolyzed from plants grown under contrasting pCO 2 , selected to promote different fluxes through photosynthesis and photorespiration. The method was validated using pure serine standards characterized offline. Here this study presents the first Orbitrap-based measurements of natural-abundance, position-specific carbon isotope variation in an amino acid isolated from a biological matrix. We present a method for the precise characterization of isotope ratios in serine and propose applications probing metabolism in plants. We discuss the potential for extending these approaches to other amino acids, paving the way for novel applications.

59 BASIC BIOLOGICAL SCIENCES↗

TRANSP-based optimization towards tokamak scenario development

An optimization approach that incorporates the predictive transport code TRANSP is proposed for tokamak scenario development. Optimization methods are often employed to develop open-loop control strategies to aid access to high performance tokamak scenarios. Generally, the optimization approaches use control-oriented models, i.e. models that are reduced in complexity and prediction accuracy as compared to physics-oriented transport codes such as TRANSP. In the presented approach, an optimization procedure using the TRANSP code to simulate the tokamak plasma is considered for improved predictive capabilities. As a test case, the neutral beam injection (NBI) power is optimized to develop a control strategy that maximizes the noninductive current fraction during the ramp-up phase for NSTX-U. Simulation studies towards the achievement of noninductive ramp-up in NSTX-U have already been carried out with the TRANSP code. The optimization-based approach presented in this work is used to maximize the noninductive current fraction during ramp-up in NSTX-U, demonstrating that the scenario development task can be automated. An additional test case considers optimization of the current ramp rate in DIII-D for obtaining a stationary plasma characterized by a flat loop voltage profile in the flattop phase.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A parallel variable population multi-objective optimizer for accelerator beam dynamics optimization

The simultaneous optimization of multiple objective functions is needed in many particle accelerator applications. In this paper, we present a parallel evolution based multi-objective optimizer that uses a variable population from generation to generation and an external storage to save good solutions. Two heuristic optimization methods, one uses the unified differential evolution and the other uses the real-coded genetic algorithm, are included in the optimizer to generate next generation candidate solutions, and are compared in the test examples. Finally, as an application, we applied this optimizer to the beam dynamics design optimization of a photoinjector and attained the optimal front solutions after 200 generations with the unified differential evolution offspring production scheme.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

The inevitable formation of passivating oxide films on the surface of the TiFe intermetallic compound limits its performance as a stationary hydrogen storage material. Extensive experimental efforts have been dedicated to the activation of TiFe, i.e. oxide layer removal prior to utilization for hydrogen storage. However, development of an efficient activation protocol necessitates a fundamental understanding of the composition and structure of the air-exposed surface and its interaction with hydrogen, which is currently absent. Therefore, in this study we explored the growth and nature of oxide films on the most exposed TiFe surface (110) in depth using static and dynamic first-principles methods. We identified the lowest energy structures for six oxygen coverages up to approximately 1.12 nm of thickness with a global optimization method and studied the temperature effects and structural evolution of the oxide phases in detail via ab initio molecular dynamics (AIMD). Based on structural similarity and coordination analysis, motifs for TiO 2 and TiFeO 3 as well as Ti(FeO 2 ) x (x = 2, 3 or 5) phases were identified. On evaluating the interaction of the oxidized surface with hydrogen, a minimal energy barrier of 0.172 eV was predicted for H 2 dissociation while H migration from the top of the oxidized surface to the bulk TiFe was limited by several high-lying energy barriers above 1.4 eV. Our mechanistic insights will prove themselves valuable for informed designs towards new activation methods of TiFe and related systems as hydrogen storage materials.

08 HYDROGEN↗

Economic Dispatch for Microgrid Containing Electric Vehicles via Probabilistic Modeling: Preprint

In this paper, an economic dispatch model with probabilistic modeling is developed for a microgrid. The electric power supply in a microgrid consists of conventional power plants and renewable energy power plants, such as wind and solar power plants. Because of the fluctuation in the output of solar and wind power plants, an empirical probabilistic model is developed to predict their hourly output. According to different characteristics of wind and solar power plants, the parameters for probabilistic distribution are further adjusted individually for both. On the other hand, with the growing trend in plug-in electric vehicles (PHEVs), an integrated microgrid system must also consider the impact of PHEVs. The charging loads from PHEVs as well as the discharging output via the vehicle-to-grid (V2G) method can greatly affect the economic dispatch for all of the micro energy sources in a microgrid. This paper presents an optimization method for economic dispatch in a microgrid considering conventional power plants, renewable power plants, and PHEVs. The simulation results reveal that PHEVs with V2G capability can be an indispensable supplement in a modern microgrid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Sub-millimeter resolution electrical conductivity images of brain tissues using magnetic resonance-based electrical impedance tomography

Recent magnetic resonance (MR)-based electrical impedance tomography (MREIT) of in vivo animal and human subjects enabled the imaging of electromagnetic properties, such as conductivity and permittivity, on tissue structure and function with a few millimeter pixel size. At those resolutions, the conductivity contrast might be sufficient to distinguish different tissue type for certain applications. Since the precise measurement of electrical conductivity under the tissue levels can provide alternative information in a wide range of biomedical applications, it is necessary to develop high-resolution MREIT technique to enhance its availability. In this study, we provide the experimental evaluation of sub-millimeter resolution conductivity imaging method using a 3T MR scanner combined with a multi-echo MR pulse sequence, multi-channel RF coil, and phase optimization method. From the phantom and animal imaging results, sub-millimeter resolution exhibited similar signal-to-noise ratio of MR magnitude and noise levels in magnetic flux density comparing to the existing millimeter resolution. The reconstructed conductivity images at sub-millimeter resolution can distinguish different brain tissues with a pixel size as small as 350 μm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

A Bayesian Approach for In-Situ Stress Prediction and Uncertainty Quantification for Subsurface Engineering

Many subsurface engineering applications require accurate knowledge of the in-situ state of stress for their safe design and operation. Existing methods to meet this need primarily include field measurements for estimating one or more of the principal stresses from a borehole, or optimization methods for constructing a 3D geomechanical model in terms of geophysical measurements. These methods, however, often contain considerable uncertainty in estimating the state of stress. Here, in this paper, we build on a Bayesian approach to quantify uncertainty in stress estimations for subsurface engineering applications. This approach can provide an estimate of the 3D distribution of stress throughout the volume of interest and provide an estimate of the uncertainty arising from the stress measurement, the rheology parameters, and a paucity of measurements. The value of this approach is demonstrated using stress measurements from the In Salah carbon storage site, which was one of the world’s first industrial carbon capture and storage projects. This demonstration shows the application of this Bayesian approach for estimating the initial state of stress for In Salah and quantifying the uncertainty in the estimated stress. Also, an assessment of a maximum injection pressure to prevent geomechanical risks from CO 2 injection pressures is provided in terms of the probability distribution of the minimum principal stress quantified by the approach. With the In Salah case study, this paper demonstrates that using the Bayesian approach can provide additional insights for site explorations and/or project operations to make informed-site decisions for subsurface engineering applications.

58 GEOSCIENCES↗

TRANSP-based Optimization Towards Tokamak Scenario Development

An optimization approach that incorporates the predictive transport code TRANSP is proposed for tokamak scenario development. Optimization methods are often employed to develop open-loop control strategies to aid access to high performance tokamak scenarios. In general, the optimization approaches use control-oriented models, i.e. models that are reduced in complexity and prediction accuracy as compared to physics-oriented transport codes such as TRANSP. In the presented approach, an optimization procedure using the TRANSP code to simulate the tokamak plasma is considered for improved predictive capabilities. As a test case, the neutral beam injection (NBI) power is optimized to develop a control strategy that maximizes the non-inductive current fraction during the ramp-up phase for NSTX-U. Simulation studies towards the achievement of non-inductive ramp up in NSTX-U have already been carried out with the TRANSP code. The optimization-based approach proposed in this work is used to maximize the non-inductive current fraction during ramp-up in NSTX-U, demonstrating that the scenario development task can be automated. An additional test case considers optimization of the current ramp rate in DIII-D for obtaining a stationary plasma characterized bya flat loop voltage profile in the flattop phase.

DIII-D↗

WE-AB-204-11: Development of a Nuclear Medicine Dosimetry Module for the GPU-Based Monte Carlo Code ARCHER

Purpose: To develop a nuclear medicine dosimetry module for the GPU-based Monte Carlo code ARCHER. Methods: We have developed a nuclear medicine dosimetry module for the fast Monte Carlo code ARCHER. The coupled electron-photon Monte Carlo transport kernel included in ARCHER is built upon the Dose Planning Method code (DPM). The developed module manages the radioactive decay simulation by consecutively tracking several types of radiation on a per disintegration basis using the statistical sampling method. Optimization techniques such as persistent threads and prefetching are studied and implemented. The developed module is verified against the VIDA code, which is based on Geant4 toolkit and has previously been verified against OLINDA/EXM. A voxelized geometry is used in the preliminary test: a sphere made of ICRP soft tissue is surrounded by a box filled with water. Uniform activity distribution of I-131 is assumed in the sphere. Results: The self-absorption dose factors (mGy/MBqs) of the sphere with varying diameters are calculated by ARCHER and VIDA respectively. ARCHER’s result is in agreement with VIDA’s that are obtained from a previous publication. VIDA takes hours of CPU time to finish the computation, while it takes ARCHER 4.31 seconds for the 12.4-cm uniform activity sphere case. For a fairer CPU-GPU comparison, more effort will be made to eliminate the algorithmic differences. Conclusion: The coupled electron-photon Monte Carlo code ARCHER has been extended to radioactive decay simulation for nuclear medicine dosimetry. The developed code exhibits good performance in our preliminary test. The GPU-based Monte Carlo code is developed with grant support from the National Institute of Biomedical Imaging and Bioengineering through an R01 grant (R01EB015478)

60 APPLIED LIFE SCIENCES↗

Stan : A Probabilistic Programming Language

Stan is a probabilistic programming language for specifying statistical models. A Stan program imperatively defines a log probability function over parameters conditioned on specified data and constants. As of version 2.14.0, Stan provides full Bayesian inference for continuous-variable models through Markov chain Monte Carlo methods such as the No-U-Turn sampler, an adaptive form of Hamiltonian Monte Carlo sampling. Penalized maximum likelihood estimates are calculated using optimization methods such as the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm. Stan is also a platform for computing log densities and their gradients and Hessians, which can be used in alternative algorithms such as variational Bayes, expectation propagation, and marginal inference using approximate integration. To this end, Stan is set up so that the densities, gradients, and Hessians, along with intermediate quantities of the algorithm such as acceptance probabilities, are easily accessible. Stan can also be called from the command line using the cmdstan package, through R using the rstan package, and through Python using the pystan package. All three interfaces support sampling and optimization-based inference with diagnostics and posterior analysis. rstan and pystan also provide access to log probabilities, gradients, Hessians, parameter transforms, and specialized plotting.

97 MATHEMATICS AND COMPUTING↗

Investigating key cell types and molecules dynamics in PyMT mice model of breast cancer through a mathematical model

The most common kind of cancer among women is breast cancer. Understanding the tumor microenvironment and the interactions between individual cells and cytokines assists us in arriving at more effective treatments. Here, we develop a data-driven mathematical model to investigate the dynamics of key cell types and cytokines involved in breast cancer development. We use time-course gene expression profiles of a mouse model to estimate the relative abundance of cells and cytokines. We then employ a least-squares optimization method to evaluate the model’s parameters based on the mice data. The resulting dynamics of the cells and cytokines obtained from the optimal set of parameters exhibit a decent agreement between the data and predictions. We perform a sensitivity analysis to identify the crucial parameters of the model and then perform a local bifurcation on them. The results reveal a strong connection between adipocytes, IL6, and the cancer population, suggesting them as potential targets for therapies.

59 BASIC BIOLOGICAL SCIENCES↗

Route-Optimized Energy Management of Connected and Automated Multi-Mode Plug-In Hybrid Electric Vehicle Using Dynamic Programming

This paper presents a methodology to optimize the blending of charge-depleting (CD) and charge-sustaining (CS) modes in a multi-mode plug-in hybrid electric vehicle (PHEV) that reduces overall energy consumption when the selected route cannot be completely driven in all-electric mode. The PHEV used in this investigation is the second-generation Chevrolet Volt and as many as four instrumented vehicles were utilized simultaneously on road to acquire validation data. The optimization method used is dynamic programming (DP) paired with a reduced-order powertrain model to enable onboard embedded controller compatibility and computational efficiency in optimally blending CD, CS modes over the entire drive route. The objective of the optimizer is to enable future Connected and Automated Vehicles (CAVs) to best utilize onboard energy for minimum overall energy consumption based on speed and elevation profile information from Intelligent Transportation Systems (ITS), Internet of Things (IoT), High-definition Mapping, and onboard sensing technologies. Emphasis is placed on runtime minimization to quickly react and plan an optimal mode scheme in highly dynamic road conditions with minimal computational resources. On-road performance of the optimizer paired with automated CD and CS mode selection is evaluated on a fleet of four instrumented Chevrolet Volts in a variety of driving scenarios. Here, the results indicate variable energy savings depending on the drive route and initial battery SOC with potential ranging between 2 to 12% and less than 7 seconds initial optimization for a 24-mile drive cycle.

33 ADVANCED PROPULSION SYSTEMS↗