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At least 739 records · Page 41

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↗

Research and applications in aeroservoelasticity at the NASA Langley Research Center

A review of analytical methods used to analyze flexible vehicles with active controls is presented. Methods used to approximate and correct unsteady aerodynamic forces used in the analysis are discussed. Recent advances in the application of optimal methods to digital control law synthesis are presented. The use of active controls in an integrated design process is also discussed. Finally, the results of recent wind-tunnel studies aimed at demonstrating active control concepts and validating the analytical methods are presented.

Abel, Irving↗

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↗

Time optimal paths and acceleration lines of robotic manipulators

The concept of acceleration lines and their correlation with time-optimal paths of robotic manipulators is presented. The acceleration lines represent the directions of maximum tip acceleration from a point in the manipulator work-space, starting at a zero velocity. These lines can suggest the number and shapes of time-optimal paths for a class of manipulators. It is shown that nonsingular time-optimal paths are tangent to one of the acceleration lines near the end-points. A procedure for obtaining near-optimal paths, utilizing the acceleration lines, is developed. These paths are obtained by connecting the end-points with B splines tangent to the acceleration lines. The near-minimum paths are shown to yield better traveling times than the straight-line path between the same end-points. The near-minimum paths can be used as initial conditions in existing optimization methods to speed-up convergence and computation time. This method can be used for online robot path planning and for interactive designs of robotic-cell layouts. Examples of time-optimal paths of a two-link manipulator, obtained by other optimization procedures and their acceleration lines, are shown.

Shiller, Zvi↗

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↗

Dynamic Optimization

We distinguish static and dynamic optimization of programs: whereas static optimization modifies a program before runtime and is based only on its syntactical structure, dynamic optimization is based on the statistical properties of the input source and examples of program execution. Explanation-based generalization is a commonly used dynamic optimization method, but its effectiveness as a speedup-learning method is limited, in part because it fails to separate the learning process from the program transformation process. This paper describes a dynamic optimization technique called a learn-optimize cycle that first uses a learning element to uncover predictable patterns in the program execution and then uses an optimization algorithm to map these patterns into beneficial transformations. The technique has been used successfully for dynamic optimization of pure Prolog.

Laird, Philip↗

Determining Optimal Asset Location for Rapid and Efficient Wildfire Suppression: A Simulation-Based Approach

The impact of wildfire incidents has been growing in recent years, posing a serious threat to communities at the urban-wildland interface. To address this problem, there have been growing calls to use UAVs to increase the capacity of responsible agencies to quickly and effectively suppress fires and to reduce risks associated with firefighting. One of the opportunities associated with UAVs is the ability to rapidly and autonomously operate from limited-access air bases where fires are expected to burn. This study provides an approach to determine where these air bases should be placed in order to most rapidly extinguish fires, given provided fuel distributions. This approach uses an integrated simulation of fire propagation and UAV-based suppression actions to determine how much of a given environment was burned over a range of scenarios. It then uses an optimization method to explore the space and determine the location with the least burned area. Results show the approach to efficiently and effectively provide optimal bases for single-base placements over a range of scenarios, though future work is required to adequately calibrate the model and study how it can be used in multiple-base placement problems.

Daniel Hulse↗

Determining Optimal Asset Location for Rapid and Efficient Wildfire Suppression: A Simulation-Based Approach

The impact of wildfire incidents has been growing in recent years, posing a serious threat to communities at the urban-wildland interface. To address this problem, there have been growing calls to use UAVs to increase the capacity of responsible agencies to quickly and effectively suppress fires and to reduce risks associated with firefighting. One of the opportunities associated with UAVs is the ability to rapidly and autonomously operate from limited-access air bases where fires are expected to burn. This study provides an approach to determine where these air bases should be placed in order to most rapidly extinguish fires, given provided fuel distributions. This approach uses an integrated simulation of fire propagation and UAV-based suppression actions to determine how much of a given environment was burned over a range of scenarios. It then uses an optimization method to explore the space and determine the location with the least burned area. Results show the approach to efficiently and effectively provide optimal bases for single-base placements over a range of scenarios, though future work is required to adequately calibrate the model and study how it can be used in multiple-base placement problems.

Daniel Hulse↗

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↗

Optimization applications in aircraft engine design and test

Starting with the NASA-sponsored STAEBL program, optimization methods based primarily upon the versatile program COPES/CONMIN were introduced over the past few years to a broad spectrum of engineering problems in structural optimization, engine design, engine test, and more recently, manufacturing processes. By automating design and testing processes, many repetitive and costly trade-off studies have been replaced by optimization procedures. Rather than taking engineers and designers out of the loop, optimization has, in fact, put them more in control by providing sophisticated search techniques. The ultimate decision whether to accept or reject an optimal feasible design still rests with the analyst. Feedback obtained from this decision process has been invaluable since it can be incorporated into the optimization procedure to make it more intelligent. On several occasions, optimization procedures have produced novel designs, such as the nonsymmetric placement of rotor case stiffener rings, not anticipated by engineering designers. In another case, a particularly difficult resonance contraint could not be satisfied using hand iterations for a compressor blade, when the STAEBL program was applied to the problem, a feasible solution was obtained in just two iterations.

Pratt, T. K.↗

Carbon Nanotubes by CVD and Applications

Carbon nanotube (CNT) exhibits extraordinary mechanical and unique electronic properties and offers significant potential for structural, sensor, and nanoelectronics applications. An overview of CNT, growth methods, properties and applications is provided. Single-wall, and multi-wall CNTs have been grown by chemical vapor deposition. Catalyst development and optimization has been accomplished using combinatorial optimization methods. CNT has also been grown from the tips of silicon cantilevers for use in atomic force microscopy.

Cassell, Alan↗

Optimized Dispatch of Distributed Energy Resources for Resiliency and Power Quality Improvements at the Grid-Edge

Distributed Energy Resources (DERs) installed on low-voltage distribution systems, both utility-owned and nonutility owned may be employed to make improvements to system resiliency and power quality, in addition to simply serving load demand. By selectively dispatching active and reactive power from these existing DERs, improvements in voltage profiles and service availability during adverse events may be achieved. Further benefits can be gained by optimally choosing which DERs to dispatch power from, and the distribution of power from those DERs. For a given operating condition, using Linear Programming methods, optimal power dispatch values for individual DERs can be determined, while considering variables such as voltage gains, losses in the lines and the DERs, and DER reserve capacities. One such optimization technique is developed in this paper, and results from a real-time simulation study on a modified IEEE 13-bus distribution system with three DERs, are being presented. The operation of the optimized DER selection and dispatch algorithm is shown during normal operation of the transmission system when the DERs operate in grid-connected mode. Similar analyses can drive decision making during transmission system failure when the DERs operate in grid-forming or islanded mode.

Chowdhury, Prithwiraj Roy↗