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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10

Study of flutter related computational procedures for minimum weight structural sizing of advanced aircraft, supplemental data

Computational aspects of (1) flutter optimization (minimization of structural mass subject to specified flutter requirements), (2) methods for solving the flutter equation, and (3) efficient methods for computing generalized aerodynamic force coefficients in the repetitive analysis environment of computer-aided structural design are discussed. Specific areas included: a two-dimensional Regula Falsi approach to solving the generalized flutter equation; method of incremented flutter analysis and its applications; the use of velocity potential influence coefficients in a five-matrix product formulation of the generalized aerodynamic force coefficients; options for computational operations required to generate generalized aerodynamic force coefficients; theoretical considerations related to optimization with one or more flutter constraints; and expressions for derivatives of flutter-related quantities with respect to design variables.

Oconnell, R. F.↗

The Convolutional Multiple Whole Profile (CMWP) Fitting Method, a Global Optimization Procedure for Microstructure Determination

The analysis of line broadening in X-ray and neutron diffraction patterns using profile functions constructed on the basis of well-established physical principles and TEM observations of lattice defects has proven to be a powerful tool for characterizing microstructures in crystalline materials. These principles are applied in the convolutional multiple-whole-profile (CMWP) procedure to determine dislocation densities, crystallite size, stacking fault and twin boundary densities, and intergranular strains. The different lattice defect contributions to line broadening are separated by considering the hkl dependence of strain anisotropy, planar defect broadening and peak shifts, and the defect dependent profile shapes. The Levenberg–Marquardt (LM) peak fitting procedure can be used successfully to determine crystal defect types and densities as long as the diffraction patterns are relatively simple. However, in more complicated cases like hexagonal materials or multiple-phase patterns, using the LM procedure alone may cause uncertainties. Here, we extended the CMWP procedure by including a Monte Carlo statistical method where the LM and a Monte Carlo algorithm were combined in an alternating manner. The updated CMWP procedure eliminated uncertainties and provided global optimized parameters of the microstructure in good correlation with electron microscopy methods.

36 MATERIALS SCIENCE↗

Combined Dimensional and Topology Optimization of Interior Permanent Magnet Synchronous Machine Rotors Using a Permanent Magnet Function Interpolation Method

This paper presents a magneto-structural combined dimensional and topology optimization technique for interior permanent magnet synchronous machine (IPMSM) rotors. Dimensional changes to the permanent magnet (PM) location or size are accomplished by interpolating or projecting a smoothed Heaviside rectangular function representing the presence of PM material onto the IPMSM rotor design domain mesh. A density based Solid Isotropic with Material Penalization (SIMP) topology optimization approach is then used to vary the presence of electrical steel in mesh elements to form flux barriers around the PM. The proposed method enforces a defined shape for the PM without requiring the mesh in the design domain to be deformed. Three examples are presented to demonstrate the technique: two flat bar IPMSM and one V-shaped IPMSM.

33 ADVANCED PROPULSION SYSTEMS↗

Variable-fidelity multipoint aerodynamic shape optimization with output-based adapted meshes

This work presents a method to control the discretization error in multipoint aerodynamic shape optimization using output-based adapted meshes. The meshes are adapted via adjoint-based error estimates, taking into account both the objective and constraint output errors. A multi-fidelity optimization framework is then developed by taking advantage of the variable fidelity offered by adaptive meshes. The objective functional and its sensitivity at each design point (operating condition) are first evaluated on the same initial coarse mesh, which is then subsequently adapted for each design point individually as the shape optimization proceeds. The effort to set up the optimization is minimal since the initial mesh can be fairly coarse and easy to generate. As the shape approaches the optimal design, the mesh at each design point becomes finer, in regions necessary for that particular operating condition. The multi-fidelity framework is tightly coupled with the objective error estimation to ensure the optimization accuracy at each fidelity. Computational savings arise from a reduction of the mesh size when the design is far from optimal and avoiding an exhaustive search on low-fidelity meshes. The proposed method is demonstrated on multipoint drag minimization problems of a transonic airfoil with lift and area constraints. Improved accuracy and efficiency are shown compared to traditional fixed-fidelity optimization with a fixed computational mesh.

42 ENGINEERING↗

Improving Prediction of Peroxide Value of Edible Oils Using Regularized Regression Models

We present four unique prediction techniques, combined with multiple data pre-processing methods, utilizing a wide range of both oil types and oil peroxide values (PV) as well as incorporating natural aging for peroxide creation. Samples were PV assayed using a standard starch titration method, AOCS Method Cd 8-53, and used as a verified reference method for PV determination. Near-infrared (NIR) spectra were collected from each sample in two unique optical pathlengths (OPLs), 2 and 24 mm, then fused into a third distinct set. All three sets were used in partial least squares (PLS) regression, ridge regression, LASSO regression, and elastic net regression model calculation. While no individual regression model was established as the best, global models for each regression type and pre-processing method show good agreement between all regression types when performed in their optimal scenarios. Furthermore, small spectral window size boxcar averaging shows prediction accuracy improvements for edible oil PVs. Best-performing models for each regression type are: PLS regression, 25 point boxcar window fused OPL spectral information RMSEP = 2.50; ridge regression, 5 point boxcar window, 24 mm OPL, RMSEP = 2.20; LASSO raw spectral information, 24 mm OPL, RMSEP = 1.80; and elastic net, 10 point boxcar window, 24 mm OPL, RMSEP = 1.91. The results show promising advancements in the development of a full global model for PV determination of edible oils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural Reliability Analysis and Optimization: Use of Approximations

This report is intended for the demonstration of function approximation concepts and their applicability in reliability analysis and design. Particularly, approximations in the calculation of the safety index, failure probability and structural optimization (modification of design variables) are developed. With this scope in mind, extensive details on probability theory are avoided. Definitions relevant to the stated objectives have been taken from standard text books. The idea of function approximations is to minimize the repetitive use of computationally intensive calculations by replacing them with simpler closed-form equations, which could be nonlinear. Typically, the approximations provide good accuracy around the points where they are constructed, and they need to be periodically updated to extend their utility. There are approximations in calculating the failure probability of a limit state function. The first one, which is most commonly discussed, is how the limit state is approximated at the design point. Most of the time this could be a first-order Taylor series expansion, also known as the First Order Reliability Method (FORM), or a second-order Taylor series expansion (paraboloid), also known as the Second Order Reliability Method (SORM). From the computational procedure point of view, this step comes after the design point identification; however, the order of approximation for the probability of failure calculation is discussed first, and it is denoted by either FORM or SORM. The other approximation of interest is how the design point, or the most probable failure point (MPP), is identified. For iteratively finding this point, again the limit state is approximated. The accuracy and efficiency of the approximations make the search process quite practical for analysis intensive approaches such as the finite element methods; therefore, the crux of this research is to develop excellent approximations for MPP identification and also different approximations including the higher-order reliability methods (HORM) for representing the failure surface. This report is divided into several parts to emphasize different segments of the structural reliability analysis and design. Broadly, it consists of mathematical foundations, methods and applications. Chapter I discusses the fundamental definitions of the probability theory, which are mostly available in standard text books. Probability density function descriptions relevant to this work are addressed. In Chapter 2, the concept and utility of function approximation are discussed for a general application in engineering analysis. Various forms of function representations and the latest developments in nonlinear adaptive approximations are presented with comparison studies. Research work accomplished in reliability analysis is presented in Chapter 3. First, the definition of safety index and most probable point of failure are introduced. Efficient ways of computing the safety index with a fewer number of iterations is emphasized. In chapter 4, the probability of failure prediction is presented using first-order, second-order and higher-order methods. System reliability methods are discussed in chapter 5. Chapter 6 presents optimization techniques for the modification and redistribution of structural sizes for improving the structural reliability. The report also contains several appendices on probability parameters.

Grandhi, Ramana V.↗

Evaluating Suit Fit Using Performance Degradation

The Mark III suit has multiple sizes of suit components (arm, leg, and gloves) as well as sizing inserts to tailor the fit of the suit to an individual. This study sought to determine a way to identify the point an ideal suit fit transforms into a bad fit and how to quantify this breakdown using mobility-based physical performance data. This study examined the changes in human physical performance via degradation of the elbow and wrist range of motion of the planetary suit prototype (Mark III) with respect to changes in sizing and as well as how to apply that knowledge to suit sizing options and improvements in suit fit. The methods implemented in this study focused on changes in elbow and wrist mobility due to incremental suit sizing modifications. This incremental sizing was within a range that included both optimum and poor fit. Suited range of motion data was collected using a motion analysis system for nine isolated and functional tasks encompassing the elbow and wrist joints. A total of four subjects were tested with motions involving both arms simultaneously as well as the right arm only. The results were then compared across sizing configurations. The results of this study indicate that range of motion may be used as a viable parameter to quantify at what stage suit sizing causes a detriment in performance; however the human performance decrement appeared to be based on the interaction of multiple joints along a limb, not a single joint angle. The study was able to identify a preliminary method to quantify the impact of size on performance and to develop a means to gauge tolerances around optimal size. More work is needed to improve the assessment of optimal fit and to compensate for multiple joint interactions.

Margerum, Sarah E.↗

Multipoint-BAX: a new approach for efficiently tuning particle accelerator emittance via virtual objectives

Abstract Although beam emittance is critical for the performance of high-brightness accelerators, optimization is often time limited as emittance calculations, commonly done via quadrupole scans, are typically slow. Such calculations are a type of multipoint query , i.e. each query requires multiple secondary measurements. Traditional black-box optimizers such as Bayesian optimization are slow and inefficient when dealing with such objectives as they must acquire the full series of measurements, but return only the emittance, with each query. We propose a new information-theoretic algorithm, Multipoint-BAX , for black-box optimization on multipoint queries, which queries and models individual beam-size measurements using techniques from Bayesian Algorithm Execution (BAX). Our method avoids the slow multipoint query on the accelerator by acquiring points through a virtual objective , i.e. calculating the emittance objective from a fast learned model rather than directly from the accelerator. We use Multipoint-BAX to minimize emittance at the Linac Coherent Light Source (LCLS) and the Facility for Advanced Accelerator Experimental Tests II (FACET-II). In simulation, our method is 20× faster and more robust to noise compared to existing methods. In live tests, it matched the hand-tuned emittance at FACET-II and achieved a 24% lower emittance than hand-tuning at LCLS. Our method represents a conceptual shift for optimizing multipoint queries, and we anticipate that it can be readily adapted to similar problems in particle accelerators and other scientific instruments.

43 PARTICLE ACCELERATORS↗

Joint Management and Optimization of Residential Natural Gas and Electricity Distribution Networks Coupled via Fuel Cells

The attractive features of natural gas as well as the growing electric power demand worldwide have created increasing interest in natural-gas-based distributed generation applications for electric distribution networks. Here, this paper investigates the interdependency between a residential natural gas network and an electric distribution network that are linked together via fuel cells. The modeling of the natural gas network is introduced first, and then the algorithm for gas flow study is presented. The optimal placement and sizing of fuel cell based distributed generation systems are formulated to minimize the losses in both the natural gas network and the electric distribution grid, subject to the constraints imposed by both networks. In addition, a probabilistic model for both gas and electricity demands is developed based on historical electricity and natural gas demand data. A K-means clustering method is used to determine the hourly load states to solve the joint probabilistic optimization problem. Simulation studies are carried out on an integrated system consisting of the IEEE 69-bus distribution network and a radial 27-node natural gas network to verify the developed optimization model and the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Sizing of complex structure by the integration of several different optimal design algorithms

Practical design of large-scale structures can be accomplished with the aid of the digital computer by bringing together in one computer program algorithms of nonlinear mathematical programing and optimality criteria with weight-strength and other so-called engineering methods. Applications of this approach to aviation structures are discussed with a detailed description of how the total problem of structural sizing can be broken down into subproblems for best utilization of each algorithm and for efficient organization of the program into iterative loops. Typical results are examined for a number of examples.

Sobieszczanski, J.↗

Minimum feature size control in level set topology optimization via density fields

A level set topology optimization approach that uses an auxiliary density field to nucleate holes during the optimization process and achieves minimum feature size control in optimized designs is explored. The level set field determines the solid-void interface and the density field describes the distribution of a fictitious porous material using the solid isotropic material with penalization. These fields are governed by two sets of independent optimization variables which are initially coupled using a penalty for hole nucleation. The strength of the density field penalization and projection is gradually increased during the optimization process to promote a 0-1 density distribution. In addition, a second penalty regulates the evolution of the density field in the void phase. The treatment of the density field combined with the second penalty mitigate the appearance of small design features. The minimum feature size of optimized designs is controlled by the radius of the linear filter applied to the density optimization variables. The structural response is predicted by the extended finite element method, the sensitivities by the adjoint method, and the optimization variables are updated by a gradient-based optimization algorithm. Numerical examples investigate the robustness of this approach with respect to algorithmic parameters and mesh refinement. The results show the applicability of the combined density level set topology optimization approach for both optimal hole nucleation and for minimum feature size control in 2D and 3D. This comes, however, at the cost of a more complex problem formulation and additional computational cost due to an increased number of optimization variables.

42 ENGINEERING↗

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗

I ntera C hem : Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics

InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree–Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Control design variable linking for optimization of structural/control systems

A method is presented to integrate the design space of structural/control system optimization problems in the case of linear state feedback control. Conventional structural sizing variables and elements of the feedback gain matrix are both treated as strictly independent design variables in optimization by extending design variable linking concepts to the control gains. Several approximation concepts including new control design variable linking schemes are used to formulate the integrated structural/control optimization problem as a sequence of explicit nonlinear mathematical programming problems. Examples which involve a variety of behavior constraints, including constraints on dynamic stability, damped frequencies, control effort, peak transient displacement, acceleration, and control force limits, are effectively solved by using the method presented.

Jin, Ik Min↗

QProR: An Efficient Framework for Quantity-of-Interest Based Progressive Retrieval with Guaranteed Error Control

Scientific applications generate an unprecedented volume of data, overwhelming the network and file systems’ bandwidth and posing challenges for efficient and scalable data retrieval and analysis. Progressive data compression offers a promising solution by enabling on-demand retrieval at reduced size. However, existing progressive methods either fail to bound the errors in essential quantities of interest (QoIs) derived from raw data or suffer from suboptimal retrieval efficiency. In this work, we propose QProR, an efficient QoI-based progressive framework that optimizes progressive retrieval for target QoIs. Our key contributions include: (1) a systematic framework that integrates error-controlled lossy compressors with bitplane encoding while decoupling the two processes for high flexibility and adaptability; (2) a novel weighted bitplane encoding method which incorperates QoI knowledge into data refactoring to enhance retrieval efficiency; (3) an optimized retrieval strategy that accounts for the varying impacts of different variables on multivariate QoIs; (4) comprehensive evaluations using six real-world datasets from multiple scientific applications and thorough comparisons against state of the arts. Experimental results demonstrate that QProR achieves up to 80.38% reduction in the retrieval size under the same requested QoI error tolerance, when compared with the best-performing existing methods. When transferring 384 GB of scientific data to remote sites, QProR delivers up to 1.68 × speedup in the end-to-end data transfer performance.

Li, Wenbo [University of Kentucky]↗

Making Activated Carbon for Storing Gas

Solid disks of microporous activated carbon, produced by a method that enables optimization of pore structure, have been investigated as means of storing gas (especially hydrogen for use as a fuel) at relatively low pressure through adsorption on pore surfaces. For hydrogen and other gases of practical interest, a narrow distribution of pore sizes <2 nm is preferable. The present method is a variant of a previously patented method of cyclic chemisorption and desorption in which a piece of carbon is alternately (1) heated to the lower of two elevated temperatures in air or other oxidizing gas, causing the formation of stable carbon/oxygen surface complexes; then (2) heated to the higher of the two elevated temperatures in flowing helium or other inert gas, causing the desorption of the surface complexes in the form of carbon monoxide. In the present method, pore structure is optimized partly by heating to a temperature of 1,100 C during carbonization. Another aspect of the method exploits the finding that for each gas-storage pressure, gas-storage capacity can be maximized by burning off a specific proportion (typically between 10 and 20 weight percent) of the carbon during the cyclic chemisorption/desorption process.

Wojtowicz, Marek A.↗

Optimize heat prosumers' economic performance under current heating price models by using water tank thermal energy storage

Due to heat prosumers' dual roles of heat producer and heat consumer, the future district heating (DH) systems will become more flexible and competitive. However, the current heating price models have not yet supported the reverse heat supply from prosumers to the central DH system, which means the prosumers would gain no economic benefit from supplying heat to the central DH system. These unidirectional heating price models will reduce interest in prosumers, and thus hinder the promotion of prosumers in DH systems. This study aimed to optimize prosumers' economic performance under the current heating price models by introducing water tank thermal energy storage (WTTES). A dynamic optimization problem was formulated to explore prosumers' economic potentials. The size parameter of WTTESs was swept in prosumers to obtain the optimal storage size considering the trade-off between the payback period and the heating cost saving. The proposed method was tested on a campus DH system in Norway. The results showed that the prosumer's annual heating cost was saved up to 9%, and the investment of WTTES could be recovered in less than ten years. This study could provide guidelines on improving prosumers' economic performance and promote the development of prosumers during the transformation period of DH systems.

Li, H↗

The Energy Systems Optimization Computer Program /ESOP/ developed for Modular Integrated Utility Systems /MIUS/ analysis

A significant energy and cost savings can be obtained by integrating various utility services (space heating and cooling, electrical power generation, solid waste disposal, potable water, and waste water treatment) into a single unit which provides buildings or groups of buildings with these services. This paper presents a description of a computer program, called the Energy Systems Optimization Program (ESOP). This program predicts the loads, energy requirements, equipment sizes, and life-cycle costs of alternative methods of meeting these utility requirements. The program has been used extensively for performing energy analyses of Modular Integrated Utility Systems (MIUS).

Ferden, S. L.↗