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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 127 records · Page 7

Final Report: Sampling-Based Algorithms for Estimating Structure in Big Data.

The purpose of this project was to develop sampling-based algorithms to discover hidden struc- ture in massive data sets. Inferring structure in large data sets is an increasingly common task in many critical national security applications. These data sets come from myriad sources, such as network traffic, sensor data, and data generated by large-scale simulations. They are often so large that traditional data mining techniques are time consuming or even infeasible. To address this problem, we focus on a class of algorithms that do not compute an exact answer, but instead use sampling to compute an approximate answer using fewer resources. The particular class of algorithms that we focus on are streaming algorithms , so called because they are designed to handle high-throughput streams of data. Streaming algorithms have only a small amount of working storage - much less than the size of the full data stream - so they must necessarily use sampling to approximate the correct answer. We present two results: * A streaming algorithm called HyperHeadTail , that estimates the degree distribution of a graph (i.e., the distribution of the number of connections for each node in a network). The degree distribution is a fundamental graph property, but prior work on estimating the degree distribution in a streaming setting was impractical for many real-world application. We improve upon prior work by developing an algorithm that can handle streams with repeated edges, and graph structures that evolve over time. * An algorithm for the task of maintaining a weighted subsample of items in a stream, when the items must be sampled according to their weight, and the weights are dynamically changing. To our knowledge, this is the first such algorithm designed for dynamically evolving weights. We expect it may be useful as a building block for other streaming algorithms on dynamic data sets.

97 MATHEMATICS AND COMPUTING↗

Algorithms and file structures to enhance software workflows for ion mobility mass spectrometry (IM-MS)

Support customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based metabolite characterization. Evaluate and improve the integration of ion mobility to existing MS analysis methods of the Mass Profiler Professional workflow (Mass Profiler, ID Browser and Mass Profiler Professional).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Algorithmic development in structures technology

A wide variety of topics about the types of algorithms in use or in development for the design of gas turbine engines are covered in this report, ranging from the need for better algorithms, to how they should be used. The areas to be addressed in viewgraph format are: why development is needed; how to prioritize it; what is the computing environment; who needs new methods; examples; and the importance of validation.

Sagendorph, Frank↗

Self-adaptive predictor-corrector algorithm for static nonlinear structural analysis

A multiphase selfadaptive predictor corrector type algorithm was developed. This algorithm enables the solution of highly nonlinear structural responses including kinematic, kinetic and material effects as well as pro/post buckling behavior. The strategy involves three main phases: (1) the use of a warpable hyperelliptic constraint surface which serves to upperbound dependent iterate excursions during successive incremental Newton Ramphson (INR) type iterations; (20 uses an energy constraint to scale the generation of successive iterates so as to maintain the appropriate form of local convergence behavior; (3) the use of quality of convergence checks which enable various self adaptive modifications of the algorithmic structure when necessary. The restructuring is achieved by tightening various conditioning parameters as well as switch to different algorithmic levels to improve the convergence process. The capabilities of the procedure to handle various types of static nonlinear structural behavior are illustrated.

Padovan, J.↗

Weight optimization of large span steel truss structures with genetic algorithm

The paper presents the weight optimization process of the main steel truss that supports the Slatina Sport Hall roof. The structure was loaded with self-weight, dead loads, live loads, snow, wind and temperature, grouped in eleven load cases. The optimization of the structure was made using genetic algorithms implemented in a Matlab code. A total number of four different cases were taken into consideration when trying to determine the lowest weight of the structure, depending on the types of connections with the concrete structure ( types of supports, bearing modes), and the possibility of the lower truss chord nodes to change their vertical position. A number of restrictions for tension, maximum displacement and buckling were enforced on the elements, and the cross sections are chosen by the program from a user data base. The results in each of the four cases were analyzed in terms of weight, element tension, element section and displacement. The paper presents the optimization process and the conclusions drawn.

42 ENGINEERING↗

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases

Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to determine a structure’s fitness, are not suitable for predicting the vast number of potentially synthesizable phases that represent a local minimum corresponding to a state in thermodynamic equilibrium. Here, we present a new approach for the prediction of metastable phases with specific structural features, and interface this method with the XTALOPT evolutionary algorithm. Our method relies on structural features that include the local crystalline order (e.g., the coordination number or chemical environment), and symmetry (e.g., Bravais lattice and space group) to filter the breeding pool of an evolutionary crystal structure search. The effectiveness of this approach is benchmarked on three known metastable systems: XeN 8 , with a two-dimensional polymeric nitrogen sublattice, brookite TiO 2 , and a high pressure BaH 4 phase that was recently characterized. Additionally, a newly predicted metastable melaminate salt, P1¯WC 3 N 6 , was found to possess an energy that is lower than two phases proposed in a recent computational study. Here, the method presented here could help in identifying the structures of compounds that have already been synthesized, and developing new synthesis targets with desired properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A parallel structure transient response algorithm using independent substructure response computation

An algorithm for parallel computation of transient response for structures is presented in which responses of substructures are computed independently for dozens of time steps at a time, and these substructure responses are then corrected to obtain the response of the overall coupled structure. The correction of the uncoupled substructure responses only requires the responses computed for interfaces at occasional points in time, and is done independently for different substructures in a very efficient procedure. A numerical example is presented to demonstrate the method and show the accuracy of the method.

Bennighof, Jeffrey K.↗

Optimal placement of tuning masses on truss structures by genetic algorithms

Optimal placement of tuning masses, actuators and other peripherals on large space structures is a combinatorial optimization problem. This paper surveys several techniques for solving this problem. The genetic algorithm approach to the solution of the placement problem is described in detail. An example of minimizing the difference between the two lowest frequencies of a laboratory truss by adding tuning masses is used for demonstrating some of the advantages of genetic algorithms. The relative efficiencies of different codings are compared using the results of a large number of optimization runs.

Ponslet, Eric↗

Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms

Computationally guided materials discovery has advanced significantly in the past two decades. Recent developments of widely available genetic algorithm-based structure prediction software in the past 10+ years has led to increased use of this methodology in the discovery and design of new materials. Owing to the computational challenges of treating f-block elements and computationally expensive methods for structure prediction, the discovery of new phases of lanthanide and actinide materials has been particularly challenging. With advancements in the development of genetic algorithms for structure prediction and the continuing improvement of high-performance computing resources, genetic algorithms provide a tractable method to find new stable phases of materials at high pressure or to search a large phase space for unknown compounds. Genetic algorithms have already been applied to the successful identification of novel lanthanide and actinide materials, as well as the prediction of unusual material properties in new phases that make promising synthetic targets.

Shields, Ashley↗

Algorithms and data structures to accelerate network analysis

As the sheer amount of computer generated data continues to grow exponentially, new bottlenecks are unveiled that require rethinking our traditional software and hardware architectures. Here in this paper we present five algorithms and data structures (long queue emulation, lockless bimodal queues, tail early dropping, LFN tables, and multiresolution priority queues) designed to optimize the process of analyzing network traffic. We integrated these optimizations on R-Scope, a high performance network appliance that runs the Bro network analyzer, and present benchmarks showcasing performance speed ups of 5X at traffic rates of 10 Gbps.

97 MATHEMATICS AND COMPUTING↗

Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures

An algorithm implemented in an open-source python library was developed for building periodic grain boundary models in a universal fashion. The software framework, aimsgb, aims to generate tilt and twist grain boundaries from an input cubic or non-cubic crystal structure for ab-initio and classical atomistic simulation. It can output a coincidence site lattice (CSL) grain boundary for a cubic input structure and a non-CSL grain boundary for a non-cubic input structure. This framework has two useful features: (i) it can calculate all the CSL matrices for generating CSL from a given Sigma (Σ) value and rotation axis, allowing the users to build the specific CSL and grain boundary models; (ii) it provides a convenient command line tool to enable high-throughput generation of tilt and twist grain boundaries by assigning an input crystal structure, Σ value, rotation axis, and grain boundary plane. Here, the developed algorithm in the open-source python library is expected to facilitate studies of grain boundary in materials science. The software framework is available on the website: aimsgb.org.

97 MATHEMATICS AND COMPUTING↗

Enriched immersed finite element and isogeometric analysis: algorithms and data structures

Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their implementation remains a major challenge due to, among other things, the need to apply nontrivial stabilization schemes and generate custom quadrature rules. This article introduces the robust and computationally efficient algorithms and data structures comprising an immersed finite element preprocessing framework. The input to the preprocessor consists of a background mesh and one or more geometries defined on its domain. The output is structured into groups of elements with custom quadrature rules formatted such that common finite element assembly routines may be used without or with only minimal modifications. The key to the preprocessing framework is the construction of material topology information, concurrently with the generation of a quadrature rule, which is then used to perform enrichment and generate stabilization rules. While the algorithmic framework applies to a wide range of immersed finite element methods using different types of meshes, integration, and stabilization schemes, the preprocessor is presented within the context of the extended isogeometric analysis. This method utilizes a structured B-spline mesh, a generalized Heaviside enrichment strategy considering the material layout within individual basis functions’ supports, and face-oriented ghost stabilization. Using a set of examples, the effectiveness of the enrichment and stabilization strategies is demonstrated alongside the preprocessor’s robustness in geometric edge cases. Additionally, the performance and parallel scalability of the implementation are evaluated.

Computer implementation↗

Krylov model reduction algorithm for undamped structural dynamics systems

Krylov vectors furnish an efficient basis for eigenvalue analysis and model reduction of structural dynamics systems. The reduced-order model obtained by the present Krylov model-reduction algorithm for an undamped structural-dynamics system is found to match low-frequency moments. The transformed system equation in Krylov coordinates reflects the structure of a tandem system.

Craig, Roy R., Jr.↗

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

Significant progress has been made in the field of a priori crystal structure prediction, with a number of recent remarkable success stories. Herein, we briefly outline the methods that have been developed for finding the global minimum structure and interesting local minima without the need for experimental information. Focus is placed on describing the XTALOPT evolutionary algorithm (EA) developed in our group towards this end. XTALOPT is published under well-known open-source licenses, and the EA searches can be analyzed via the AVOGADRO chemical editor and visualizer. We describe new algorithmic developments that have made it possible to predict the structures of ever-more complex crystalline lattices. Benchmark tests, which clearly illustrate how the new developments improve the success rate and accelerate the discovery of the global minimum structure, are carried out. Lastly, we describe how XTALOPT has been employed to predict novel ternary hydrides that have the propensity for high-temperature superconductivity under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Group implicit concurrent algorithms in nonlinear structural dynamics

During the 70's and 80's, considerable effort was devoted to developing efficient and reliable time stepping procedures for transient structural analysis. Mathematically, the equations governing this type of problems are generally stiff, i.e., they exhibit a wide spectrum in the linear range. The algorithms best suited to this type of applications are those which accurately integrate the low frequency content of the response without necessitating the resolution of the high frequency modes. This means that the algorithms must be unconditionally stable, which in turn rules out explicit integration. The most exciting possibility in the algorithms development area in recent years has been the advent of parallel computers with multiprocessing capabilities. So, this work is mainly concerned with the development of parallel algorithms in the area of structural dynamics. A primary objective is to devise unconditionally stable and accurate time stepping procedures which lend themselves to an efficient implementation in concurrent machines. Some features of the new computer architecture are summarized. A brief survey of current efforts in the area is presented. A new class of concurrent procedures, or Group Implicit algorithms is introduced and analyzed. The numerical simulation shows that GI algorithms hold considerable promise for application in coarse grain as well as medium grain parallel computers.

Ortiz, M.↗

Advanced fuel fusion, phase space engineering, and structure-preserving geometric algorithms

Non-thermal advanced fuel fusion trades the requirement of a large amount of recirculating tritium in the system for that of large recirculating power. Phase space engineering technologies utilizing externally injected electromagnetic fields can be applied to meet the challenge of maintaining non-thermal particle distributions at a reasonable cost. The physical processes of the phase space engineering are studied from a theoretical and algorithmic perspective. It is emphasized that the operational space of phase space engineering is limited by the underpinning symplectic dynamics of charged particles. The phase space incompressibility according to the Liouville theorem is just one of many constraints, and Gromov's non-squeezing theorem determines the minimum footprint of the charged particles on every conjugate phase space plane. In this sense and level of sophistication, the mathematical abstraction of phase space engineering is symplectic topology. To simulate the processes of phase space engineering, such as the Maxwell demon and electromagnetic energy extraction, and to accurately calculate the minimum footprints of charged particles, recently developed structure-preserving geometric algorithms can be used. The family of algorithms conserves exactly, on discretized spacetime, symplecticity and thus incompressibility, non-squeezability, and symplectic capacities. The algorithms apply to the dynamics of charged particles under the influence of external electromagnetic fields as well as the charged particle–electromagnetic field system governed by the Vlasov–Maxwell equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗