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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

HFEM3D

Software solves the three-dimensional Poisson equation div(k(grad(u)) = f, by the finite element method for the case when material properties, k, are distributed over hierarchy of edges, facets and tetrahedra in the finite element mesh. Method is described in Weiss, CJ, Finite element analysis for model parameters distributed on a hierarchy of geometric simplices, Geophysics, v82, E155-167, doi:10.1190/GEO2017-0058.1 (2017). A standard finite element method for solving Poisson’s equation is augmented by including in the 3D stiffness matrix additional 2D and 1D stiffness matrices representing the contributions from material properties associated with mesh faces and edges, respectively. The resulting linear system is solved iteratively using the conjugate gradient method with Jacobi preconditioning. To minimize computer storage for program execution, the linear solver computes matrix-vector contractions element-by-element over the mesh, without explicit storage of the global stiffness matrix. Program output vtk compliant for visualization and rendering by 3rd party software. Program uses dynamic memory allocation and as such there are no hard limits on problem size outside of those imposed by the operating system and configuration on which the software is run. Dimension, N, of the finite element solution vector is constrained by the the addressable space in 32-vs-64 bit operating systems. Total storage requirements for the problem. Total working space required for the program is approximately 13*N double precision words.

Weiss, Chester J↗
DOE OSTI2016

Early Experiences Porting the NAMD and VMD Molecular Simulation and Analysis Software to GPU-Accelerated OpenPOWER Platforms, In: ISC High Performance 2016: High Performance Computing

All-atom molecular dynamics simulations of biomolecules provide a powerful tool for exploring the structure and dynamics of large protein complexes within realistic cellular environments. Unfortunately, such simulations are extremely demanding in terms of their computational requirements, and they present many challenges in terms of preparation, simulation methodology, and analysis and visualization of results. We describe our early experiences porting the popular molecular dynamics simulation program NAMD and the simulation preparation, analysis, and visualization tool VMD to GPU-accelerated OpenPOWER hardware platforms. We report our experiences with compiler-provided autovectorization and compare with hand-coded vector intrinsics for the POWER8 CPU. We explore the performance benefits obtained from unique POWER8 architectural features such as 8-way SMT and its value for particular molecular modeling tasks. Finally, we evaluate the performance of several GPU-accelerated molecular modeling kernels and relate them to other hardware platforms.

Computer Science↗
DOE OSTI2017

Characterizing and analyzing ramping events in wind power, solar power, load, and netload

Here, one of the biggest concerns associated with integrating a large amount of renewable energy into the power grid is the ability to handle large ramps in the renewable power output. For the sake of system reliability and economics, it is essential for power system operators to better understand the ramping features of renewable, load, and netload. An optimized swinging door algorithm (OpSDA) is used and extended to accurately and efficiently detect ramping events. For wind power ramps detection, a process of merging 'bumps' (that have a different changing direction) into adjacent ramping segments is included to improve the performance of the OpSDA method. For solar ramps detection, ramping events that occur in both clear-sky and measured (or forecasted) solar power are removed to account for the diurnal pattern of solar generation. Ramping features are extracted and extensively compared between load and netload under different renewable penetration levels (9.77%, 15.85%, and 51.38%). Comparison results show that (i) netload ramp events with shorter durations and smaller magnitudes occur more frequently when renewable penetration level increases, and the total number of ramping events also increases; and (ii) different ramping characteristics are observed in load and netload even with a low renewable penetration level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Improved scaling of temperature-accelerated dynamics using localization

While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N{sup 3} where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scaling of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary “bottlenecks” to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N{sup 1/2}. Some additional possible methods to improve the scaling of TAD are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Machine learning prediction of self-diffusion in Lennard-Jones fluids

In this work, different machine learning (ML) methods were explored for the prediction of self-diffusion in Lennard-Jones (LJ) fluids. Using a database of diffusion constants obtained from the molecular dynamics simulation literature, multiple Random Forest (RF) and Artificial Neural Net (ANN) regression models were developed and characterized. The role and improved performance of feature engineering coupled to the RF model development was also addressed. The performance of these different ML models was evaluated by comparing the prediction error to an existing empirical relationship used to describe LJ fluid diffusion. It was found that the ANN regression models provided superior prediction of diffusion in comparison to the existing empirical relationships.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

MHD-induced beta limits in the Large Helical Device

Using the extended-magnetohydrodynamics code, M3D-C1, we perform a systematic numerical study of the effect of externally applied heating on the achievable plasma beta in a ten field-period heliotron. Heat sources of varying intensity are applied to a vacuum magnetic field that is representative of the standard configuration of the Large Helical Device, with R 0 = 3.66 m, where R 0 is the radial position of the magnetic axis in vacuum. As the system is driven to a state that is unstable to low-n magnetohydrodynamic (MHD) modes, nonlinear mode interactions lead to the formation of chaotic magnetic fields. With sufficiently strong heating, a collapse of the electron temperature profile is observed. This demonstrates the necessity of simulating the self-consistent evolution of plasma profiles, without imposing assumptions on the structure of the magnetic field, to accurately determine transport properties in stellarator plasmas. It also highlights the value of these advanced simulation capabilities for accelerating the development of high-performance stellarator operating scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Optimal calibration of gates in trapped-ion quantum computers

Abstract To harness the power of quantum computing, it is essential that a quantum computer provide maximal possible fidelity for a quantum circuit. To this end, much work has been done in the context of qubit routing or embedding, i.e., mapping circuit qubits to physical qubits based on gate performance metrics to optimize the fidelity of execution. Here, we take an alternative approach that leverages a unique capability of a trapped-ion quantum computer, i.e., the all-to-all qubit connectivity. We develop a method to determine a fixed number (budget) of quantum gates that, when calibrated, will maximize the fidelity of a batch of input quantum programs. This dynamic allocation of calibration resources on randomly accessible gates, determined using our heuristics, increases, for a wide range of calibration budget, the average fidelity from 70% or lower to 90% or higher for a typical batch of jobs on an 11-qubit device, in which the fidelity of calibrated and uncalibrated gates are taken to be 99% and 90%, respectively. Our heuristics are scalable, more than 2.5 orders of magnitude faster than a randomized method for synthetic benchmark circuits generated based on real-world use cases.

Maksymov, Andrii (ORCID:0000000282442851)↗
DOE OSTI2016

A mass graph-based approach for the identification of modified proteoforms using top-down tandem mass spectra

Motivation: Although proteomics has rapidly developed in the past decade, researchers are still in the early stage of exploring the world of complex proteoforms, which are protein products with various primary structure alterations resulting from gene mutations, alternative splicing, post-translational modifications, and other biological processes. Proteoform identification is essential to mapping proteoforms to their biological functions as well as discovering novel proteoforms and new protein functions. Top-down mass spectrometry is the method of choice for identifying complex proteoforms because it provides a “bird’s eye view” of intact proteoforms. The combinatorial explosion of various alterations on a protein may result in billions of possible proteoforms, making proteoform identification a challenging computational problem. Results: We propose a new data structure, called the mass graph, for efficient representation of proteoforms and design mass graph alignment algorithms. We developed TopMG, a mass graph-based software tool for proteoform identification by top-down mass spectrometry. Experiments on top-down mass spectrometry data sets showed that TopMG outperformed existing methods in identifying complex proteoforms.

Dynamic Programming↗
DOE OSTI2016

Design Flexibility for Uncertain Distributed Generation from Photovoltaics

Uncertainty in the future adoption patterns for distributed energy resources (DERs) introduces a challenge for electric distribution system planning. This paper explores the potential for flexibility in design - also known as real options - to identify design solutions that may never emerge when future DER patterns are treated as deterministic. A test case for storage system design with uncertain distributed generation for solar photovoltaics (DGPV) demonstrates this approach and is used to study sensitivities to a range of techno-economic assumptions.

14 SOLAR ENERGY↗
DOE OSTI2018

NO-LESS: Near optimal curtailment strategy selection for net load balancing in micro grids

The integration of renewable energy sources such as solar PVs into micro grids has increased in recent years. However, the intermittent and unpredictable nature of renewable energy generation makes supply uncertain, in turn requiring continuous net load balancing to ensure grid stability. One technique to achieve net load balancing is curtailment, however, selection of the optimal set of curtailment strategies to achieve a targeted curtailment is NP-hard. State-of-the-art curtailment selection techniques approach this problem by either developing computationally expensive optimal curtailment strategies or reduce accuracy to generate sub-optimal solutions quickly. In this work, we develop NO-LESS: a Near OptimaL CurtailmEnt Strategy Selection algorithm. NO-LESS is a novel Fully Polynomial Time Approximation Scheme (FPTAS) which determines bounded (near optimal) curtailment strategies in a small amount of time while simultaneously satisfying practical constraints on strategy switching overhead and curtailment fairness. We perform both theoretical analysis and practical evaluation to show that NO-LESS is a scalable solution for performing net load balancing through curtailment strategy selection in Micro Grids.

14 SOLAR ENERGY↗
DOE OSTI2018

PyDSS

PyDSS is a high level python interface for OpenDSS and provides the following functionalities 1] Object oriented programming 2] Dynamic visualization 3] Custom controls 4] Simulation parallelization 5] Exporting results 6] Improved Error logging 7] Communication interface

Latif, Aadil↗
DOE OSTI2019

PyDSS

PyDSS is a high level Python interface for OpenDSS and provides the following functionalities: 1] Object oriented programming, 2] Dynamic visualization, 3] Custom controls, 4] Simulation parallelization, 5] Exporting results, 6] Improved error logging, and 7] Communication interface. Documentation on installation, setup and examples can be found here https://nrel.github.io/PyDSS/index.html

Latif, Aadil↗