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Graf, Peter

Publications and source records attributed to Graf, Peter.

53 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis

To extend materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of transformation kinetics to lower energy structures is essential. Herein we focus on diffusionless polymorphic transformations and investigate routes to assess their kinetics using solely crystallographic arguments. As part of this investigation we developed a general algorithm to map crystal structures onto each other, and ascertain the low-energy (fast-kinetics) transformation pathways between them. Pathways with minimal dissociation of chemical bonds, along which the number of bonds (in ionic systems the first-shell coordination) does not decrease below that in the end structures, are shown to always be the fast-kinetics pathways. These findings enable the rapid assessment of the kinetics of polymorphic transformation and the identification of long-lived metastable structures. In conclusion, the utility is demonstrated on a number of transformations including those between high-pressure SnO 2 phases, which lack a detailed atomic-level understanding.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Computational Design of Batteries from Materials to Systems

Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.

25 ENERGY STORAGE↗
DOE OSTI2017

DEPRECATED LaDa™ [SWR-12-10]

DEPRECATED This repository was archived by the owner on Apr 24, 2023. It is now read-only.High-Throughput software platform to create/launch/analyze physics-related calculations. The front-end is a python API which allows the user to create any conceivable first-principles physics calculation. Is is coupled to an ipython interface to launch and retrieve large number of calculations. It was successfully used in high-throughput calculations of point defect formation enthalpies, compound formation enthalpies, and a genetic algorithm search of direct-gap silicon/germanium structures.

d'Avezac, Mayeul↗
DOE OSTI2017

Uncertainty propagation through an aeroelastic wind turbine model using polynomial surrogates

Polynomial surrogates are used to characterize the energy production and lifetime equivalent fatigue loads for different components of the DTU 10 MW reference wind turbine under realistic atmospheric conditions. The variability caused by different turbulent inflow fields are captured by creating independent surrogates for the mean and standard deviation of each output with respect to the inflow realizations. A global sensitivity analysis shows that the turbulent inflow realization has a bigger impact on the total distribution of equivalent fatigue loads than the shear coefficient or yaw miss-alignment. The methodology presented extends the deterministic power and thrust coefficient curves to uncertainty models and adds new variables like damage equivalent fatigue loads in different components of the turbine. These surrogate models can then be implemented inside other work-flows such as: estimation of the uncertainty in annual energy production due to wind resource variability and/or robust wind power plant layout optimization. It can be concluded that it is possible to capture the global behavior of a modern wind turbine and its uncertainty under realistic inflow conditions using polynomial response surfaces. In conclusion, the surrogates are a way to obtain power and load estimation under site specific characteristics without sharing the proprietary aeroelastic design.

17 WIND ENERGY↗
DOE OSTI2017

Optimization of wind plant layouts using an adjoint approach

Abstract. Using adjoint optimization and three-dimensional steady-state Reynolds-averaged Navier–Stokes (RANS) simulations, we present a new gradient-based approach for optimally siting wind turbines within utility-scale wind plants. By solving the adjoint equations of the flow model, the gradients needed for optimization are found at a cost that is independent of the number of control variables, thereby permitting optimization of large wind plants with many turbine locations. Moreover, compared to the common approach of superimposing prescribed wake deficits onto linearized flow models, the computational efficiency of the adjoint approach allows the use of higher-fidelity RANS flow models which can capture nonlinear turbulent flow physics within a wind plant. The steady-state RANS flow model is implemented in the Python finite-element package FEniCS and the derivation and solution of the discrete adjoint equations are automated within the dolfin-adjoint framework. Gradient-based optimization of wind turbine locations is demonstrated for idealized test cases that reveal new optimization heuristics such as rotational symmetry, local speedups, and nonlinear wake curvature effects. Layout optimization is also demonstrated on more complex wind rose shapes, including a full annual energy production (AEP) layout optimization over 36 inflow directions and 5 wind speed bins.

17 WIND ENERGY↗
DOE OSTI2017

Advances in the Assessment of Wind Turbine Operating Extreme Loads via More Efficient Calculation Approaches

A new adaptive stratified importance sampling (ASIS) method is proposed as an alternative approach for the calculation of the 50 year extreme load under operational conditions, as in design load case 1.1 of the the International Electrotechnical Commission design standard. ASIS combines elements of the binning and extrapolation technique, currently described by the standard, and of the importance sampling (IS) method to estimate load probability of exceedances (POEs). Whereas a Monte Carlo (MC) approach would lead to the sought level of POE with a daunting number of simulations, IS-based techniques are promising as they target the sampling of the input parameters on the parts of the distributions that are most responsible for the extreme loads, thus reducing the number of runs required. We compared the various methods on select load channels as output from FAST, an aero-hydro-servo-elastic tool for the design and analysis of wind turbines developed by the National Renewable Energy Laboratory (NREL). Our newly devised method, although still in its infancy in terms of tuning of the subparameters, is comparable to the others in terms of load estimation and its variance versus computational cost, and offers great promise going forward due to the incorporation of adaptivity into the already powerful importance sampling concept.

17 WIND ENERGY↗
DOE OSTI2016

Energy Storage Annual Progress Report for FY15

The Energy Storage research and development (R&D) subprogram within the DOE Vehicle Technologies Office (VTO) provides support and guidance for projects focusing on batteries for plug-in electric vehicles (PEVs) in support of the EV Everywhere Grand Challenge. PEVs could have a significant impact on the nation's goal of reducing dependence on imported oil and gaseous pollutant emissions. The Energy Storage program targets overcoming technical barriers to enable market success, including: (1) significantly reducing battery cost; (2) increasing battery performance (power, energy, durability); (3) reducing battery weight and volume; and (4) increasing battery tolerance to abusive conditions such as short circuit, overcharge, and crush. The National Renewable Energy Laboratory (NREL) supports the VTO's Energy Storage program by evaluating the thermal performance of cells and packs, developing electrochemical-thermal models to accelerate the design cycle for developing batteries, investigating the behavior of lithium-ion batteries under abuse conditions such as crush, enhancing the durability of electrodes by coatings such as atomic layer deposition, synthesis of materials for higher energy density batteries, and conducting techno-economic analysis of batteries in various electric-drive vehicles. This report describes the progress made by NREL on the research and development projects funded by the DOE VTO Energy Storage subprogram in FY15.

25 ENERGY STORAGE↗
DOE OSTI2016

Optimization under Uncertainty of Site-Specific Turbine Configurations: Preprint

Uncertainty affects many aspects of wind energy plant performance and cost. In this study, we explore opportunities for site-specific turbine configuration optimization that accounts for uncertainty in the wind resource. As a demonstration, a simple empirical model for wind plant cost of energy is used in an optimization under uncertainty to examine how different risk appetites affect the optimal selection of a turbine configuration for sites of different wind resource profiles. If there is unusually high uncertainty in the site wind resource, the optimal turbine configuration diverges from the deterministic case and a generally more conservative design is obtained with increasing risk aversion on the part of the designer.

17 WIND ENERGY↗
DOE OSTI2016

Wind farm turbine type and placement optimization

The layout of turbines in a wind farm is already a challenging nonlinear, nonconvex, nonlinearly constrained continuous global optimization problem. Here we begin to address the next generation of wind farm optimization problems by adding the complexity that there is more than one turbine type to choose from. The optimization becomes a nonlinear constrained mixed integer problem, which is a very difficult class of problems to solve. Furthermore, this document briefly summarizes the algorithm and code we have developed, the code validation steps we have performed, and the initial results for multi-turbine type and placement optimization (TTP_OPT) we have run.

17 WIND ENERGY↗
DOE OSTI2016

Framework for Unified Systems Engineering and Design of Wind Plants (FUSED-Wind) cost models and case analyzer [SWR-14-25]

Framework for Unified Systems Engineering and Design of Wind Plants ( FUSED-Wind) is an open-source framework for multi-disciplinary optimisation and analysis (MDAO) of wind energy systems, developed jointly by DTU and NREL. The framework is designed as an extension to the NASA developed OpenMDAO, and defines key I/O elements and methods necessary for wiring together different simulation codes in order to achieve a system level analysis capability of wind turbine plants with multiple levels of fidelity. NREL and DTU have developed independent interfaces to their respective simulation codes and cost models (e.g. FAST/CCBlade, HAWC2/BECAS) with the aim of offering an environment where these codes can be used interchangeably. The open source nature of the framework enables third parties to develop interfaces to their own tools, either replacing or extending those offered by DTU and NREL.

Dykes, Katherine↗
DOE OSTI2016

WISDEM® (Wind-Plant Integrated System Design and Engineering Model) [SWR-14-05]

The Wind-Plant Integrated System Design and Engineering Model (WISDEM®) is a set of models for assessing overall wind plant cost of energy (COE). The models use wind turbine and plant cost and energy production as well as financial models to estimate COE and other wind plant system attributes. WISDEM® is accessed through Python, is built using OpenMDAO, https://openmdao.org/, and uses several sub-models that are also implemented within OpenMDAO. These sub-models can be used independently but they are required to use the overall WISDEM® turbine design capability. Please install all of the pre-requisites prior to installing WISDEM® by following the directions below. For additional information about the NWTC effort in systems engineering that supports WISDEM® development, please visit the official NREL systems engineering for wind energy website. https://www.nlr.gov/wind/systems-engineering

Ning, S.Andrew↗
DOE OSTI2016

pyDAKOTA (Dakota Driver) [SWR-13-16]

pyDAKOTA is an interface to Sandia Laboratory's Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) analysis suite. Allows for users to construct DAKOTA input, feed the input to DAKOTA, and for DAKOTA to call a python object with a "dakota_callback" function for function evaluations. This allows for a light-weight custom python interface to DAKOTA. This is intended to be used with the OpenMDAO dakota driver Author: NREL WISDEM Team

Graf, Peter↗
DOE OSTI2015

STREAMM-tools (Simulation Toolkit for Renewable Energy Advanced Materials Modeling) [SWR-15-29]

The Simulation Toolkit for Renewable Energy and Advanced Materials Modeling (STREAMM) is a python package that generates structures and input files for quantum chemical and molecular dynamics codes. STREAMM does not directly conduct simulations rather it is meant to drive quantum chemical and molecular dynamics codes to allow for high-throughput computational analysis of materials. The STREAMM package is written for python2.7 (https://www.python.org/download/releases/2.7/) and incorporates some of the core modules from the pymatgen (http://pymatgen.org/) code.

Sides, Scott↗
DOE OSTI2014

Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS

We investigated the dependence of absolute SnS band-edge energies on surface orientation using density functional theory and GW method for all surfaces with Miller indices $-3 ≤ h,k,l ≤ 3$ and found variations as large as 0.9 eV as a function of ($hkl$). Variations of this magnitude may affect significantly the performance of photovoltaic devices based on polycrystalline SnS thin-films and, in particular, may contribute to the relatively low measured open circuit voltage of SnS solar cells. X-ray diffraction measurements confirm that our thermally evaporated SnS films exhibit a wide distribution of different grain orientations, and the results of Kelvin force microscopy support the theoretically predicted variations of the absolute band-edge energies.

36 MATERIALS SCIENCE↗