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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

New Developments and Capabilities Within WEC-Sim: Preprint

WEC-Sim is an open-source software for simulating wave energy converters, which has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (Sandia) within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with our latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1 which spans over a two year period from June 2020 to September 2022. New features to be described will include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗
DOE OSTI2016

Dark Energy Studies with LSST Image Simulations, Final Report

This grant funded the development and dissemination of the Photon Simulator (PhoSim) for the purpose of studying dark energy at high precision with the upcoming Large Synoptic Survey Telescope (LSST) astronomical survey. The work was in collaboration with the LSST Dark Energy Science Collaboration (DESC). Several detailed physics improvements were made in the optics, atmosphere, and sensor, a number of validation studies were performed, and a significant number of usability features were implemented. Future work in DESC will use PhoSim as the image simulation tool for data challenges used by the analysis groups.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes

In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner. This yields a mobile QM subsystem with contents that are continuously updated as needed. Here, we tailor the Hamiltonian adaptive many-body correction (HAMBC) proposed by Boreboom et al. [J. Chem. Theory Comput. 2016, 12, 3441] to the permuted AP (PAP) scheme. The treatments lead to the HAMBC-PAP method (HPAP), which both conserves energy and produces accurate solvation structures in the test of “water-in-water” model system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Investigating the Impact of Thickness, Calendering and Channel Structures of Printed Electrodes on the Energy Density of LIBs - 3D Simulation and Validation

Current lithium ion batteries (LIBs) are expensive and bulky, limited by relatively low charging rates. To increase the rate of charging and reduce weight, thin electrodes with high energy density are required. The increase in energy density can be achieved by several techniques including boosting electrolyte transport, high loading/utilization of active material, employing high conductive electrolytes and electrodes with advanced architectures, and increasing cell temperature. In this paper, a 3D physics-based electrochemical model of LIBs is developed in COMSOL simulation software for different thickness, calendering steps as well as channel structures (conical, cylindrical) to optimize the electrode design and in turn maximize volumetric energy density. The simulation results demonstrated that calendering the electrodes with high initial porosity increases the volumetric energy density of the cell. In addition, cylindrical channel structures with relatively lower edge-to-edge distance also results in increased volumetric energy density. The simulation results of the 3D model was validated by comparing it with experimental results.

improving volumetric energy density↗
DOE OSTI2020

Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

We present the first application of field programmable gate arrays (FPGAs) as new, customizable hardware architectures for carrying out fast and energy-efficient quantum dynamics simulations of large chemical/material systems. Instead of tailoring the software to fixed hardware, which is the typical case for writing quantum chemistry code for central processing units (CPUs) and graphics processing units (GPUs), FPGAs allow us to directly customize the underlying hardware (even at the level of specific electrical signals in the circuit) to give a truly optimized computational performance for quantum dynamics calculations. By offloading the most intensive and repetitive calculations onto an FPGA, we show that the computational performance of our real-time electron dynamics calculations can even exceed that of optimized commercial mathematical libraries running on high-performance GPUs. In addition to this impressive computational speedup, we show that FPGAs are immensely energy-efficient and consume 4 times less energy than modern GPU or CPU architectures. These energy savings are a practical and important metric for supercomputing centers (many of which exceed over $1 million in power costs alone), as exascale computing capabilities become more widespread and commonplace. Taken together, the implementation techniques and performance metrics of our study demonstrate that FPGAs could play a promising role in upcoming quantum chemistry and materials science applications, particularly for the acceleration and energy-efficient execution of quantum dynamics calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Chapter 8: Planning Tools to Simulate and Optimize Neighborhood Energy Systems

This section introduces different energy modeling tools available in Europe and the USA for community energy master planning process varying from strategic Urban Energy Planning to more detailed Local Energy Planning. Two modeling tools used for Energy Master Planning of primarily residential communities, the 3D city model with CityGML, and the Net Zero Planner tool developed for the US Department of Defense installations are described in more details.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2012

Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations

The binding properties of the protein-inhibitor complex of human immunodeficiency virus type 1 (HIV-1) protease with the inhibitor TMC-126 are investigated by combining computational alanine scanning (CAS) mutagenesis with binding free-energy decomposition (BFED). The calculated results demonstrate that the flap region (residues 38-58) and the active site region (residues 23-32) in HIV-1 protease contribute 63.72% of the protease to the binding of the inhibitor. In particular, the mechanisms for the interactions of key residues of these species are fully explored and analyzed. Interestingly, the regression analyses show that both CAS and BFED based on the generalized Born model yield similar results, with a correlation coefficient of 0.94. However, compared to CAS, BFED is faster and can decompose the per-residue binding free-energy contributions into backbone and sidechain contributions. The results obtained in this study are useful for studying the binding mechanism between receptor and ligand and for designing potent inhibitors that can combat diseases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). SMYD3 is a histone methyltransferase and plays an important role in transcriptional regulation in cell proliferation, cell cycle, and human carcinogenesis. Experimental measurements using the scintillation proximity assay show that the distributions of binding free energies from a large number of independent measurements exhibit non-normal properties. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to predict the binding free energies and to provide a detailed chemical insight into the nature of ligand-protein binding. Our results show that the 1-trajectory ESMACS protocol works well for the set of ligands studied here. Although one unexplained outlier exists, we obtain excellent statistical ranking across the set of compounds from the ESMACS protocol and good agreement between calculations and experiments for the relative binding free energies from the TIES protocol. ESMACS and TIES are again found to be powerful protocols for the accurate comparison of the binding free energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Energy Exascale Computational Fluid Dynamics Simulations With the Spectral Element Method

Development and application of the open-source GPU-based fluid-thermal simulation code, NekRS, are described. Time advancement is based on an efficient kth-order accurate timesplit formulation coupled with scalable iterative solvers. Spatial discretization is based on the high-order spectral element method (SEM), which affords the use of fast, low-memory, matrix-free operator evaluation. Further, recent developments include support for nonconforming meshes using overset grids and for GPU-based Lagrangian particle tracking. Results of large-eddy simulations of atmospheric boundary layers for wind-energy applications as well as extensive nuclear energy applications are presented.

42 ENGINEERING↗
DOE OSTI2023

Virtual Flow Solver - Geophysics: A 3D Incompressible Navier-Stokes Solver

Virtual Flow Solver - Geophysics (VFS-Geophysics) is a three-dimensional (3D) incompressible Navier-Stokes solver based on the Curvilinear Immersed Boundary (CURVIB) method. The CURVIB is a sharp interface type of immersed boundary (IB) method that enables the simulation of fluid flows in the presence of geometrically complex moving bodies. The CURVIB method can be applied to wind/MHK turbine simulations and energy applications. VFS-Geophysics is the result of many years of research work by several graduate students, post-docs, and research associates that have been involved in the Computational Hydrodynamics and Biofluids Laboratory directed by Professor Fotis Sotiropoulos. The preparation of the present manual has been supported by the U.S. Department of Energy (DE-EE 0005482).

16 TIDAL AND WAVE POWER↗