SEARCH · Engineering Papers

Results for “Energy Simulation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,513 records · Page 84

All sources NASA NTRS DOE OSTI

DOE OSTI2019

Experimental and numerical comparisons of a dual-flap floating oscillating surge wave energy converter in regular waves

The floating oscillating surge wave energy converter (FOSWEC) is a wave energy converter that was designed, built, and tested to develop an open-access data set for the purpose of numerical model validation. Here, this paper details the experimental testing of the 1:33-scale FOSWEC in a directional wave basin, and compares experimental data to numerical simulations using the wave energy converter simulator (WEC-Sim) open-source code. The FOSWEC consists of a floating platform moving in heave, pitch, and surge, and two pitching flaps. Power is extracted through relative motion between each of the flaps and the platform. The device was designed to constrain different degrees of freedom so that it could be configured into a variety of operating conditions with varying dynamics. The FOSWEC was tested in a range of different conditions including: static offset, free decay, forced oscillation, wave excitation, and dynamic response to regular waves. In this paper, results from the range of experimental tests are presented and compared to numerical simulations using the WEC-Sim code.

16 TIDAL AND WAVE POWER↗

DOE OSTI2014

Rare event molecular dynamics simulations of plasma induced surface ablation

The interaction of thermal Ar plasma particles with Si and W surfaces is modeled using classical molecular dynamics (MD) simulations. At plasma energies above the threshold for ablation, the ablation yield can be calculated directly from MD. For plasma energies below threshold, the ablation yield becomes exponentially low, and direct MD simulations are inefficient. Instead, we propose an integration method where the yield is calculated as a function of the Ar incident kinetic energy. Subsequent integration with a Boltzmann distribution at the temperature of interest gives the thermal ablation yield. At low plasma temperatures, the ablation yield follows an Arrhenius form in which the activation energy is shown to be the threshold energy for ablation. Interestingly, equilibrium material properties, including the surface and bulk cohesive energy, are not good predictors of the threshold energy for ablation. The surface vacancy formation energy is better, but is still not a quantitative predictor. An analysis of the trajectories near threshold shows that ablation occurs by different mechanisms on different material surfaces, and both the mechanism and the binding of surface atoms determine the threshold energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

High-Fidelity and High-Performance Computational Simulations for Rapid Design Optimization of Sulfur Thermal Energy Storage

Industrial process heating (IPH) accounts for approximately 70% of US manufacturing energy use and is primarily produced by fossil fuel combustion. Approximately 1500 TWht (approximately 60%) of IPH demand is in the temperature range of 100-300. Industrial applications in this temperature range include drying, hydrothermal processing, thermal enhanced oil recovery, food and beverage, bioethanol production, etc. Cost-effective thermal energy storage (TES) that increases the utilization of waste and renewable heat (solar, geothermal, etc.) could provide significant energy savings and reliable heat sources, decrease emissions, and increase US manufacturing competitiveness through reductions in fuel consumption. TES development has historically been dominated by technologies suitable for deployment with concentrating solar power (CSP). State-of-the-art thermal storage deployed commercially with power tower CSP plants uses a 60%/40% NaNO3/KNO3 molten salt and operates between temperatures of approximately 280 degrees Celsius and 570 degrees Celsius using a two-tank configuration. However, these nitrate salts are unsuitable for operation outside of this temperature range due to a high freezing point of approximately 220 degrees Celsius, and limits on high-temperature salt stability and corrosion resistance of containment alloys. Other materials being investigated for TES include those based on: (1) sensible energy storage (various molten salt compositions, inert solid particles, rocks or pebble beds, sulfur, water, concrete, graphite, etc.), (2) latent energy storage in materials that undergo solid-liquid phase change at relevant temperatures (organic materials for low-temperature applications, inorganic salts and/or metals for high-temperature applications), or (3) thermochemical energy storage (hydrides, hydroxides, carbonates, metal oxides, etc.). The application temperature and challenges pertaining to storage material and/or containment cost, energy density, long-term thermal and cyclic stability, and charge/discharge heat transfer effectiveness drive material selection for a given IPH or electricity generation application. Sulfur is a cheap commodity at $80/ton compared to $1100 - 1300/ton for conventional salts. When using a metric of storage cost per kWh, sulfur costs around 2-3 $/kWh. Previous sulfur TES development focused on high temperature (>600 degrees) concentrated solar power applications with sulfur encapsulated in pipes and flow of gaseous HTF (air) in the shell side. However, for lower-temperature IPH applications in the range of approximately 100-300 degrees Celsius Element 16 adopted a compact and scalable TES design with molten sulfur in the shell and HTF pipes submerged in the molten sulfur bath. The low-cost molten sulfur TES for dispatchable IPH has deployment potential for broad applications. The spatial and temporal evolution of the HTF and sulfur temperature is critical to the TES system performance, and thus detailed modeling can improve understanding of the performance and facilitate design improvements. Using high performance computing and computational fluid dynamics (CFD) a low-cost molten sulfur thermal energy storage (TES) system for industrial process heating (IPH) applications was developed. The unique challenges in CFD modeling of sulfur TES are the sharp property changes of sulfur relevant to the working temperatures. Above 159, liquid sulfur undergoes polymerization, and the viscosity of sulfur rapidly increases by several orders of magnitude between 159 degrees Celsius and 188 degrees Celsius, followed by a decrease in viscosity beyond 188 degrees Celsius due to thermal bound dissociation. In addition, various concentrations of H2S impurities can also modify sulfur viscosity. This numerical challenge is especially relevant to transient simulation of the sulfur TES charging and discharging processes as the extreme property variations limit the applicability of traditional heat transfer correlations. Transient CFD simulations including the temperature-dependent sulfur properties and geometric complexity of the TES design were used to predict the effect of natural convection during charging and discharging on the heat transfer process, sulfur temperature uniformity, charge/discharge rates, and performance of the storage devices. The CFD model was validated with experimental results for a full charge and discharge cycle. The work will show 3D and 2D simulation comparisons aimed to facilitate rapid design iterations and a machine learning based design optimization approach.

CFD↗

DOE OSTI2025

Modeling Volumetric Energy Deposition-driven Rayleigh-Taylor Instability

The goal of this work is to simulate a volumetric energy deposition (VED) driven Rayleigh-Taylor instability (RTI). Efforts will focus on simulating effects observed in two-fluid VED-driven RTI experiments. The VED triggers the RTI by changing the density of the fluids through time, hence a variable Atwood number is achieved. While initially stable (heavier fluid on the bottom), the microwave heating creates a density inversion and leads to a RTI. We hope to explore the mechanisms in VED-driven RTI and see how initial perturbations change the dynamics of growth. This work will primarily focus on early-time behavior but will also include steps towards simulating late-time nonlinear behavior.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Learning from the density to correct total energy and forces in first principle simulations

We propose a new molecular simulation framework that combines the transferability, robustness, and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learning model. The key to achieve this mix is to use a standard density functional theory (DFT) simulation as a preprocessor for the atomic and molecular information, obtaining a good quality electronic density. General, symmetry preserving, atom-centered electronic descriptors are then built from this density to train a neural network to correct the baseline DFT energies and forces. These electronic descriptors encode much more information than local atomic environments, allowing a simple neural network to reach the accuracy required for the problem of study at a negligible additional cost. The balance between accuracy and efficiency is determined by the baseline simulation. This is shown in results where high level quantum chemical accuracy is obtained for simulations of liquid water at standard DFT cost or where high level DFT-accuracy is achieved in simulations with a low-level baseline DFT calculation at a significantly reduced cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Observation and Simulations of the Backsplash Effects in High-Energy Gamma-Ray Telescopes Containing a Massive Calorimeter

Beam test and simulation results are presented for a study of the backsplash effects produced in a high-energy gamma-ray detector containing a massive calorimeter. An empirical formula is developed to estimate the probability (per unit area) of backsplash for different calorimeter materials and thicknesses, different incident particle energies, and at different distances from the calorimeter. The results obtained are applied to the design of Anti-Coincidence Detector (ACD) for the Large Area Telescope (LAT) on the Gamma-ray Large Area Space Telescope (GLAST).

Moiseev, Alexander A.↗

NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

The environments experienced by vehicles upon entry into planetary atmospheres generally result in severe aerothermodynamic loading. These flows are characterized by the formation of strong shock waves, behind which high temperatures and non-equilibrium environments are generated, and the accurate prediction of internal energy relaxation and chemical kinetics becomes important. This manuscript focuses on the internal relaxation of the rotational energy of polyatomic molecules. Previous work has described the implementation of a discrete rotational energy model for diatomic molecules (linear rotators). Later, Gimelshein et. al extended this model to include polyatomic molecular internal energies. However, they did not include details on how to generate the particles at equilibrium conditions and centrifugal distortion was not included in their model. The purpose of the present study is to extend the afore-mentioned models to the treatment of discrete rotational energy in polyatomic molecules with the addition of centrifugal distortion. An overview of the background theory needed for the implementation of the model will be given followed by the model itself and verification of the model. For example, sampled versus Boltzmann distributions are compared in Figure 1 for CH3 (oblate rotator – two quantum numbers) and examples of thermal relaxation behavior for linear and non-linear rotators are presented in Figure 2. In addition, comparisons of thermophysical properties will be presented, as well as examples of adiabatic relaxation and application to hypersonic flow.

Rarefied Gas Dynamics↗

DOE OSTI2023

Design, modeling and simulation of nuclear-powered integrated energy systems with cascaded heating applications

Nuclear-renewable integrated energy systems (IES) consist of a variety of energy generation and conversion technologies and can be used to meet heterogeneous end uses (e.g., electricity, heat, and cooling demands). In addition to supply-demand balance, end-use heat demands usually require heat supply of certain temperature ranges. The effective and efficient utilization of heat produced within an IES is, therefore, a critical challenge. Here, this paper examines design options of an IES that includes heating processes of multiple temperature grades. We investigate a cascaded design configuration, where the remaining residual heat after high-grade heating processes [e.g., hydrogen production through high-temperature steam electrolysis (HTSE)] is recovered to meet the low-grade heating needs [e.g., district heating (DH)]. Additionally, a thermal energy storage system is integrated into the DH system to address the imbalance between heat supply and demand. This paper primarily focuses on the design and modeling of the proposed system and evaluates its operation with a 24-h transient process simulation using a DH demand profile with hourly resolution. The results indicate that the residual heat from the HTSE exhaust is insufficient for the DH demand, and additional topping heat directly from the reactor process steam is needed. Furthermore, the inclusion of thermal energy storage within the DH system provides the necessary balance between thermal generation and demand, thereby ensuring a consistent rated temperature of the DH supply water. This approach helps minimize the control actions needed on the reactor side.

08 HYDROGEN↗

NASA NTRS2013

Numerical Simulation of the Anomalous Transport of High-Energy Cosmic Rays in Galactic Superbubble

A continuous-time random-walk (CTRW) model to simulate the transport and acceleration of high-energy cosmic rays in galactic superbubbles has recently been put forward (Barghouty & Schnee 2102). The new model has been developed to simulate and highlight signatures of anomalous transport on particles' evolution and their spectra in a multi-shock, collective acceleration context. The superbubble is idealized as a heterogeneous region of particle sources and sinks bounded by a random surface. This work concentrates on the effects of the bubble's assumed astrophysical characteristics (cf. geometry and roughness) on the particles' spectra.

Barghouty, A. F.↗

DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

CompF2: Theoretical Calculations and Simulation Topical Group Report

This report summarizes the work of the Computational Frontier topical group on theoretical calculations and simulation for Snowmass 2021. We discuss the challenges, potential solutions, and needs facing six diverse but related topical areas that span the subject of theoretical calculations and simulation in high energy physics (HEP): cosmic calculations, particle accelerator modeling, detector simulation, event generators, perturbative calculations, and lattice QCD (quantum chromodynamics). The challenges arise from the next generations of HEP experiments, which will include more complex instruments, provide larger data volumes, and perform more precise measurements. Calculations and simulations will need to keep up with these increased requirements. The other aspect of the challenge is the evolution of computing landscape away from general-purpose computing on CPUs and toward special-purpose accelerators and coprocessors such as GPUs and FPGAs. These newer devices can provide substantial improvements for certain categories of algorithms, at the expense of more specialized programming and memory and data access patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Energy Conversion and Electron Acceleration and Transport in 3D Simulations of Solar Flares

Recent observations and simulations indicate that solar flares undergo extremely complex 3D evolution, making 3D particle transport models essential for understanding electron acceleration and interpreting flare emissions. In this study, we investigate this problem by solving Parker’s transport equation with 3D MHD simulations of solar flares. By examining energy conversion in the 3D system, we evaluate the roles of different acceleration mechanisms, including reconnection current sheet (CS), termination shock (TS), and supra-arcade downflows (SADs). We find that large-amplitude turbulent fluctuations are generated and sustained in the 3D system. The model results demonstrate that a significant number of electrons are accelerated to hundreds of keV and even a few MeV, forming power-law energy spectra. These energetic particles are widely distributed, with concentrations at the TS and in the flare looptop region, consistent with results derived from recent hard X-ray (HXR) and microwave (MW) observations. By selectively turning particle acceleration on or off in specific regions, we find that the CS and SADs effectively accelerate electrons to several hundred keV, while the TS enables further acceleration to MeV. However, no single mechanism can independently account for the significant number of energetic electrons observed. Instead, the mechanisms work synergistically to produce a large population of accelerated electrons. Our model provides spatially and temporally resolved electron distributions in the whole flare region and at the flare footpoints, enabling synthetic HXR and MW emission modeling for comparison with observations. These results offer important insights into electron acceleration and transport in 3D solar flare regions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

INVESTIGATING THE CONNECTION BETWEEN QUASI-PERIODIC OSCILLATIONS AND SPECTRAL COMPONENTS WITH NuSTAR DATA OF GRS 1915+105

Low-frequency quasi-periodic oscillations (QPOs) are commonly observed during the hard states of black hole binaries. Several studies have established various observational/empirical correlations between spectral parameters and QPO properties, indicating a close link between the two. However, the exact mechanism of generation of QPOs is not yet well understood. In this paper, we present our attempts to comprehend the connection between the spectral components and the low-frequency QPO (LFQPO) observed in GRS 1915+105 using the data from NuSTAR. Detailed spectral modeling as well as the presence of the LFQPO and its energy dependence during this observation have been reported by Miller et al. and Zhang et al., respectively. We investigate the compatibility of the spectral model and the energy dependence of the QPO by simulating light curves in various energy bands for small variation of the spectral parameters. The basic concept here is to establish the connection, if any, between the QPO and the variation of either a spectral component or a specific parameter, which in turn can shed some light on the origin of the QPO. We begin with the best-fit spectral model of Miller et al. and simulate the light curve by varying the spectral parameters at frequencies close to the observed QPO frequency in order to generate the simulated QPO. Furthermore we simulate similar light curves in various energy bands in order to reproduce the observed energy dependence of the rms amplitude of the QPO. We find that the observed trend of increasing rms amplitude with energy can be reproduced qualitatively if the spectral index is assumed to be varying with the phases of the QPO. Variation of any other spectral parameter does not reproduce the observed energy dependence.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗

DOE OSTI2017

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

ECsim-CYL: Energy Conserving Semi-Implicit particle in cell simulation in axially symmetric cylindrical coordinates

Based on the previously developed Energy Conserving Semi Implicit Method (ECsim) code, we present its cylindrical implementation, called ECsim-CYL, to be used for axially symmetric problems. The main motivation for the development of the cylindrical version is to greatly improve the computational speed by utilizing cylindrical symmetry. The ECsim-CYL discretizes the field equations in two-dimensional cylindrical coordinates using the finite volume method. For the particle mover, it uses a modification of ECsim’s mover for cylindrical coordinates by keeping track of all three components of velocity vectors, while only keeping radial and axial coordinates of particle positions. In this paper, we describe the details of the algorithm used in the ECsim-CYL and present a series of tests to validate the accuracy of the code including a wave spectrum in a homogeneous plasma inside a cylindrical waveguide and free expansion of a spherical plasma ball in vacuum. Finally, the ECsim-CYL retains the stability properties of ECsim and conserves the energy within machine precision, while accurately describing the plasma behavior in the test cases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

SU-C-201-07: Validation of a GATE Gamma Camera Model for the Siemens Symbia

Purpose: To develop a simulation model of a clinical gamma camera/SPECT system and to validate the model using experimental and published measurements from the clinical system. Methods: Geant4 Application for Tomographic Emission (GATE) was used to create a model of the Siemens Symbia gamma camera. A modular model was implemented that allows specifying combinations of crystal thickness (3/8”, 5/8”) and collimator (LEHR, MELP, HE). Shielding, energy resolution, intrinsic resolution, crystal thickness, and collimator properties were set based on manufacturer specifications. Validation of the model was performed by simulating NEMA 2007 gamma camera tests including spatial resolution and sensitivity for Tc99; these were compared with experimental and published data for the scanner. The simulated energy spectra of a Tc99 line source in acrylic blocks was visually compared with the corresponding experimental acquisition. For a 4 cm diameter sphere filled with Tc99, the attenuation maps were generated from simulation data, and the photopeak and scatter window were extracted from GATE output using ROOT to create DICOM files to use in the clinical reconstruction. Results: Simulated spatial resolutions for LEHR 3/8” crystal at 0, 10 cm, 10 cm (with scatter), and 30 cm were 4, 6.7, 7.9, and 14.5 mm FWHM; these were 9% less than published data. For 5/8” crystal the spatial resolutions were 4.5, 7.0, 8.5, and 14.7 mm FWHM; these were 4% to 10% less than published data. Simulated sensitivity was within 3.5% of published data for both LEHR 3/8” and 5/8”. The simulated energy spectra matched the photopeak and scatter window well, but did overestimate the counts below 90 keV. The simulated attenuation map and projection data were successfully reconstructed with the clinical software, and the passed visual inspection. Conclusions: Validation of a specific clinical scanner allows future studies of quantification accuracy for both planar and SPECT imaging. Research reported in this publication was supported by the National Cancer Institute of the National Institutes of Health under Award Number R01CA138986. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.

60 APPLIED LIFE SCIENCES↗