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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Resonant x-ray absorption of strong-field-ionized CF 3 Br

We report on an experimental and theoretical study of strong-field laser ionization of CF 3 Br followed by resonant x-ray absorption at the Br K-edge. Distinct 1s -> 4p, 5p Rydberg transitions of Br q+ (q = 1-4) atomic ions are observed and identified with Hartree-Fock-Slater and relativistic configuration interaction calculations. Time-dependent density functional theory and ab initio molecular dynamics calculations were performed to simulate the dissociative ionization process and the molecular orbitals for the q = 1-4 charge states. Measurements were made with both parallel and perpendicular linear polarizations of the laser and x-rays, but dichroism was not observed, indicating negligible alignment by the laser ionization process. This result is explained by calculations on atomic Br and the molecular simulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Robustness of slow contraction to cosmic initial conditions

We present numerical relativity simulations of cosmological scenarios in which the universe is smoothed and flattened by undergoing a phase of slow contraction and test their sensitivity to a wide range of initial conditions. Our numerical scheme enables the variation of all freely specifiable physical quantities that characterize the initial spatial hypersurface, such as the initial shear and spatial curvature contributions as well as the initial field and velocity distributions of the scalar that drives the cosmological evolution. In particular, we include initial conditions that are far outside the perturbative regime of the well-known attractor scaling solution. We complement our numerical results by analytically performing a complete dynamical systems analysis and show that the two approaches yield consistent results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Beryllium-driven structural evolution at the divertor surface

Erosion of the beryllium first wall material in tokamak reactors has been shown to result in transport and deposition on the tungsten divertor. Experimental studies of beryllium implantation in tungsten indicate that mixed W–Be intermetallic deposits can form, which have lower melting temperatures than tungsten and can trap tritium at higher rates. To better understand the formation and growth rate of these intermetallics, we performed cumulative molecular dynamics (MD) simulations of both high and low energy beryllium deposition in tungsten. In both cases, a W–Be mixed material layer (MML) emerged at the surface within several nanoseconds, either through energetic implantation or a thermally-activated exchange mechanism, respectively. While some ordering of the material into intermetallics occurred, fully ordered structures did not emerge from the deposition simulations. Targeted MD simulations of the MML to further study the rate of Be diffusion and intermetallic growth rates indicate that for both cases, the gradual re-structuring of the material into an ordered intermetallic layer is beyond accessible MD time scales(≤1 μs). However, the rapid formation of the MML within nanoseconds indicates that beryllium deposition can influence other plasma species interactions at the surface and begin to alter the tungsten material properties. Therefore, beryllium deposition on the divertor surface, even in small amounts, is likely to cause significant changes in plasma-surface interactions and will need to be considered in future studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Flow and thermal modelling of the argon volume in the DarkSide-20k TPC

The DarkSide-20k dark matter experiment, currently under construction at LNGS, features a dual-phase time projection chamber (TPC) with a ∼ 50 t argon target from an underground well. At this scale, it is crucial to optimise the argon flow pattern for efficient target purification and for fast distribution of internal gaseous calibration sources with lifetimes of the order of hours. To this end, we have performed computational fluid dynamics simulations and heat transfer calculations. The residence time distribution shows that the detector is well-mixed on time-scales of the turnover time (∼ 40 d). Notably, simulations show that despite a two-order-of-magnitude difference between the turnover time and the half-life of 83m Kr of 1.83 h, source atoms have the highest probability to reach the centre of the TPC 13 min after their injection, allowing for a homogeneous distribution before undergoing radioactive decay. We further analyse the thermal aspects of dual-phase operation and define the requirements for the formation of a stable gas pocket on top of the liquid. We find a best-estimate value for the heat transfer rate at the liquid-gas interface of 62 W with an upper limit of 144 W and a minimum gas pocket inlet temperature of 89 K to avoid condensation on the acrylic anode. This study also informs the placement of liquid inlets and outlets in the TPC. The presented techniques are widely applicable to other large-scale, noble-liquid detectors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Numerical methodology for treating static and dynamic dislocation problems near a free surface

Abstract Simulation of dislocation dynamics enables researchers and scientists to explore the plastic behavior of crystalline materials under loading. Analytic solutions for the stress field due to a linear dislocation segment near a free surface are case-specific, e.g. dealing with either a horizontal segment or a vertical segment, and therefore hard to implement in time-dependent dislocation dynamics simulations as different dislocation segments could be differently oriented. This article presents a generalized numerical framework to find the stress field beneath a free surface due to the presence of a dislocation segment. The framework can be expanded to non-flat surfaces. Also, three-dimensional discrete dislocation dynamics simulations are performed here, which clearly show the effect of free surfaces on the flow stress of a material.

Siddique, Abu Bakar↗
DOE OSTI2024

Impact of composition and symmetry energy on the temperature of quasiprojectiles simulated with antisymmetrized molecular dynamics

The equation of state describes the emergent physical properties of matter. Experimental data is needed to help constrain the equation of state for nuclear matter. These constraints can help distinguish between an “asy-stiff” and an “asy-soft” equation of state, which has astrophysical implications. One path to help constrain the models is to analyze the nuclear caloric curve; some experiments have shown dependence on neutron excess, and may thus be sensitive to the asymmetry. A difference in the caloric curve based on the asymmetry of the reconstructed quasiprojectile (QP) had been observed using 70 Zn on 70 Zn at 35 MeV/nucleon taken with the NIMROD array. Antisymmetrized molecular dynamics calculations were performed for the same system and deexcited with gemini++. Both Gogny (asy-soft) and Gogny-as (asy-stiff) data sets were generated. The particles were then filtered based on detector geometric acceptance and thresholds. From the accepted particles, the excitation energy and temperature were calculated in the same way as for experimental data. Additionally, filter effects on the observed nuclear caloric curves were investigated. A tendency for the asy-stiff nuclear caloric curves to have higher temperatures than their asy-soft counterparts was observed for a number of probes. In addition, some probes may show sensitivity to the reconstructed composition of the QP, but this is inconclusive due to high statistical fluctuations and a large dependence on the exact method of event selection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Cyclic phase transition of substrate-modulated two-dimensional dusty plasma driven by gyroscopic forces

Langevin dynamical simulations are performed to investigate the formation of clusters and voids of a two-dimensional periodic substrate (2DPS)-modulated two-dimensional dusty plasma (2DDP) driven by a gyroscopic force. It is discovered that, as the frequency of the gyroscopic force decreases gradually, the substrate-modulated 2DDP undergoes the cyclic transition between the ordered cluster and void phases. Between the observed ordered cluster and void phases, the studied 2DDP exhibits a more uniform arrangement of particles. The discovered cyclic transition is attributed to the symmetry of the time-averaged potential landscape induced by the 2DPS in the reference frame of the moving particle, as confirmed by superimposing the particle locations on the effective potential landscape under various conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Locating the Source of Forced Oscillations in Transmission Power Grids

A forced oscillation event in power grids refers to a state where malfunctioning or abnormally operating equipment causes persisting periodic disturbances in the system. While power grids are designed to damp most perturbations during standard operations, some of them can excite normal modes of the system and cause significant energy transfers across the system, creating large oscillations thousands of miles away from the source. Localization of the source of such disturbances remains an outstanding challenge due to a limited knowledge of the system parameters outside of the zone of responsibility of system operators. Here, we propose a new method for locating the source of forced oscillations that addresses this challenge by performing a simultaneous dynamic model identification using a principled maximum likelihood approach. We illustrate the validity of the algorithm on a variety of examples where forcing leads to resonance conditions in the system dynamics. Our results establish that an accurate knowledge of system parameters is not required for a successful inference of the source and frequency of a forced oscillation. We anticipate that our method will find a broader application in general dynamical systems that can be well described by their linearized dynamics over short periods of time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗
DOE OSTI2024

A Solution Method for the Filtered Lifting Line Theory

The filtered lifting line theory presents a continuous form of the inviscid momentum equations of flow over a lifting device, such as a wing or rotor blade, using body forces without mathematical singularities. This theory is also consistent with an actuator line representation of a lifting device. In this work, we present a reformulation of the equations in terms of the local flow angle along the line, which allows solving the stand-alone equations using multivariate root-finding algorithms. This approach can be used to obtain a fast, computationally inexpensive solution of the loading distribution along a wing without the need to perform computational fluid dynamic simulations. We study the requirements in terms of resolution in the spanwise direction and establish the criteria for spacing and minimum amount of points required along the blade to obtain converged solutions. The solutions are compared to results from large-eddy simulations, and we observed excellent agreement with less than a percent difference in quantities along the blade between the methods.

17 WIND ENERGY↗
DOE OSTI2023

New Developments and Capabilities Within WEC-Sim

WEC-Sim is an open-source software for simulating wave energy converters and 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 and Sandia National Laboratories 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 the 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 a 2-year period from June 2020 to September 2022. New features described here 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 OSTI2023

Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism

We performed nonequilibrium molecular dynamics (NEMD) simulations and solvent permeation experiments to unravel the mechanism of water transport in reverse osmosis (RO) membranes. The NEMD simulations reveal that water transport is driven by a pressure gradient within the membranes, not by a water concentration gradient, in marked contrast to the classic solution-diffusion model. We further show that water molecules travel as clusters through a network of pores that are transiently connected. Permeation experiments with water and organic solvents using polyamide and cellulose triacetate RO membranes showed that solvent permeance depends on the membrane pore size, kinetic diameter of solvent molecules, and solvent viscosity. This observation is not consistent with the solution-diffusion model, where permeance depends on the solvent solubility. Motivated by these observations, we demonstrate that the solution-friction model, in which transport is driven by a pressure gradient, can describe water and solvent transport in RO membranes.

42 ENGINEERING↗
DOE OSTI2023

Electrochemical Residence Time Distribution as a Diagnostic Tool for Redox Flow Batteries

The fluid dynamic and electrochemical performance of redox flow batteries (RFBs) stems from the relationship between the flow field and the porous electrode, whose interplay determines how active species move and react during device operation. While characterization techniques, such as residence time distribution, offer insights into species mobility within a reactive volume for a traditional chemical reactor, electrochemical reactors also enable simultaneous measurement of the redox reactions, unlocking another dimension of analysis. Herein, we demonstrate how potentiodynamic measurements, using injections of electrolyte examined through moment analysis, can provide electrode-specific performance scaling relationships across a matrix of carbon paper and cloth electrodes with flow through and interdigitated flow fields. We further combine experimental campaigns with multiphysics simulations to demonstrate how electrode surface area can be estimated with this technique, which we then validate with activated and unactivated commercial carbon cloth electrodes. These studies reveal the multiscale observations that potentiodynamic measurements afford, augmenting existing electrochemical techniques for holistic electrochemical reactor diagnostics.

Electrochemistry↗
DOE OSTI2024

PyDynamicWindow v1

This software is developed for researchers to evaluate the energy performance of of dynamic windows in the world-wide climate, and this first version focuses on thermochromic windows. We bring new indicators (necessity level and recommendation index) to the evaluation system for thermochromic windows. We estimate the majority users of this software tool will be non-commercial academic researchers. But commercial companies can also use it to optimize their products and estimate where their product has the most promising market.

Gao, Yuan↗
DOE OSTI2020

An investigation into the potential for wind turbines to cause barotrauma in bats

The high rates of bat mortality caused by operating wind turbines is a concern for wind energy and wildlife stakeholders. One theory that explains the mortality is that bats are not only killed by impact trauma, but also by barotrauma that results from exposure to the pressure variations caused by rotating turbine blades. To date, no published research has calculated the pressure changes that bats may be exposed to when flying near wind turbines and then used these data to estimate the likelihood that turbines cause barotrauma in bats. To address this shortcoming, we performed computational fluid dynamics simulations of a wind turbine and analytical calculations of blade-tip vortices to estimate the characteristics of the sudden pressure changes bats may experience when flying near a utility-scale wind turbine. Because there are no data available that characterize the pressure changes that cause barotrauma in bats, we compared our results to changes in pressure levels that cause barotrauma and mortality in other mammals of similar size. This comparison shows that the magnitude of the low-pressures bats experience when flying near wind turbines is approximately 8 times smaller than the pressure that causes mortality in rats, the smallest mammal for which data are available. The magnitude of the high-pressures that bats may experience are approximately 80 times smaller than the exposure level that causes 50% mortality in mice, which have a body mass similar to several bat species that are killed by wind turbines. Further, our results show that for a bat to experience the largest possible magnitude of low- and high-pressures, they must take very specific and improbable flight paths that skim the surface of the blades. Even a small change in the flight path results in the bat being hit by the blade or experiencing a much smaller pressure change. Accordingly, if bats have a physiological response to rapid low- and high-pressure exposure that is similar to other mammals, we conclude that it is unlikely that barotrauma is responsible for a significant number of turbine-related bat fatalities, and that impact trauma is the likely cause of the majority of wind-turbine-related bat fatalities.

17 WIND ENERGY↗
DOE OSTI2022

Latent Space Simulation for Carbon Capture Design Optimization

The CO2 capture efficiency in solvent-based carbon capture systems (CCSs) critically depends on the gas-solvent interfacial area (IA), making maximization of IA a foundational challenge in CCS design. While the IA associated with a particular CCS design can be estimated via a computational fluid dynamics (CFD) simulation, using CFD to derive the IAs associated with numerous CCS designs is prohibitively costly. However, previous works such as Deep Fluids (Kim et al., 2019) show that large simulation speed-ups and low error are achievable by replacing CFD simulators with neural-network (NN) surrogates that mimic the CFD simulation process. This raises the possibility for a fast, accurate replacement for a CFD simulator, and thus computationally feasible IA-based CCS-design optimization. As such, here, we explore whether an existing NN-surrogate approach (and variants we develop) can successfully be applied to our complex carbon-capture CFD simulations, with the ultimate goal of obtaining a fast and accurate simulator for our CCS-design application. Our experiments build on the Deep Fluids approach and find that resulting surrogates can produce large speed ups (4000x) while maintaining IA relative errors as low as 4% on unseen CCS configurations (interpolating between configurations seen during training). Thus, despite less faithfulness to the underlying physics of the problem, NN surrogates may be a promising tool for our CCS design optimization problem. Notably, though, the Deep Fluids approach has limitations for our application (such as model non-transferability to CCS-packing changes), which we discuss. We conclude with potential directions for future work that may, like innovations we introduced here (e.g., transformer-based dynamics prediction), improve performance on our complicated dataset of CCS CFD simulations.

AI Surrogate Simulation, Carbon Capture, design op↗
DOE OSTI2022

Improved Electrostatic Design of the Jefferson Lab 300 kV DC Photogun and the Minimization of Beam Deflection

An electron beam with high bunch charge and high repetition rate is required for electron cooling of the ion beam to achieve the high luminosity required for the proposed electron-ion colliders. An improved design of the 300 kV DC high voltage photogun at Jefferson Lab was incorporated toward overcoming the beam loss and space charge current limitation experienced in the original design. To reach the bunch charge goal of ~ few nC within 75 ps bunches, the existing DC high voltage photogun electrodes and anode-cathode gap were modified to increase the longitudinal electric field (Ez) at the photocathode. The anode-cathode gap was reduced to increase the Ez at the photocathode, and the anode aperture was spatially shifted with respect to the beamline longitudinal axis to minimize the beam deflection introduced by the geometric asymmetry of the inverted insulator photogun. The electrostatic design and beam dynamics simulations were performed to determine the required modification. Beam-based measurement from the modified gun confirmed the reduction of the beam deflection, which is presented in this contribution.

Mamun, M. A.↗
DOE OSTI2020

Studies of Beam Intensity Effects in Fermilab Booster Synchrotron. Part II: Beam Emittance Evolution

Detrimental beam dynamics effects limit performance of high intensity rapid cycling synchrotrons (RCS) such as the 8 GeV Fermilab Booster. Here we report the results of comprehensive studies of various beam intensity dependent effects in the Booster. In the previous publication we presented the dependencies of the Booster beam intensity losses on the total number of protons per pulse and on key operational parameters such as the machine tunes and chromaticities. Here we discuss two methods of the Booster beam emittance measurements (the multi-wires proportional chambers and the ionization profile monitors), analyze the intensity dependent emittance growth effects and discuss the ultimate performance of the machine now and after foreseen and proposed upgrades.

43 PARTICLE ACCELERATORS↗