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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Discrete element simulation of Pebble Bed Reactors on graphics processing units

Prediction of pebble positions in a Pebble Bed Reactor (PBR) is necessary for both reactor physics and thermal hydraulics simulations as the arrangement of pebbles has a significant impact on the resulting core power, coolant flow, and fuel temperature. Knowledge of pebble movement as the fuel is cycled through the core is also critical for predicting the fuel residence time and subsequently, the fuel burnup. Simulation with the Discrete Element Method (DEM) can provide knowledge of both the fuel packing and the fuel movement during cycling. Previous works that have performed 3D full-core DEM simulation of PBRs have used simplified models that neglect reflector wall features. This work employs a graphics processing unit (GPU)-enabled DEM code, Project Chrono, to analyze the differences in pebble packing and pebble velocities between a simplified smooth PBR reflector and a more realistic reflector that includes circular wall features. Additionally, a sensitivity study is performed on the depth of the wall features to ensure that crystallization is prevented. Project Chrono is also validated for PBR cycling applications using experimental data. It is found that wall features with a depth of at least 0.5 pebble diameters significantly reduce crystallization in the near-wall region, leading to discrepancies in both packing fraction and pebble velocity in this region compared to the simplified reflector models. These discrepancies are found to lead to roughly a 5–10% difference in the prediction of the near-wall porosity and a 10% difference in the prediction of the velocity of pebbles near the wall. As a result of these discrepancies, it is suggested that future DEM simulations of PBRs include wall features to reduce modeling errors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A virtual simulator designed for collision prevention in proton therapy

Purpose: In proton therapy, collisions between the patient and nozzle potentially occur because of the large nozzle structure and efforts to minimize the air gap. Thus, software was developed to predict such collisions between the nozzle and patient using treatment virtual simulation. Methods: Three-dimensional (3D) modeling of a gantry inner-floor, nozzle, and robotic-couch was performed using SolidWorks based on the manufacturer’s machine data. To obtain patient body information, a 3D-scanner was utilized right before CT scanning. Using the acquired images, a 3D-image of the patient’s body contour was reconstructed. The accuracy of the image was confirmed against the CT image of a humanoid phantom. The machine components and the virtual patient were combined on the treatment-room coordinate system, resulting in a virtual simulator. The simulator simulated the motion of its components such as rotation and translation of the gantry, nozzle, and couch in real scale. A collision, if any, was examined both in static and dynamic modes. The static mode assessed collisions only at fixed positions of the machine’s components, while the dynamic mode operated any time a component was in motion. A collision was identified if any voxels of two components, e.g., the nozzle and the patient or couch, overlapped when calculating volume locations. The event and collision point were visualized, and collision volumes were reported. Results: All components were successfully assembled, and the motions were accurately controlled. The 3D-shape of the phantom agreed with CT images within a deviation of 2 mm. Collision situations were simulated within minutes, and the results were displayed and reported. Conclusions: The developed software will be useful in improving patient safety and clinical efficiency of proton therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

The role of MHD in 3D aspects of massive gas injection

Simulations of massive gas injection for disruption mitigation in DIII-D are carried out to compare the toroidal peaking of radiated power for the cases of one and two gas jets. The radiation toroidal peaking factor (TPF) results from a combination of the distribution of impurities and the distribution of heat flux associated with the n = 1 mode. When we ignored the effects of strong uni-directional neutral beam injection and rotation present in the experiment, the injected impurities were found to spread helically along field lines preferentially toward the high-field-side, which is explained in terms of a nozzle equation. Thus when considering the plasma rest frame, reversing the current direction also reverses the toroidal direction of impurity spreading. During the pre-thermal quench phase of the disruption, the toroidal peaking of radiated power is reduced in a straightforward manner by increasing from one to two gas jets. But, during the thermal quench phase, reduction in the TPF is achieved only for a particular arrangement of the two gas valves with respect to the field line pitch. Particularly, the relationship between the two valve locations and the 1/1 mode phase is critical, where gas valve spacing that is coherent with 1/1 symmetry effectively reduces TPF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Radiation GRMHD simulations of M87: funnel properties and prospects for gap acceleration

Here, we use the public code EBHLIGHT to carry out 3D radiative general relativistic magnetohydrodynamics (GRMHD) simulations of accretion on to the supermassive black hole in M87. The simulations self-consistently evolve a frequency-dependent Monte Carlo description of the radiation field produced by the accretion flow. We explore two limits of accumulated magnetic flux at the black hole (SANE and MAD), each coupled to several subgrid prescriptions for electron heating that are motivated by models of turbulence and magnetic reconnection. We present convergence studies for the radiation field and study its properties. We find that the near-horizon photon energy density is an order of magnitude higher than is predicted by simple isotropic estimates from the observed luminosity. The radially dependent photon momentum distribution is anisotropic and can be modeled by a set of point-sources near the equatorial plane. We draw properties of the radiation and magnetic field from the simulation and feed them into an analytic model of gap acceleration to estimate the very high energy (VHE) γ-ray luminosity from the magnetized jet funnel, assuming that a gap is able to form. We find luminosities of $\rm \sim 10^{41} \, erg \, s^{-1}$ for MAD models and $\rm \sim 2\times 10^{40} \, erg \, s^{-1}$ for SANE models, which are comparable to measurements of M87’s VHE flares. The time-dependence seen in our calculations is insufficient to explain the flaring behaviour. Our results provide a step towards bridging theoretical models of near-horizon properties seen in black hole images with the VHE activity of M87.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

ON THE OBSERVATION AND SIMULATION OF SOLAR CORONAL TWIN JETS

We present the first observation, analysis, and modeling of solar coronal twin jets, which occurred after a preceding jet. Detailed analysis on the kinetics of the preceding jet reveals its blowout-jet nature, which resembles the one studied in Liu et al. However, the erupting process and kinetics of the twin jets appear to be different from the preceding one. Lacking detailed information on the magnetic fields in the twin jet region, we instead use a numerical simulation using a three-dimensional (3D) MHD model as described in Fang et al., and find that in the simulation a pair of twin jets form due to reconnection between the ambient open fields and a highly twisted sigmoidal magnetic flux, which is the outcome of the further evolution of the magnetic fields following the preceding blowout jet. Based on the similarity between the synthesized and observed emission, we propose this mechanism as a possible explanation for the observed twin jets. Combining our observation and simulation, we suggest that with continuous energy transport from the subsurface convection zone into the corona, solar coronal twin jets could be generated in the same fashion addressed above.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

Modeling and Simulation of Shuttle Launch and Range Operations

The simulation and modeling test bed is based on a mockup of a space flight operations control suitable to experiment physical, procedural, software, hardware and psychological aspects of space flight operations. The test bed consists of a weather expert system to advise on the effect of weather to the launch operations. It also simulates toxic gas dispersion model, impact of human health risk, debris dispersion model in 3D visualization. Since all modeling and simulation is based on the internet, it could reduce the cost of operations of launch and range safety by conducting extensive research before a particular launch. Each model has an independent decision making module to derive the best decision for launch.

Bardina, Jorge↗
NASA NTRS2012

Application of Out-of-Plane Warping to Control Rotor Blade Twist

The goal of this ongoing study is to develop and demonstrate the feasibility of a blade actuation system to dynamically change the twist, and/or the camber, of an airfoil section and, consequently, alter the in-flight aerodynamic loading on the blade for efficient flight control. The required analytical and finite element tools are under development to enable an accurate and comprehensive aeroelastic assessment of the current Full-Blade Warping and 3D Warping Actuated Trailing Edge Flap concepts. The feasibility of the current concepts for swashplateless rotors and higher harmonic blade control is also being investigated. In particular, the aim is to complete the following objectives, some of which have been completed (as noted below) and others that are currently ongoing: i) Develop a Vlasov finite element model and validate against the ABAQUS shell models (completed). ii) Implement the 3D warping actuation concept within the comprehensive analysis code DYMORE. iii) Perform preliminary aeroelastic simulations of blades using DYMORE with 3D warping actuation: a) Investigate the blade behavior under 1 per/rev actuation. Determine whether sufficient twist can be generated and sustained to achieve primary blade control. b) Investigate the behavior of a trailing edge flap configuration under higher harmonic excitations. Determine how much twist can be obtained at the harmonics 2-5 per/rev. iv) Determine actuator specifications such as the power required, load and displacements, and identify the stress and strain distributions in the actuated blades. In general, the completion of Item ii) above will give an additional research capability in rotorcraft dynamics analyses, i.e., the capability to calculate the rotor blade twist due to warping, something that is not currently available in any of the existing comprehensive rotorcraft analyses.

VanWeddingen, Yannick↗
DOE OSTI2025

Preliminary Modeling of Triply Periodic Minimal Surface (TPMS) Structures with RELAP5-3D

This poster goes over preliminary work performed on modeling triply periodic minimal surfaces (TPMS) with RELAP5-3D. The poster starts off with the need for advanced nuclear fuel designs for future reactors, and how TPMS are being researched for this purpose. There is then a focus on what a TPMS is and then moves onto the motivation for why this geometry is being modeled and looked into. The methodology is then shown for how data from different experiments will be used for pre-test predictions and eventual creation of empirical coefficients and multipliers to be used in models. Then there is a show of how data would be compared between the experimental tests, CFD, and RELAP5-3D values. The results from the simulations and comparisons are then presented to show how the CFD and RELAP5-3D compare to each other currently, with no experimental data to compare to for one test model. Results from the second test model are also presented to show that there is stability in the solving of that model.

42 - ENGINEERING↗
DOE OSTI2024

Boundary condition effects on runaway electron mitigation coil modeling for the SPARC and DIII-D tokamaks

Abstract Extended-MHD modeling of planned Runaway Electron Mitigation Coils (REMC) for SPARC and DIII-D is performed with the NIMROD code. A coil has been designed for each machine, with the two differing in shape and location, but both having n = 1 symmetry (with n the toroidal mode number). Compared to previous modeling efforts, three improvements are made to the simulations boundary conditions. First a resistive wall model is used in place of an ideal wall. Second, the ThinCurr code is used to compute the time-dependent 3D fields used as magnetic boundary conditions for the simulations. Third, the simulation boundary is moved from the first-wall location to the Vacuum Vessel (VV), which extends the boundary past the location of the internal REMC. To remove the 3D coil from the simulation domain, an equivalent set of 3D fields is calculated at the VV boundary that produce approximately the same field distribution at the last closed flux surface assuming vacuum between the two. Each of these three boundary condition improvements leads to an improvement in the predicted performance of the REMC for both machines. The resistive wall alone primarily effects the resonance of the coil with the plasma after the TQ, affecting the q-profile evolution in the SPARC modeling, and allowing the applied spectrum to be modified in response to the plasma in the DIII-D modeling. The movement of the simulation boundary has the most significant effect on the RE confinement overall, including in the early stages, particularly for a DIII-D inner wall limited equilibrium, where the RE loss fraction increases from 90% to > 99%, with SPARC RE losses also occurring much earlier when the boundary is placed at the VV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Post-Fracturing Experiment Simulation of Hydraulic Fracture Propagation in a Deep Mine Using a Fully Coupled 3D Network-Flow and Quasi-static Discrete Element Model

Aimed at supporting the hydraulic fracturing experiments in a vertical borehole in the Poorman phyllite at approximately 1500 m depth at the Sanford Underground Research Facility (SURF), we perform post-hydraulic fracturing experiment simulations and compare the simulated borehole pressure changes and flow rates with actual measurements using a newly developed fully coupled three-dimensional (3D) network flow and quasi-static discrete element model (DEM). The quasi-static DEM model, which is constructed by Delaunay tessellation of the rock volume, considers rock fabric heterogeneities by using the “disordered” DEM mesh and adding random perturbations to the stiffness and tensile/shear strengths of individual DEM elements and the elastic beam between them. A conjugate 3D flow network based on DEM lattice is constructed to calculate the fluid flow in both the fracture and porous matrix. One distinctive advantage of the DEM model is that fracturing is naturally described by the breakage of elastic beams between DEM elements. It is also extremely convenient to introduce mechanical anisotropy into the model by simply assigning orientation-dependent tensile/shear strengths to the elastic beams.

15 GEOTHERMAL ENERGY↗
DOE OSTI2013

The onset of magnetic reconnection in three dimensions

The onset of collisionless magnetic reconnection in current sheets containing a localized enhancement of the initial normal magnetic field component is examined using 2D and 3D particle-in-cell simulations that treat a closed system. In the 2D case, the current sheet is found to remain stable for at least several hundred inverse ion cyclotron times. In 3D, however, the system is found to be unstable to a ballooning/interchange type of mode with wavenumber k{sub y}ρ{sub in}∼1 (where ρ{sub in} is the ion gyroradius in the normal field B{sub z}). These modes evolve to form intense “heads” of strongly enhanced B{sub z}; in the wake of the heads are regions of strongly reduced or reversed B{sub z}. These local field reversals lead to the onset of reconnection with reconnection electric fields several times more intense than typical values seen for 2D reconnection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Experimental and modeling uncertainties in the validation of lower hybrid current drive

Our work discusses sources of uncertainty in the validation of lower hybrid wave current drive simulations against experiments, by evolving self-consistently the magnetic equilibrium and the heating and current drive profiles, calculated with a combined toroidal ray tracing code and 3D Fokker–Planck solver. The simulations indicate a complex interplay of elements, where uncertainties in the input plasma parameters, in the models and in the transport solver combine and compensate each other, at times. It is concluded that ray-tracing calculations should include a realistic representation of the density and temperature in the region between the confined plasma and the wall, which is especially important in regimes where the LH waves are weakly damped and undergo multiple reflections from the plasma boundary. Uncertainties introduced in the processing of diagnostic data as well as uncertainties introduced by model approximations are assessed. We show that, by comparing the evolution of the plasma parameters in self-consistent simulations with available data, inconsistencies can be identified and limitations in the models or in the experimental data assessed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Muon momentum reconstruction in ICARUS-T600 LArTPC via Multiple Scattering

The SBN program at Fermilab investigates the possible existence of eV-scale sterile neutrinos. This work focuses on reconstructing muon momentum in $\nu$-Ar interactions within the ICARUS-T600 LArTPC detector using Multiple Coulomb Scattering (MCS), the only viable method for non-contained muons. Two algorithms are evaluated: the Gran Sasso algorithm (2D, Collection view) and the MicroBooNE algorithm (3D angles), applied to 2391 simulated and 2255 real stopping muon tracks (0.4-1 GeV/c). Performance is assessed via bias and resolution, using range-based momentum as a reference. Two enhanced versions of the Gran Sasso algorithm are also developed: one combining all three wire plane views, and one using 3D angles. Results show that the MicroBooNE algorithm performs slightly better, with resolution down to 14\% in simulation and 16\% in real data. These improvements significantly boost $\nu_\mu$ CC statistics, enhancing sensitivity to $\nu_\mu$ disappearance and 3+1 oscillation signals.

Chiello, Giovanni [Pisa U.] (ORCID:000900064571071↗
DOE OSTI2023

Planting a Lyman alpha forest on ABACUSSUMMIT

The full-shape correlations of the Lyman alpha (Ly$α$) forest contain a wealth of cosmological information through the Alcock Paczynski effect. However, these measurements are challenging to model without robustly testing and verifying the theoretical framework used for analyzing them. Here, we leverage the accuracy and volume of the $N$-body simulation suite ABACUSSUMMIT to generate high-resolution Ly$α$ skewers and quasi-stellar object (QSO) catalogs. One of the main goals of our mocks is to aid in the full-shape Ly$α$ analysis planned by the Dark Energy Spectroscopic Instrument (DESI) team. We provide optical depth skewers for six of the fiducial cosmology base-resolution simulations ($L$ box = 2 $h$ -1 Gpc, $N$ = 6912 3 ) at $z$ = 2.5. We adopt a simple recipe based on the Fluctuating Gunn-Peterson Approximation (FGPA) for constructing these skewers from the matter density in an $N$-body simulation and calibrate it against the 1D and 3D Ly$α$ power spectra extracted from the hydrodynamical simulation IllustrisTNG (TNG; $L$ box = 205 $h$ -1 Mpc, $N$ = 2500 3 ). As an important application, we study the non-linear broadening of the baryon acoustic oscillation (BAO) peak and show the cross-correlation between DESI-like QSOs and our Ly$α$ forest skewers. We find differences on small scales between the Kaiser approximation prediction and our mock measurements of the Ly$α$×QSO cross-correlation, which would be important to account for in upcoming analyses. The ABACUSSUMMIT Ly$α$ forest mocks open up the possibility for improved modelling of cross correlations between Ly$α$ and cosmic microwave background (CMB) lensing and Ly$α$ and QSOs, and for forecasts of the 3-point Ly$α$ correlation function. Furthermore, our catalogues and skewers are publicly available on Globus via the National Energy Research Scientific Computing Center (NERSC) (full link under Data Availability).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A Two-Fold Structural Classification Method for Determining the Accurate Ensemble of Protein Structures

Atomic-level structural characterization of flexible proteins, such as intrinsically disordered proteins and multi-domain proteins connected by flexible linkers, is challenging as they possess distinct conformations in physiological conditions. Significant efforts have been made to develop integrated approaches by combining small angle neutron/X-ray scattering experiments with molecular simulations to reveal the distinct atomic structures and the corresponding populations for these flexible proteins. One widely used method, the basis-set supported ensemble method, classifies the simulation-generated protein conformations into a set of structural basis and then derives the corresponding populations by fitting to the experimental data. This method makes an implicit assumption that protein conformations of similar structures have similar small angle scattering profiles.The present work demonstrates that, for various protein systems ranging from compact globular proteins and flexible multidomain proteins through to intrinsically disordered proteins, this method provides inaccurate assessment of the structural ensemble of the protein molecules due to the breakdown of the assumption made. To alleviate this problem, a two-fold-clustering method is developed to cluster the simulation-generated protein structures using information on both 3D structure and scattering profiles. As benchmarked by both simulation and experimental results, this new method yields much more accurate populations of structural basis of protein molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Imaging moiré flat bands in three-dimensional reconstructed WSe 2 /WS 2 superlattices

Moiré superlattices in transition metal dichalcogenide (TMD) heterostructures can host novel correlated quantum phenomena due to the interplay of narrow moiré flat bands and strong, long-range Coulomb interactions. However, microscopic knowledge of the atomically reconstructed moiré superlattice and resulting flat bands is still lacking, which is critical for fundamental understanding and control of the correlated moiré phenomena. Here we quantitatively study the moiré flat bands in three-dimensional (3D) reconstructed WSe 2 /WS 2 moiré superlattices by comparing scanning tunnelling spectroscopy (STS) of high-quality exfoliated TMD heterostructure devices with ab initio simulations of TMD moiré superlattices. A strong 3D buckling reconstruction accompanied by large in-plane strain redistribution is identified in our WSe 2 /WS 2 moiré heterostructures. STS imaging demonstrates that this results in a remarkably narrow and highly localized K-point moiré flat band at the valence band edge of the heterostructure. A series of moiré flat bands are observed at different energies that exhibit varying degrees of localization. Our observations contradict previous simplified theoretical models but agree quantitatively with ab initio simulations that fully capture the 3D structural reconstruction. Furthermore, our results reveal that the strain redistribution and 3D buckling in TMD heterostructures dominate the effective moiré potential and the corresponding moiré flat bands at the Brillouin zone K points.

36 MATERIALS SCIENCE↗
DOE OSTI2025

3D modeling of n = 1 RMP driven heat fluxes on the SPARC tokamak PFCs using HEAT

3D heat flux calculations at the lower outer divertor plate of SPARC using the HEAT code show that 3D fields generated from error field correction coils can lead to enhanced peak heat fluxes up to 15 times larger compared to the axisymmetric case. Previously employed to simulate axisymmetric heat flux on 3D plasma facing components, the HEAT code can now predict 3D heat flux generated by non-axisymmetric plasmas. This is achieved via a new HEAT module which leverages the 3D field line tracing capabilities of MAFOT starting from an M3D-C1 (MHD resistive code) perturbed equilibria. The resulting heat flux is assigned using the magnetic footprint and the heat flux layer model, an extension of the 2D heat flux model also known as the Eich, to 3D non-axisymmetric plasmas. For SPARC, the new capabilities of HEAT are used to calculate the 3D heat loads resulting from n = 1 perturbation fields (with n indicating the toroidal periodicity) applied through a toroidal array of six picture frame coils with different amplitude. The comparison with the unperturbed case shows significant changes in shape and intensity of the heat flux profile. The results show that the application of n = 1 3D field leads to a localized enhancement of the heat flux peak, influenced by the wetted area impacted by the magnetic footprint, and the appearance of a secondary heat flux peak, whose intensity depends on amplitude of the applied 3D field and toroidal location.

3D heat flux↗