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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Graphene–Titanium Interfaces from Molecular Dynamics Simulations

Unraveling the physical and chemical properties of graphene–metal contacts is a key step toward the development of graphitic electronic nanodevices. Although many studies have revealed the way that various metals interact with graphene, few have described the structure and behavior of large pieces of graphene–metal nanostructures under different conditions. In this paper, we present the first classical molecular dynamics study of graphene–titanium (G–Ti) structures, with and without substrates. Physical and chemical properties of equilibrium structures of G–Ti interfaces with different amounts of titanium coverage are investigated. Adhesion of Ti films on graphene is shown to be enhanced by the vacancies in graphene or the electrostatic influence of substrates. The dynamics of pristine G–Ti structures at different temperatures on planar and nonplanar substrates are investigated, and the results show that G–Ti interfaces are thermally stable, that is, not prone to any reaction toward the formation of titanium carbide.

36 MATERIALS SCIENCE↗
NASA NTRS2002

A Model for Dynamic Simulation and Analysis of Tether Momentum Exchange

Momentum-exchange/electrodynamic reboost (MXER) tether systems may enable high-energy missions to the Moon, Mars, and beyond by serving as an 'upper stage in space'. Existing rockets that use an MXER tether station could double their capability to launch communications satellites and help improve US competitiveness. A MXER tether station would boost spacecraft from low Earth orbit to a high-energy orbit quickly, like a high-thrust rocket. Then, using the same principles that make an electric motor work, it would slowly rebuild its orbital momentum by pushing against the Earth's magnetic field-without using any propellant. One of the significant challenges in developing a momentum-exchange/electrodynamic reboost tether systems is in the analysis and design of the capture mechanism and its effects on the overall dynamics of the system. This paper will present a model for a momentum-exchange tether system that can simulate and evaluate the performance and requirements of such a system.

Canfield, Stephen↗
NASA NTRS1997

Fully Threaded Tree for Adaptive Refinement Fluid Dynamics Simulations

A fully threaded tree (FTT) for adaptive refinement of regular meshes is described. By using a tree threaded at all levels, tree traversals for finding nearest neighbors are avoided. All operations on a tree including tree modifications are O(N), where N is a number of cells, and are performed in parallel. An efficient implementation of the tree is described that requires 2N words of memory. A filtering algorithm for removing high frequency noise during mesh refinement is described. A FTT can be used in various numerical applications. In this paper, it is applied to the integration of the Euler equations of fluid dynamics. An adaptive mesh time stepping algorithm is described in which different time steps are used at different l evels of the tree. Time stepping and mesh refinement are interleaved to avoid extensive buffer layers of fine mesh which were otherwise required ahead of moving shocks. Test examples are presented, and the FTT performance is evaluated. The three dimensional simulation of the interaction of a shock wave and a spherical bubble is carried out that shows the development of azimuthal perturbations on the bubble surface.

FINITE ELEMENT ANALYSIS↗
DOE OSTI2024

Material Model Parameters Optimization in Liquid Mercury Target Dynamics Simulation With Machine Learning Surrogates

A pulsed spallation target is subjected to very short (∼0.7μs) but intense loads (23.3 kJ) from repeated proton pulses, which knock away neutrons from the mercury atoms’ nuclei for a wide range application in physics, engineering, medicine, petroleum exploration, biology, chemistry, etc. The effect of this pulsed loading on the stainless-steel target module which contains the flowing mercury target material is difficult to predict not only due to its short but intense explosive-like physical reaction, but also the nonlinear material behavior of the liquid mercury in the structure. Injecting small helium bubbles in the mercury has been an efficient method of mitigating the pressure wave at high power level stage. However, prediction of the resultant loading on the target is more difficult when helium gas is intentionally injected into the mercury. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this complex multi-physics dynamics problem by including the bubble dynamics in the liquid mercury. A parameter sensitivity study was firstly employed to understand their impact on the simulation strains. The investigated parameters included E, μ, γ, σ, n, VFgas, and gas cumulative volume curve control parameters a and b. Verification and validation results from sparse polynomial expansions (SPE) method and directional Gaussian smoothing (DGS) optimization show that the surrogate model had training error of ∼7% and validation error of ∼15%, indicating that machine learning methods and surrogate models can help optimize the uncertain parameters in the complex 2-phase material model. This approach is expected to fill the knowledge gap between unknown liquid-gas mixture material model and measured vessel strain responses.

Lin, Lianshan↗
DOE OSTI2019

Coarse grained computational fluid dynamic simulation of sands and biomass fluidization with a hybrid drag

We report the bubbling fluidized bed reactor is widely used in fast pyrolysis of biomass. Discrete simulation of this reactor is challenging due to many sand particles and lack of accurate drag corrections accounting for the interaction of two different solid particles with different properties. In this research, the computational cost is reduced by using the coarse-grained computational fluid dynamic-discrete element method, where many sand particles are lumped into a larger numerical parcel. The Syamlal–O'Brien drag model is used for sand, while Ganser correction coupled with Gidaspow model is used for the nonspherical biomass particles. This hybrid approach shows superior behavior over other drag models using pressure drops as a benchmark. The predicted bed height and pressure fluctuating frequencies compare well with experiment. Finally, the mixing of biomass is close to perfect if the superficial velocity is larger than four times the minimum fluidization velocity.

09 BIOMASS FUELS↗
DOE OSTI2019

Cluster dynamics simulation of uranium self-diffusion during irradiation in UO 2

While fission fragments pass through UO 2 nuclear fuel, a considerable concentration of Frenkel pair defects (i.e. vacancies and interstitials) are created. The steady-state concentration of these defects leads to enhanced uranium self-diffusion, one of several fundamental kinetic parameters that control key engineering properties such as creep and fission gas swelling in UO 2 nuclear fuel. A cluster dynamics method to track point defects and defect clusters has been implemented in the MARMOT phase-field code in order to predict as-measured out-of-pile and irradiation enhanced thermal diffusivity. Here, the calculated uranium self-diffusion coefficient compares well with non-irradiated fuel measurements, and shows similar trends to those observed in irradiated fuel, which is a good result given the complexities introduced by non-stoichiometric compositions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1994

Application of a distributed network in computational fluid dynamic simulations

A general-purpose 3-D, incompressible Navier-Stokes algorithm is implemented on a network of concurrently operating workstations using parallel virtual machine (PVM) and compared with its performance on a CRAY Y-MP and on an Intel iPSC/860. The problem is relatively computationally intensive, and has a communication structure based primarily on nearest-neighbor communication, making it ideally suited to message passing. Such problems are frequently encountered in computational fluid dynamics (CDF), and their solution is increasingly in demand. The communication structure is explicitly coded in the implementation to fully exploit the regularity in message passing in order to produce a near-optimal solution. Results are presented for various grid sizes using up to eight processors.

Deshpande, Manish↗
DOE OSTI2018

Molecular dynamics simulation of methane transport in confined organic nanopores with high relative roughness

Understanding and characterizing the transport of shale gas (methane) through the nanopores of kerogens are critical for the accurate prediction of shale gas recovery. However, the key factors that regulate shale gas transport through highly roughened nanopores of shale kerogens are not fully understood. Here in this work, methane transport in organic nanopores with a high relative roughness is characterized using equilibrium and non-equilibrium molecular dynamics methods. According to our results, the CH 4 mass flux has a linear relationship with the pressure gradient, consistent with previous studies, while the calculated slip lengths and gas fluxes varied with different roughness geometries in the order of sigmoidal ≥ triangular > rectangular. Surface slip flow can be a major contributor to the overall gas flux, but surprisingly, the relative contribution of surface slip flow is independent of the pressure gradient. In contrast, the contributions of both slip flow and the average gas fluxes vary strongly with pore diameters. Typical contributions of the adsorbed layer to the overall gas flux are in the range 20–40% but vary from as high as 74% in a 4-nm pore to as low as 6% in a 16-nm pore. Compared to smooth nanopores, we find that, in nanopores with realistically high degrees of relative roughness, methane confinement in cavities decouples slip flow from the flow in the pore interior, significantly reducing the overall flux.

03 NATURAL GAS↗
DOE OSTI2024

Evaluation of δ-Phase ZrH1.4 to ZrH1.7 Thermal Neutron Scattering Laws Using Ab Initio Molecular Dynamics Simulations

Zirconium hydride is commonly used for next-generation reactor designs due to its excellent hydrogen retention capacity at temperatures below 1000 K. These types of reactors operate at thermal neutron energies and require accurate representation of thermal scattering laws (TSLs) to optimize moderator performance and evaluate the safety indicators for reactor design. In this work, we present an atomic-scale representation of sub-stoichiometric ZrH2−x(0.3≤x≤0.6), which relies on ab initio molecular dynamics (AIMD) in tandem with velocity auto-correlation (VAC) analysis to generate phonon density of states (DOS) for TSL development. The novel NJOY+NCrystal tool, developed by the European Spallation Source community, was utilized to generate the TSL formulations in the A Compact ENDF (ACE) format for its utility in neutron transport software. First, stoichiometric zirconium hydride cross sections were benchmarked with experiments. Then sub-stoichiometric zirconium hydride TSLs were developed. Significant deviations were observed between the new δ-phase ZrH2−x TSLs and the TSLs in the current ENDF release. It was also observed that varying the hydrogen vacancy defect concentration and sites did not cause as significant a change in the TSLs (e.g., ZrH1.4 vs. ZrH1.7) as was caused by the lattice transformation from ϵ- to δ-phase.

42 ENGINEERING↗
DOE OSTI2014

Expansion techniques for collisionless stellar dynamical simulations

We present graphics processing unit (GPU) implementations of two fast force calculation methods based on series expansions of the Poisson equation. One method is the self-consistent field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other method is the multipole expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field methods and optimized for collisionless galactic dynamics, but while SCF is a 'pure' expansion, MEX is an expansion in just the angular part; thus, MEX is capable of capturing radial structure easily, while SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took ∼0.1 s (depending on expansion cutoff), making simulations with as many as 10{sup 8} particles fast for a comparatively small number of nodes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Computational Fluid Dynamic Simulation for Electrolyte Flow in Horizontal EP of Nb SRF Elliptical Cavities

An electrolyte flow velocity on an electropolishingsurface affects a material removal rate where higherremoval is observed with a higher velocity of theelectrolyte. In horizontal EP (HEP) of an ellipticalcavity, an electrolyte flow near the equator positionmight remain slow and responsible for a lowerremoval compared to that on the iris and beam pipepositions. In order to understand the flow dynamicon an elliptical cavity surface in the horizontal EPprocess, a computational fluid dynamic simulationwas conducted. This study was conducted on 1.3GHz cavity with different cathodes and acid flowrates. Final aim of the study is to improve the flowuniformity to attain uniform removal especially inmulticell cavities.

Chouhan, V.↗
DOE OSTI2016

Incorporating Oxygen Uncoupling Kinetics into Computational Fluid Dynamic Simulations of a Chemical Looping System

Chemical looping with oxygen uncoupling (CLOU) is a carbon-capture technology that utilizes a metal oxide as an oxygen carrier to separate oxygen from air and releases gaseous O 2 into a reactor where fuel is fed. Earlier experimental and simulated work has been performed on systems less than 1 MW. Previous work has been limited to one-dimensional kinetic simulations. Literature kinetics were modified to work in a Barracuda-VR simulation package. A simplified spreadsheet model was used to verify the Barracuda-VR simulation adaption of the kinetics to previously published results. The simulated kinetics, literature models, and raw data matched well. The adapted kinetics were then incorporated into a 10 kW dual bubbling bed CLOU system three-dimensional simulation. The simulations predicted carbon capture efficiency similar to that reported previously for similar systems. The solid circulation rate, temperature profile, and gas concentration profiles followed the expected trends. The overall three-dimensional simulation of kinetics showed reasonable results for what has been previously reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses

Despite their practical importance, atomistic modeling of B 2 O 3 containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (~20) of sodium borosilicate glasses with constant K (ratio of [SiO 2 ]/[B 2 O 3 ]) =2 and varying R (ratio of [Na 2 O]/[B 2 O 3 ] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment was established on the basis of the short- and medium-range structure features, such as boron N 4 values, total correlation functions, bond angle distribution, oxygen speciation, and mechanical properties using experimental or well-established models as criteria. Furthermore, this work provides insights on the choices of empirical potentials for MD simulations of borosilicate glasses and gives directions of future potential development and refining.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗