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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Radar Reflectivity in Wingtip-Generated Wake Vortices

This report documents new predictive models of radar reflectivity, with meter-scale resolution, for aircraft wakes in clear air and fog. The models result from a radar design program to locate and quantify wake vortices from commercial aircraft in support of the NASA Aircraft Vortex Spacing System (AVOSS). The radar reflectivity model for clear air assumes: 1) turbulent eddies in the wake produce small discontinuities in radar refractive index; and 2) these turbulent eddies are in the 'inertial subrange' of turbulence. From these assumptions, the maximum radar frequency for detecting a particular aircraft wake, as well as the refractive index structure constant and radar volume reflectivity in the wake can be obtained from the NASA Terminal Area Simulation System (TASS) output. For fog conditions, an empirical relationship is used to calculate radar reflectivity factor from TASS output of bulk liquid water. Currently, two models exist: 1) Atlas-based on observations of liquid water and radar reflectivity factor in clouds; and 2) de Wolf- specifically tailored to a specific measured dataset (1992 Vandenberg Air Force Base).

Marshall, Robert E.↗
NASA NTRS1986

The flame structure and vorticity generated by a chemically reacting transverse jet

An analytical model describing the behavior of a turbulent fuel jet injected normally into a cross flow is developed. The model places particular emphasis on the contrarotating vortex pair associated with the jet, and predicts the flame length and shape based on entrainment of the oxidizer by the fuel jet. Effects of buoyancy and density variations in the flame are neglected in order to isolate the effects of large-scale mixing. The results are compared with a simulation of the transverse reacting jet in a liquid (acid-base) system. For a wide range of ratios of the cross flow to jet velocity, the model predicts flame length quite well. In particular, the observed transitional behavior in the flame length between cross-flow velocity to jet velocity of orifice ratios of 0.0 to 0.1, yielding an approximate minimum at the ratio 0.05, is reproduced very clearly by the present model. The transformation in flow structure that accounts for this minimum arises from the differing components of vorticity dominant in the near-field and far-field regions of the jet.

Karagozian, A. R.↗
DOE OSTI2018

Measurement of the vapor layer under a dynamic Leidenfrost drop

To understand the Leidenfrost phenomenon, which is the results of formation of a thin vapor layer, the progression of the vapor should be analyzed. However, due to the limitation of measuring techniques, the empirical measurement of the vapor layer under a dynamic Leidenfrost drop as a function of time has not been reported because the vapor is only tens of micrometers thick and forms within a tenth of a millisecond. Therefore, this paper presents a synchrotron X-ray imaging with the precise resolution to overcome the limitation of previous measurement technique. The liquid-vapor interfacial behavior of a drop of ethanol that is being levitated above a flat SiO 2 surface by the Leidenfrost phenomenon is analyzed depending on surface temperature. Measurements suggest that a thin (< 2 μm) vapor layer develops between the surface and the drop; i.e. that the liquid does not contact the solid. The measured thickness of this vapor layer under a dynamic Leidenfrost drop was less than the thickness of the vapor layer estimated by analytical solution of a model of vapor layer thickness for a static Leidenfrost drop. As a result, the new technique presented in this study will support transient numerical simulations or an analytical solution of the vapor layer under a dynamic Leidenfrost drop, and may have applications in research on the effects of artificial surface structure on the Leidenfrost phenomenon.

42 ENGINEERING↗
DOE OSTI2021

Possible Superconductivity with a Bogoliubov Fermi Surface in a Lightly Doped Kagome U(1) Spin Liquid

Whether the doped t-J model on the Kagome lattice supports exotic superconductivity has not been decisively answered. In this paper, we propose a new class of variational states for this model and perform large-scale variational Monte Carlo simulation on it. The proposed variational states are parameterized by the SU(2)-gauge-rotation angles, as the SU(2)-gauge structure hidden in the Gutzwiller-projected mean-field ansatz for the undoped model is broken upon doping. These variational doped states smoothly connect to the previously studied U(1) π-flux or 0-flux states, and energy minimization among them yields a chiral noncentrosymmetric nematic superconducting state with 2 × 2-enlarged unit cell. Moreover, this pair density wave state possesses a finite Fermi surface for the Bogoliubov quasi particles. We further study experimentally relevant properties of this intriguing pairing state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗
DOE OSTI2019

Observing crystal nucleation in four dimensions using atomic electron tomography

Nucleation plays a critical role in many physical and biological phenomena that range from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a challenging process to study in experiments, especially in the early stage when several atoms or molecules start to form a new phase from a parent phase. A number of experimental and computational methods have been used to investigate nucleation processes, but experimental determination of the three-dimensional atomic structure and the dynamics of early stage nuclei has been unachievable. Here we use atomic electron tomography to study early stage nucleation in four dimensions (4D: that is, including time) at atomic resolution. Using FePt nanoparticles as a model system, we find that early stage nuclei are irregularly shaped, each has a core of one to a few atoms with the maximum order parameter, and the order parameter gradient points from the core to the boundary of the nucleus. We capture the structure and dynamics of the same nuclei undergoing growth, fluctuation, dissolution, merging and/or division, which are regulated by the order parameter distribution and its gradient. These experimental observations are corroborated by molecular dynamics simulations of heterogeneous and homogeneous nucleation in liquid–solid phase transitions of Pt. Our experimental and molecular dynamics results differ from classical nucleation theory, indicating that a theory beyond this is needed to describe early stage nucleation at the atomic scale. Looking forward, we anticipate that the reported approach will open the door to the study of many fundamental problems in materials science, nanoscience, condensed matter physics and chemistry, such as phase transition, atomic diffusion, grain boundary dynamics, interface motion, defect dynamics and surface reconstruction with 4D atomic resolution.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗
NASA NTRS2011

Numerical Simulations of Two-Phase Reacting Flow in a Single-Element Lean Direct Injection (LDI) Combustor Using NCC

A series of numerical simulations of Jet-A spray reacting flow in a single-element lean direct injection (LDI) combustor have been conducted by using the National Combustion Code (NCC). The simulations have been carried out using the time filtered Navier-Stokes (TFNS) approach ranging from the steady Reynolds-averaged Navier-Stokes (RANS), unsteady RANS (URANS), to the dynamic flow structure simulation (DFS). The sub-grid model employed for turbulent mixing and combustion includes the well-mixed model, the linear eddy mixing (LEM) model, and the filtered mass density function (FDF/PDF) model. The starting condition of the injected liquid spray is specified via empirical droplet size correlation, and a five-species single-step global reduced mechanism is employed for fuel chemistry. All the calculations use the same grid whose resolution is of the RANS type. Comparisons of results from various models are presented.

Liu, Nan-Suey↗
NASA NTRS2012

NASA Plum Brook's B-2 Test Facility: Thermal Vacuum and Propellant Test Facility

The National Aeronautics and Space Administration (NASA) Glenn Research Center (GRC) Plum Brook Station (PBS) Spacecraft Propulsion Research Facility, commonly referred to as B-2, is NASA's third largest thermal vacuum facility. It is the largest designed to store and transfer large quantities of liquid hydrogen and liquid oxygen, and is perfectly suited to support developmental testing of upper stage chemical propulsion systems as well as fully integrated stages. The facility is also capable of providing thermal-vacuum simulation services to support testing of large lightweight structures, Cryogenic Fluid Management (CFM) systems, electric propulsion test programs, and other In-Space propulsion programs. A recently completed integrated system test demonstrated the refurbished thermal vacuum capabilities of the facility. The test used the modernized data acquisition and control system to monitor the facility. The heat sink provided a uniform temperature environment of approximately 77 K. The modernized infrared lamp array produced a nominal heat flux of 1.4 kW/sq m. With the lamp array and heat sink operating simultaneously, the thermal systems produced a heat flux pattern simulating radiation to space on one surface and solar exposure on the other surface.

Kudlac, Maureen T.↗
NASA NTRS1986

Composite load spectra for select space propulsion structural components

A multiyear program is performed with the objective to develop generic load models with multiple levels of progressive sophistication to simulate the composite (combined) load spectra that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades, and liquid oxygen (LOX) posts. Progress of the first year's effort includes completion of a sufficient portion of each task -- probabilistic models, code development, validation, and an initial operational code. This code has from its inception an expert system philosophy that could be added to throughout the program and in the future. The initial operational code is only applicable to turbine blade type loadings. The probabilistic model included in the operational code has fitting routines for loads that utilize a modified Discrete Probabilistic Distribution termed RASCAL, a barrier crossing method and a Monte Carlo method. An initial load model was developed by Battelle that is currently used for the slowly varying duty cycle type loading. The intent is to use the model and related codes essentially in the current form for all loads that are based on measured or calculated data that have followed a slowly varying profile.

Newell, J. F.↗
DOE OSTI2019

Redox and volatility of Tc(CO)3 + compounds in waste glass melting

The behavior of non-pertechnetate (Tc(I)) species was studied by preparing three portions of dried low-activity waste-glass simulated feed, combining it with either the [fac-Tc(CO) (OH)] “tetramer,” the [fac-Tc(CO) (OH)(H O) ] “monohydroxo,” or the [fac-Tc(CO) Cl ] “trichloro,” and then heating samples to 600, 800, and 1000 °C. For the feeds and the heat-treated samples, Tc concentrations were measured by liquid scintillation counting (LSC) after NaOH and HNO fusion, and the results were used to determine the Tc volatility. For unheated samples and samples heated to 600 °C, the speciation of Tc was measured by X-ray absorption near-edge structure (XANES) analysis, while partitioning of Tc in the glass-forming melt was determined by leaching the samples in water and measuring the Tc concentration of the leachate. The current results are discussed in connection with previously reported data for Tc(VII) and Tc(IV) species to rationalize the potential mechanism on how different speciation of Tc affect its retention in glass. 3 4 3 2 2 3 3 3 2-

Luksic, SA↗
DOE OSTI2023

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **

Understanding the mechanics and failure of materials at the nanoscale is critical for their engineering and applications. The accurate atomistic modeling of brittle failure with crack propagation in covalent crystals requires a quantum mechanics-based description of individual bond-breaking events. Artificial neural network potentials (NNPs) have emerged to overcome the traditional, physics-based modeling tradeoff between accuracy and accessible time and length scales. Previous studies have shown successful applications of NNPs for describing the structure and dynamics of molecular systems and amorphous or liquid phases of materials. However, their application to deformation and failure processes in materials is still uncommon. In this study, we discuss the apparent limitations of NNPs for the description of deformation and fracture under loadings and propose a way to generate and select training data for their employment in simulations of deformation and fracture simulations of crystals. We applied the proposed approach to 2D crystalline graphene, utilizing the density-functional tight-binding method for more efficient and extensive data generation in place of density functional theory. Then, we explored how the data selection affects the accuracy of the developed artificial NNPs. It revealed that NNP’s reliability should not only be measured based on the total energy and atomic force comparisons for reference structures but also utilize comparisons for physical properties, e.g. stress–strain curves and geometric deformation. In sharp contrast to popular reactive bond order potentials, our optimized NNP predicts straight crack propagation in graphene along both armchair and zigzag (ZZ) lattice directions, as well as higher fracture toughness of ZZ edge direction. Our study provides significant insight into crack propagation mechanisms on atomic scales and highlights strategies for NNP developments of broader materials.

2D materials↗
DOE OSTI2020

Colloidal Dynamics on a Choreographic Time Crystal

A choreographic time crystal is a dynamic lattice structure in which the points comprising the lattice move in a coordinated fashion. These structures were initially proposed for understanding the motion of synchronized satellite swarms. Using simulations, we examine colloids interacting with a choreographic crystal consisting of traps that could be created optically. As a function of the trap strength, speed, and colloidal filling fraction, we identify a series of phases including states where the colloids organize into a dynamic chiral loop lattice as well as a frustrated induced liquid state and a choreographic lattice state. We show that transitions between these states can be understood in terms of vertex frustration effects that occur during a certain portion of the choreographic cycle. Overall, our results can be generalized to a broader class of systems of particles coupled to choreographic structures, such as vortices, ions, cold atoms, and soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In-situ imaging of nucleation and growth of superlattices from nanoscale colloidal nanoparticles

Nanoparticle-based superlattices have attracted extensive research efforts due to their versatile composition and packing-dependent optical, magnetic, electronic, catalytic, mechanical properties. Yet the experimental understanding of the thermodynamics and pathways of the crystallization processes for these systems, which govern their ultimate morphology, size, and packing structure, has for long remained underexplored. Here, this minireview highlights recent integration of liquid-phase transmission electron microscopy, which allows for real-space, real-time direct imaging of the crystallization processes at the single-particle level, with simulation and the conceptual framework established by pioneers such as Dr. A. A. Chernov. Different aspects of superlattice formation were revealed by direct imaging for the first time, such as the existence of prenucleation precursor in nonclassical crystallization, surface energy-dependent growth, and coalescence, allowing for the charting of phase coordinates and thermodynamic quantities at the nanoscale. We discuss the similarities and differences of crystal growth behaviors in atomic and nanoparticle systems, as well as engineering opportunities to fashion, shape, and achieve quality control in superlattice formation from nanoparticles, for next-generation optical and mechanical metamaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Packed Column Simulations

CO2 Capture CFD (C3FD) dataset contains STAR-CCM+ simulations of a CO2-capturing solvent flowing across packing structures in a column. This dataset contains 50 2D and 50 3D simulations, each of which spans 500 timesteps. The 2D and 3D simulation meshes have 150,073 and 3,129,815 nodes, respectively. Each node contains information about its physical location, liquid volume fraction, momentum, and node type.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗
DOE OSTI2024

A High-Performance Discrete-Element Framework for Simulating Flow and Jamming of Moisture Bearing Biomass Feedstocks

We developed and verified a high-performance open-source discrete element method (DEM) solver with simultaneously-supported feedstock-specific interaction models, including bonded-sphere, liquid bridge, cohesion, and non-linear contact models. Our solver uses parallel data structures on hybrid central and graphics processing unit (CPU/GPU) architectures, with favorable strong scaling performance observed for large problem sizes comprised of (100 M particles), and 4X single-node GPU speedup. The particles for corn stover feedstock were conceptualized and calibrated based on experimental measurements and results. Sensitivity analyses demonstrate that the mass flow rate from a wedge hopper is governed primarily by moisture content, friction coefficient, and cohesion energy density. The model is used to reproduce experimentally observed hopper jamming results, highlighting that the experimental no-flow trends can only be achieved by using non-spherical particles, liquid bridge and cohesion models, highlighting the importance of using concurrent feedstock specialized models for the effective representation of biomass material handling problems.

bioenergy↗
DOE OSTI2018

A numerical study of bubble and spike velocities in shock-driven liquid metals

In this study, we use detailed continuum hydrodynamics and molecular dynamics simulations to investigate the dynamics of ejecta that are initialized with large amplitude perturbations and non-sinusoidal shapes. Insights from the simulations are used to suggest a modified expression for the velocity associated with ejected spike structures, whereas a recently suggested model explains the observed bubble velocities. Specifically, we find the asymptotic bubble velocity prediction given by Mikaelian is in excellent agreement with the simulations, when a nonlinear correction for finite amplitudes is used in that model. In contrast, existing models can overpredict observed spike velocities if they do not include the modification of the initial spike growth rates due to nonlinearities. Instead, we find that when potential flow models are corrected with a suitable nonlinear prefactor, this leads to predictions in close agreement with our simulation data. We also propose a simple empirical expression for the nonlinear correction for spike velocities which is able to reproduce results from our simulations and published experimental and simulation data over a wide range of initial conditions and Mach numbers. We discuss extensions of these models to initial interfaces with arbitrary shapes. In particular, for non-sinusoidal shapes, the bubble and spike velocities are still predicted by these models provided we use an effective wavelength λ eff which is the wavelength of an equivalent sinusoid that has the same missing area. Lastly, the issues of nonlinearity, non-standard shapes and shock Mach number addressed in this work are relevant to recent experimental campaigns involving twice-shocked targets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗