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Results for “Kinetic methods”

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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

De Nive Quinquangula: Pentagonal Snowflake Metal Nanocrystals as an Example of Emergence Phenomenon in Nanotechnology Complex Systems

The formation of snowflakes (SFL) is one of the most captivating phenomena in nature. The fabrication of multimetallic gold (Au) nanoparticles containing copper (Cu) and iron (Fe) is reported, which adopt snowflake-like morphology after nanoparticle aggregation. The synthesis of these snowflake-like Au microcrystals occurs mainly by kinetic control. In this process, a surfactant-assisted salt reduction method is employed on a heated substrate. Here, the metal salts react within seconds to form nanoparticles. This process results in a hierarchical structure with pseudo-pentagonal symmetry and chiroptical activity. We discuss how large superstructures emerge from nanoparticle aggregation, resembling natural snowflakes. However, unlike ice snowflakes, which exhibit hexagonal symmetry, the Au snowflakes display pentagonal symmetry. It is proposed that the formation of these snowflake-like microcrystals is the result of the complexity involved in the crystal growth process and represents an example of the phenomenon of emergence, which has become very significant in several fields of modern science, including physics, biology, chemistry, economics, philosophy, and poetry. The term emergent is used to evoke the collective behavior of a large number of microscopic constituents that is qualitatively different than the behaviors of the individual constituents.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Depolymerization of Vinyl Polymers

Depolymerization is a promising approach to reduce plastic waste by regenerating monomers from polymers, presenting a compelling solution to maintain a circular polymer economy. However, vinyl polymers with all-carbon backbones are especially difficult to depolymerize due to significant thermodynamic and kinetic barriers. Developments in reversible-deactivation radical polymerization and catalytic methods demonstrate how tuning polymer structure and reaction conditions can address these challenges. This Viewpoint revisits early studies on radical depolymerization and recent advances enabling monomer recovery at lower temperatures. Exciting current trends to utilize depolymerization as a strategy for tuning polymer material properties and upcycling waste polymer to high-value products are discussed. Finally, we outline key directions to make vinyl polymer depolymerization scalable, efficient, and economically viable.

depolymerization↗
DOE OSTI2024

Morphological Evolution and Dealloying During Corrosion of Ni20Cr (wt.%) in Molten FLiNaK Salts

The dealloying corrosion behavior of the FCC Ni20Cr (wt%) in molten LiF-NaF-KF (FLiNaK) salts at 600 °C under varying applied potentials was investigated. Using in-operando electrochemical techniques and a multi-modal suite of characterization methods, we connect electrochemical potential, thermodynamic stability, and electro-dissolution kinetics to the corrosion morphologies. Notably, under certain potential regimes, a micron-scale bicontinuous structure, characterized by a network of interconnected pores and ligaments riched with the composition of the more noble (MN) element, becomes prominent. At other potentials both MN and less noble (LN) elements dealloy but at different rates. The dealloying process consists of lattice and grain boundary diffusion of Cr to the metal/salt interface, interphase Cr oxidation, accompanied by surface diffusion of Ni to form interconnected ligaments. At higher potentials, the bicontinuous porous structure undergoes further surface coarsening. Concurrently, Cr(II), Cr(III), and Ni(II) begin to dissolve, with the dissolution of Ni occurring at a significantly slower rate. When solid-state transport of Cr is exceeded by the interfacial rates, dealloying depths are limited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Do large rate coefficients for ion-polar neutral reactions have a serious effect on chemical models of dense clouds?

In order to incorporate large ion-polar neutral rate coefficients into existing gas phase reaction networks, it is necessary to utilize simplified theoretical treatments because of the significant number of rate coefficients needed. The authors have used two simple theoretical treatments: the locked dipole approach of Moran and Hamill for linear polar neutrals and the trajectory scaling approach of Su and Chesnavich for nonlinear polar neutrals. The former approach is suitable for linear species because in the interstellar medium these are rotationally relaxed to a large extent and the incoming charged reactants can lock their dipoles into the lowest energy configuration. The latter approach is a better approximation for nonlinear neutral species, in which rotational relaxation is normally less severe and the incoming charged reactants are not as effective at locking the dipoles. The treatments are in reasonable agreement with more detailed long range theories and predict an inverse square root dependence on kinetic temperature for the rate coefficient. Compared with the locked dipole method, the trajectory scaling approach results in rate coefficients smaller by a factor of approximately 2.5.

Herbst, E.↗
NASA NTRS1988

Comparison of shock structure solutions using independent continuum and kinetic theory approaches

A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

Fiscko, Kurt A.↗
NASA NTRS1992

CFD lends the government a hand

The present survey of important and novel CFD applications being developed and implemented by U.S. Government contractors gives attention to naval vessel flow-modeling, Army ballistic and rotary wing aerodynamics, and NASA hypersonic vehicle related applications of CFD. CFD-generated knowledge of numerical algorithms, fluid motion, and supercomputer use is being incorporated into such additional areas as computational electromagnetics and acoustics. Attention is presently given to CFD methods' development status in such fields as submarine boundary layers, hypersonic kinetic energy projectile shock structures, helicopter main rotor tip flows, and National Aerospace Plane aerothermodynamics.

Lekoudis, Spiro↗
NASA NTRS1992

Measurement and analysis of a small nozzle plume in vacuum

Measurements of Pitot pressure and flow angle were made in the plume of a nozzle flowing nitrogen and exhausting to a vacuum. The measurements were compared to results from a numerical simulation of the flow that was based on kinetic theory and used the direct-simulation Monte Carlo (DSMC) method. Numerical results were compared with measurements made in the plume at various axial and radial stations. Total pressure measurements were made with Pitot tubes sized for specific regions of the plume. Flow angle measurements were made with a conical probe. The measurement area for flow angle extended to 160 mm (5 exit diameters) downstream of the nozzle exit plane and radially to 60 mm (1.9 exit diameters) from the plume axis. The total pressure measurements extended 480 mm (16 exit diameters) downstream and radially to 60 mm. Comparisons of computed results from the DSMC method with measurements of flow angle displayed improved agreement with increasing distance from the exit plane. Pitot pressures computed from the DSMC method were in reasonably good agreement with experimental results over the entire measurement area.

Penko, Paul F.↗
NASA NTRS1993

Measurement and analysis of a small nozzle plume in vacuum

Pitot pressures and flow angles are measured in the plume of a nozzle flowing nitrogen and exhausting to a vacuum. Total pressures are measured with Pitot tubes sized for specific regions of the plume and flow angles measured with a conical probe. The measurement area for total pressure extends 480 mm (16 exit diameters) downstream of the nozzle exit plane and radially to 60 mm (1.9 exit diameters) off the plume axis. The measurement area for flow angle extends to 160 mm (5 exit diameters) downstream and radially to 60 mm. The measurements are compared to results from a numerical simulation of the flow that is based on kinetic theory and uses the direct-simulation Monte Carlo (DSMC) method. Comparisons of computed results from the DSMC method with measurements of flow angle display good agreement in the far-field of the plume and improve with increasing distance from the exit plane. Pitot pressures computed from the DSMC method are in reasonably good agreement with experimental results over the entire measurement area.

Penko, P. F.↗
NASA NTRS1995

A Large-Particle Monte Carlo Code for Simulating Non-Linear High-Energy Processes Near Compact Objects

High-energy radiation processes in compact cosmic objects are often expected to have a strongly non-linear behavior. Such behavior is shown, for example, by electron-positron pair cascades and the time evolution of relativistic proton distributions in dense radiation fields. Three independent techniques have been developed to simulate these non-linear problems: the kinetic equation approach; the phase-space density (PSD) Monte Carlo method; and the large-particle (LP) Monte Carlo method. In this paper, we present the latest version of the LP method and compare it with the other methods. The efficiency of the method in treating geometrically complex problems is illustrated by showing results of simulations of 1D, 2D and 3D systems. The method is shown to be powerful enough to treat non-spherical geometries, including such effects as bulk motion of the background plasma, reflection of radiation from cold matter, and anisotropic distributions of radiating particles. It can therefore be applied to simulate high-energy processes in such astrophysical systems as accretion discs with coronae, relativistic jets, pulsar magnetospheres and gamma-ray bursts.

Stern, Boris E.↗
NASA NTRS2004

Two Formal Gas Models For Multi-Agent Sweeping and Obstacle Avoidance

The task addressed here is a dynamic search through a bounded region, while avoiding multiple large obstacles, such as buildings. In the case of limited sensors and communication, maintaining spatial coverage - especially after passing the obstacles - is a challenging problem. Here, we investigate two physics-based approaches to solving this task with multiple simulated mobile robots, one based on artificial forces and the other based on the kinetic theory of gases. The desired behavior is achieved with both methods, and a comparison is made between them. Because both approaches are physics-based, formal assurances about the multi-robot behavior are straightforward, and are included in the paper.

Kerr, Wesley↗
NASA NTRSDate not supplied

Modeling Self-Pressurization and Spray Bar Pressure Control of A Cryogenic Storage Tank in Normal Gravity

This paper presents computational fluid dynamics (CFD) models for simulating self-pressurization and spray-bar pressure control processes in a large-scale liquid hydrogen storage tank under normal gravity conditions. For self-pressurization, the model employs the kinetics-based Schrage equation alongside the volume-of-fluid (VOF) method to account for interfacial mass transfer. The CFD predictions of pressure and temperature are compared with experimental data from the Multipurpose Hydrogen Test Bed (MHTB) experiment, and the predicted interfacial mass transfer rates are also presented. A CFD model simulating pressure control using a spray bar has also been developed. An Eulerian-Lagrangian approach models the interactions between discrete droplets and the continuous ullage (vapor) phase. The spray model is coupled with the VOF method by tracking droplets in the ullage and removing them when they reach the liquid interface. The T-sat model calculates droplet-ullage heat and mass transfer, where droplets warm up to the saturation temperature corresponding to the ullage vapor pressure before evaporating while remaining at the saturation temperature. The evolution of tank pressure, vapor temperature, and liquid temperature predicted by the CFD model is validated against data from the MHTB spray-bar mixing experiment. Overall, the CFD models agree with experimental data, demonstrating their capability to simulate self-pressurization and pressure control processes in large-scale cryogenic storage tanks. These models can be valuable tools for designing and optimizing cryogenic fluid management systems in future applications.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

Modeling Self-Pressurization and Spray Bar Pressure Control of A Cryogenic Storage Tank in Normal Gravity

This paper presents computational fluid dynamics (CFD) models for simulating self-pressurization and spray-bar pressure control processes in a large-scale liquid hydrogen storage tank under normal gravity conditions. For self-pressurization, the model employs the kinetics-based Schrage equation alongside the volume-of-fluid (VOF) method to account for interfacial mass transfer. The CFD predictions of pressure and temperature are compared with experimental data from the Multipurpose Hydrogen Test Bed (MHTB) experiment, and the predicted interfacial mass transfer rates are also presented. A CFD model simulating pressure control using a spray bar has also been developed. An Eulerian-Lagrangian approach models the interactions between discrete droplets and the continuous ullage (vapor) phase. The spray model is coupled with the VOF method by tracking droplets in the ullage and removing them when they reach the liquid interface. The T-sat model calculates droplet-ullage heat and mass transfer, wherein droplets warm up to the saturation temperature corresponding to the ullage vapor pressure before evaporating while remaining at the saturation temperature. The evolution of tank pressure, vapor temperature, and liquid temperature predicted by the CFD model is validated against data from the MHTB spray-bar mixing experiment. Overall, the CFD models agree with experimental data, demonstrating their capability to simulate self-pressurization and pressure control processes in large-scale cryogenic storage tanks. These models can be valuable tools for designing and optimizing cryogenic fluid management systems in future applications.

Self-Pressurization↗
NASA NTRS2014

An Analysis Method for Superconducting Resonator Parameter Extraction with Complex Baseline Removal

A new semi-empirical model is proposed for extracting the quality (Q) factors of arrays of superconducting microwave kinetic inductance detectors (MKIDs). The determination of the total internal and coupling Q factors enables the computation of the loss in the superconducting transmission lines. The method used allows the simultaneous analysis of multiple interacting discrete resonators with the presence of a complex spectral baseline arising from reflections in the system. The baseline removal allows an unbiased estimate of the device response as measured in a cryogenic instrumentation setting.

semi-empirical model↗
NASA NTRS2017

Evaluation of the Uncertainty in JP-7 Kinetics Models Applied to Scramjets

One of the challenges of designing and flying a scramjet-powered vehicle is the difficulty of preflight testing. Ground tests at realistic flight conditions introduce several sources of uncertainty to the flow that must be addressed. For example, the scales of the available facilities limit the size of vehicles that can be tested and so performance metrics for larger flight vehicles must be extrapolated from ground tests at smaller scales. To create the correct flow enthalpy for higher Mach number flows, most tunnels use a heater that introduces vitiates into the flow. At these conditions, the effects of the vitiates on the combustion process is of particular interest to the engine designer, where the ground test results must be extrapolated to flight conditions. In this paper, the uncertainty of the cracked JP-7 chemical kinetics used in the modeling of a hydrocarbon-fueled scramjet was investigated. The factors that were identified as contributing to uncertainty in the combustion process were the level of flow vitiation, the uncertainty of the kinetic model coefficients and the variation of flow properties between ground testing and flight. The method employed was to run simulations of small, unit problems and identify which variables were the principal sources of uncertainty for the mixture temperature. Then using this resulting subset of all the variables, the effects of the uncertainty caused by the chemical kinetics on a representative scramjet flow-path for both vitiated (ground) and nonvitiated (flight) flows were investigated. The simulations showed that only a few of the kinetic rate equations contribute to the uncertainty in the unit problem results, and when applied to the representative scramjet flowpath, the resulting temperature variability was on the order of 100 K. Both the vitiated and clean air results showed very similar levels of uncertainty, and the difference between the mean properties were generally within the range of uncertainty predicted.

Norris, A. T.↗
DOE OSTI2026

A novel catalytic method for low-energy CO2 capture

High-energy associated with slow absorption-desorption kinetics remains a major challenge of all chemisorption-based CO2 capture technologies, particularly during solvent regeneration. A novel catalytic sorption system, based on aqueous piperidine (C5H10-NH) activated by a deep eutectic solvent (DES), was developed in this research to overcome the challenge.

CO2 capture↗
DOE OSTI2024

Simulations of classical three-body thermalization in one dimension

One-dimensional systems, such as nanowires or electrons moving along strong magnetic field lines, have peculiar thermalization physics. The binary collision of pointlike particles, typically the dominant process for reaching thermal equilibrium in higher-dimensional systems, cannot thermalize a 1D system. We study how dilute classical 1D gases thermalize through three-body collisions. We consider a system of identical classical point particles with pairwise repulsive inverse power-law potential V ij ∝ 1/|x i –x j | n or the pairwise Lennard-Jones potential. Using Monte Carlo methods, we compute a collision kernel and use it in the Boltzmann equation to evolve a perturbed thermal state with temperature T toward equilibrium. We explain the shape of the kernel and its dependence on the system parameters. Additionally, we implement molecular dynamics simulations of a many-body gas and show agreement with the Boltzmann evolution in the low-density limit. For the inverse power-law potential, the rate of thermalization is proportional to ρ 2 ⁢T$\frac{1}{2}$ – $\frac{1}{n}$, where ρ is the number density. Furthermore, the corresponding proportionality constant decreases with increasing n.

1-dimensional systems↗