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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

Good, Brian↗
NASA NTRS2000

SUPREM-DSMC: A New Scalable, Parallel, Reacting, Multidimensional Direct Simulation Monte Carlo Flow Code

An AFRL/NRL team has recently been selected to develop a scalable, parallel, reacting, multidimensional (SUPREM) Direct Simulation Monte Carlo (DSMC) code for the DoD user community under the High Performance Computing Modernization Office (HPCMO) Common High Performance Computing Software Support Initiative (CHSSI). This paper will introduce the JANNAF Exhaust Plume community to this three-year development effort and present the overall goals, schedule, and current status of this new code.

Campbell, David↗
NASA NTRS2000

CLUST - EVAP Monte Carlo Simulation Applications for Determining Effective Energy Deposition in Silicon by High Energy Protons

The CLUST-EVAP is a Monte Carlo simulation of the interaction of high energy (25 - 400 MeV) protons with silicon nuclei. The initial nuclear cascade stage is modeled using the CLUST model developed by Indiana University over 30 years ago. The second stage, in which the excited nucleus evaporates particles in random directions, is modeled according to the evaporation algorithm provided by H. H. K. Tang of IBM. Using the CLUST-EVAP code to model fragment produ6tion and the Vavilov-Landau theory to model fluctuations in direct ionization in thin silicon layers, we have predicted energy deposition in silicon components for various geometrical configurations. We have compared actual measurements with model predictions for geometry's such as single, thin silicon particle detectors, telescopic particle detectors flown in space to measure the environment, and thin sensitive volumes of modern micro-electronic components. We have recently compared the model predictions with actual measurements made by the DOSTEL spectrometer flown in the Shuttle payload bay on STS-84. The model faithfully reproduces the features and aids in interpretation of flight results of this instrument. We have also applied the CLUST-EVAP model to determine energy deposition in the thin sensitive volumes of modern micro-electronic components. We have accessed the ability of high energy (200 MeV) protons to induce latch-up in certain devices that are known to latch up in heavy ion environments. However, some devices are not nearly as susceptible to proton induced latch-up as expected according to their measured heavy ion latch-up cross sections. The discrepancy is believed to be caused by the limited range of the proton-silicon interaction fragments. The CLUST-EV AP model was used to determine a distribution of these fragments and their range and this is compared to knowledge of the ranges required based on the known device structure. This information is especially useful in accessing the risk to on-orbit perfonnance in a heavy ion environment based on testing performed with only protons.

ONeill, Pat M.↗
NASA NTRS1988

Grid generation and adaptation for the Direct Simulation Monte Carlo Method

A grid generation and adaptation procedure based on the method of transfinite interpolation is incorporated into the Direct Simulation Monte Carlo Method of Bird. In addition, time is advanced based on a local criterion. The resulting procedure is used to calculate steady flows past wedges and cones. Five chemical species are considered. In general, the modifications result in a reduced computational effort. Moreover, preliminary results suggest that the simulation method is time step dependent if requirements on cell sizes are not met.

Olynick, David P.↗
NASA NTRS1991

Application of the extended boundary condition method to Monte Carlo simulations of scattering of waves by two-dimensional random rough surfaces

The extended boundary condition method is applied to Monte Carlo simulations of two-dimensional random rough surface scattering. The numerical results are compared with one-dimensional random rough surfaces obtained from the finite-element method. It is found that the mean scattered intensity from two-dimensional rough surfaces differs from that of one dimension for rough surfaces with large slopes.

Tsang, L.↗
NASA NTRS1991

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

Boyd, Iain D.↗
NASA NTRS1993

Numerical simulation of rarefied flow through a slit. I - Direct simulation Monte Carlo results

The pressure-driven flow of a rarefied monatomic gas through a two-dimensional slit is simulated using the direct simulation Monte Carlo technique. Of particular interest is the change in flow field structure as pressure ratio and Knudsen number are varied. Comparisons are made to quantify the limits of validity of free-molecular theory and approximate, nearly free-molecular iterative methods. Also addressed is the sensitivity of the numerical solutions to grid structure and boundary conditions. The free-molecular theory is found to predict quantitative flow field properties (e.g., centerline velocities or downstream flux profiles) reasonably well for large finite Knudsen number with the error dependent on the pressure ratio. The nearly free-molecular corrections are shown to have limited range of applicability. A previously derived parameter is found to correlate total mass flux well as a function of pressure ratio and Knudsen number over a large portion of the transitional regime.

Wadsworth, D. C.↗
DOE OSTI2024

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

In this study, we present a novel orientation discretization approach based on the rhombic triacontahedron for Monte Carlo simulations of semiflexible polymer chains, aiming at enhancing structural analysis through rheo-small-angle scattering (rheo-SAS). Our approach provides a more accurate representation of the geometric features of semiflexible chains under deformation, surpassing the capabilities of traditional lattice structures. Validation against the Kratky–Porod chain system demonstrated superior consistency, underscoring its potential to significantly improve the precision of uncovering geometric details from rheo-SAS data. Further, this approach opens new avenues for investigating the conformations of semiflexible polymers and mechanically induced phase transitions in more complex polymer structures, offering deeper insights into their behavior under various conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Application of the direct simulation Monte Carlo method to the full shuttle geometry

A new set of programs has been developed for the application of the direct simulation Monte Carlo (or DSMC) method to rarefied gas flows with complex three-dimensional boundaries. The programs are efficient in terms of the computational load and also in terms of the effort required to set up particular cases. This efficiency is illustrated through computations of the flow about the Shuttle Orbiter. The general flow features are illustrated for altitudes from 170 to 100 km. Also, the computed lift-drag ratio during re-entry is compared with flight measurements.

Bird, G. A.↗
NASA NTRS2005

Influence of a fat layer on the near infrared spectra of human muscle: quantitative analysis based on two-layered Monte Carlo simulations and phantom experiments

The influence of fat thickness on the diffuse reflectance spectra of muscle in the near infrared (NIR) region is studied by Monte Carlo simulations of a two-layer structure and with phantom experiments. A polynomial relationship was established between the fat thickness and the detected diffuse reflectance. The influence of a range of optical coefficients (absorption and reduced scattering) for fat and muscle over the known range of human physiological values was also investigated. Subject-to-subject variation in the fat optical coefficients and thickness can be ignored if the fat thickness is less than 5 mm. A method was proposed to correct the fat thickness influence. c2005 Optical Society of America.

NASA Discipline Life Sciences Technologies↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

Accurate prediction of aerothermodynamic loads in thermal non-equilibrium flows requires precise modeling of internal energy exchange. While previous direct simulation Monte Carlo frameworks have successfully implemented discrete rotational energy models for diatomic species, the treatment of polyatomic molecules has traditionally relied on continuous energy assumptions that break down at low temperatures and neglect critical high-temperature corrections. This study extends the discrete rotational energy models of Boyd and Gimelshein to fully encompass polyatomic molecules. The proposed framework implements quantized rotational energy level sampling for linear, spherical, and symmetric/asymmetric top rotors. Crucially, the model incorporates centrifugal distortion to address the limitations of the rigid-rotor assumption at hypersonic temperatures, and accounts for nuclear spin parity, which dictates the permissible rotational states and macroscopic specific heats at low temperatures. The model is verified through equilibrium sampling procedures, demonstrating agreement with theoretical quantum Boltzmann distributions and accurately reproducing thermophysical properties across a wide range of temperatures.

DSMC↗
NASA NTRS2022

Recommended Direct Simulation Monte Carlo Collision Model Parameters for Reacting Methane Flows

While hydrocarbon combustion and gas-surface interactions have been simulated for a variety of applications in continuum solvers, such processes have been rarely investigated in Direct Simulation Monte Carlo (DSMC). Thus Variable Hard/Soft Sphere (VHS/VSS)collision parameters are not available for most molecules of interest in the decomposition of methane, a significant pyrolysis gas product and potential atmospheric species for Titan re-entries. As these properties are essential for accurate modeling of gas transport and thermochemical effects, a method must be devised to compute them for use in DSMC. In this study, the methodology outlined in Stephani et al is utilized to compute the VHS/VSS parameters by fitting the Ω(1,1)and Ω(2,2) collision integrals [1]. These collision integrals are typically computed from intermolecular potentials and are used in CFD simulations to calculate transport properties such as viscosity, thermal conductivity, and diffusion. This approach ensures consistency between micro-scale collisions and macro-scale transport properties. To produce the necessary collision integrals needed for the fitting routine, we utilize the method described by Laricchiuta et al, where collision integrals are computed based on the constituent particles’ polarizability and effective electron number [2].Preliminary computations of pure-species Ω(1,1)and Ω(2,2)collision integrals produced from the coupled approach of Stephani et al and Laricchiuta et al for methane show good agreement with those computed via available ab-initio Potential Energy Surface Computations, as seen in Figure 1. Above 300K, no more than 12% deviation is observed between the two results over the temperature range of the fitted PES data [3].Current results of this study include full collision-specificVSS transport properties for a complex-species mixture involving major byproducts of pure methane decomposition. Targeted final results will include a comprehensive list of VSS parameters relevant toDSMC simulations of Titan atmospheric entry, based on the reduced kinetic model of Savajano et al [4].

M R Gosma↗
NASA NTRS2002

Status of the Space Radiation Monte Carlos Simulation Based on FLUKA and ROOT

The NASA-funded project reported on at the first IWSSRR in Arona to develop a Monte-Carlo simulation program for use in simulating the space radiation environment based on the FLUKA and ROOT codes is well into its second year of development, and considerable progress has been made. The general tasks required to achieve the final goals include the addition of heavy-ion interactions into the FLUKA code and the provision of a ROOT-based interface to FLUKA. The most significant progress to date includes the incorporation of the DPMJET event generator code within FLUKA to handle heavy-ion interactions for incident projectile energies greater than 3GeV/A. The ongoing effort intends to extend the treatment of these interactions down to 10 MeV, and at present two alternative approaches are being explored. The ROOT interface is being pursued in conjunction with the CERN LHC ALICE software team through an adaptation of their existing AliROOT software. As a check on the validity of the code, a simulation of the recent data taken by the ATIC experiment is underway.

Andersen, Victor↗
NASA NTRS1990

Monte Carlo simulation of nonadiabatic expansion in cometary atmospheres - Halley

Monte Carlo methods developed for the characterization of velocity-dependent collision processes and ballistic transports in planetary exospheres form the basis of the present computer simulation of icy comet atmospheres, which iteratively undertakes the simultaneous determination of velocity distribution for five neutral species (water, together with suprathermal OH, H2, O, and H) in a flow regime varying from the hydrodynamic to the ballistic. Experimental data from the neutral mass spectrometer carried by Giotto for its March, 1986 encounter with Halley are compared with a model atmosphere.

Hodges, R. Richard, Jr.↗
NASA NTRS1985

EAS accompanied by gamma-families at Mt. Norikura and comparison with Monte Carlo simulation

The experimental data of extensive air showers (EAS) accompanied by gamma-families, with total energy greater than 10 TeV, were compared with a Monte Carlo simulation with a rising cross section proportional to E sup 0.04 for the p-air inelastic cross section. It is found that the absolute intensity of size spectrum of such EAS is strongly affected by the primary protons intensity at 10 to the 15th power approx. 10 to the 16th power eV region and the experimental size spectrum agrees with the simulated spectra for the p-poor primary composition better than the p-rich one.

Shima, M.↗
NASA NTRS1985

Monte Carlo simulation of a new gamma ray telescope

A new Monte Carlo code has been written to simulate the response of the new University of California double scatter gamma ray telescope. This package of modular software routines, written in VAX FORTRAN 77 simulates the detection of 0.1 to 35 MeV gamma rays. The new telescope is flown from high altitude balloons to measure medium energy gamma radiation from astronomical sources. This paper presents (1) the basic physics methods in the code, and (2) the predicted response functions of the telescope. Gamma ray processes include Compton scattering, pair production and photoelectric absorption in plastic scintillator, NaI(Tl) and aluminum. Electron transport processes include ionization energy loss, multiple scattering, production of bremsstrahlung photons and positron annihilation.

Simone, J.↗
NASA NTRS1994

Radiative interactions in chemically reacting compressible nozzle flows using Monte Carlo simulations

The two-dimensional spatially elliptic Navier-Stokes equations have been used to investigate the radiative interactions in chemically reacting compressible flows of premixed hydrogen and air in an expanding nozzle. The radiative heat transfer term in the energy equation is simulated using the Monte Carlo method (MCM). The nongray model employed is based on the statistical narrow band model with an exponential-tailed inverse intensity distribution. The spectral correlation has been considered in the Monte Carlo formulations. Results obtained demonstrate that the effect of radiation on the flow field is minimal but its effect on the wall heat transfer is significant. Extensive parametric studies are conducted to investigate the effects of equivalence ratio, wall temperature, inlet flow temperature, and the nozzle size on the radiative and conductive wall fluxes.

Liu, J.↗