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Results for “DIFFUSION THEORY”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Cosmic ray diffusion: Report of the Workshop in Cosmic Ray Diffusion Theory

A workshop in cosmic ray diffusion theory was held at Goddard Space Flight Center on May 16-17, 1974. Topics discussed and summarized are: (1) cosmic ray measurements as related to diffusion theory; (2) quasi-linear theory, nonlinear theory, and computer simulation of cosmic ray pitch-angle diffusion; and (3) magnetic field fluctuation measurements as related to diffusion theory.

Birmingham, T. J.↗
NASA NTRS1985

The application of diffusion theory to the analysis of hydrogen desorption data at 25 deg C

The application of diffusion theory to the analysis of hydrogen desorption data (coulombs of H2 desorbed versus time) has been studied. From these analyses, important information concerning hydrogen solubilities and the nature of the hydrogen distributions in the metal has been obtained. Two nickel base alloys, Rene' 41 and Waspaloy, and one ferrous alloy, 4340 steel, are studied in this work. For the nickel base alloys, it is found that the hydrogen distributions after electrolytic charging conforms closely to those which would be predicted by diffusion theory. For Waspaloy samples charged at 5,000 psi, it is found that the hydrogen distributions are essentially the same as those obtained by electrolytic charging. The hydrogen distributions in electrolytically charged 4340 steel, on the other hand, are essentially uniform in nature, which would not be predicted by diffusion theory. A possible explanation has been proposed. Finally, it is found that the hydrogen desorption is completely explained by the nature of the hydrogen distribution in the metal, and that the fast hydrogen is not due to surface and sub-surface hydride formation, as was originally proposed.

Danford, M. D.↗
DOE OSTI2014

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Hydromagnetic waves and cosmic ray diffusion theory

Pitch angle diffusion of cosmic rays in hydromagnetic wave fields is considered strictly within the quasilinear approximation. It is shown that the popular assumption of an isotropic power spectrum tensor of magnetic fluctuations requires in this case equal forms and magnitudes of Alfven and magnetosonic wave spectra - a situation which is generally unlikely. The relative contributions to the pitch angle diffusion coefficient from the cyclotron resonances and Landau resonance due to the different types of waves are evaluated for a typical situation in the solar wind. Since in this approximation also the Landau resonance does not lead to particle reflections a proper consideration of the nonlinear particle orbits is indeed necessary to overcome the well known difficulties of quasilinear scattering theory for cosmic rays near 90 degrees pitch angle.

Lee, M. A.↗
NASA NTRS1977

Some basic mathematical methods of diffusion theory

An introductory treatment of the fundamentals of diffusion theory is presented, starting with molecular diffusion and leading up to the statistical methods of turbulent diffusion. A multilayer diffusion model, designed to permit concentration and dosage calculations downwind of toxic clouds from rocket vehicles, is described. The concepts and equations of diffusion are developed on an elementary level, with emphasis on atmospheric applications.

Giere, A. C.↗
DOE OSTI2014

Detailed numerical investigation of the Bohm limit in cosmic ray diffusion theory

A standard model in cosmic ray diffusion theory is the so-called Bohm limit in which the particle mean free path is assumed to be equal to the Larmor radius. This type of diffusion is often employed to model the propagation and acceleration of energetic particles. However, recent analytical and numerical work has shown that standard Bohm diffusion is not realistic. In the present paper, we perform test-particle simulations to explore particle diffusion in the strong turbulence limit in which the wave field is much stronger than the mean magnetic field. We show that there is indeed a lower limit of the particle mean free path along the mean field. In this limit, the mean free path is directly proportional to the unperturbed Larmor radius like in the traditional Bohm limit, but it is reduced by the factor δB/B {sub 0} where B {sub 0} is the mean field and δB the turbulent field. Although we focus on parallel diffusion, we also explore diffusion across the mean field in the strong turbulence limit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A Variational Nodal Approach to 2D/1D Pin Resolved Neutron Transport: I Diffusion Theory

The variational nodal method (VNM) as implemented in the VARIANT code has been widely employed to fast reactor cores, but much less so for thermal reactors. In what follows we report the initial phase of development of the PANX code (Purdue - Argonne - Northwestern - Xi'an) for three-dimensional pin resolved PWR transport calculations. In two dimensions, prototype modifications of VARIANT using finite elements to obtain heterogeneous nodes and quasi-reflected interface conditions to reduce the high angular-order interface conditions, have been successfully employed to the 2D C5G7 benchmark. In three dimensions, however, the polynomial interface conditions employed in VARIANT smear fuel and coolant at each axial interface, leading to lack of convergence as the axial mesh is refined. This problem is also encountered in the 2D/1D approximations in MOC based methods. The intent of this work is to eliminate these interface homogenization effects from VNM calculations. For clarity, in this work we examine these phenomena in diffusion theory. The next stage of development will incorporate spherical harmonic trial functions to achieve more accurate transport solutions. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Hydromagnetic waves and cosmic-ray diffusion theory

Pitch-angle (and energy) diffusion of cosmic rays in hydromagnetic wave fields is considered. The treatment remains strictly within the quasi-linear approximation. It is shown that the popular assumption of an isotropic power spectrum tensor of magnetic fluctuations requires in this case equal forms and magnitudes of Alfven and magnetosonic wave spectra - a situation which is generally unlikely. The relative contributions to the pitch-angle diffusion coefficient from the cyclotron resonances and Landau resonance due to the different types of waves are evaluated for a typical situation in the solar wind. Since the Landau resonance in this approximation also does not lead to particle reflections, a proper consideration of the nonlinear particle orbits is indeed necessary to overcome the well-known difficulties of quasi-linear scattering theory for cosmic rays near 90 deg pitch angle.

Lee, M. A.↗
NASA NTRS1975

Modulation and diffusion theory of cosmic rays

Papers given on the modulation of galactic cosmic rays by the solar wind at the 14th International Cosmic Ray Conference are reviewed. Some of the topics treated in this review are Pioneer and Helios radial gradient measurement, heliolatitude effects in modulation models, diffusion (scattering) theory - including pitch angle diffusion diagrams - solar flare particle transport theory and cosmic ray fluctuations at neutron monitor energies.

Forman, M. A.↗
NASA NTRS1973

A new approach to cosmic ray diffusion theory

An approach is presented for deriving a diffusion equation for charged particles in a static, random magnetic field. The approach differs from the usual, quasi-linear one, in that particle orbits in the average field are replaced by particle orbits in a partially averaged field. In this way the fluctuating component of the field significantly modifies the particle orbits in those cases where the orbits in the average field are unrealistic. The method permits the calculation of a finite value for the pitch angle diffusion coefficient for particles with a pitch angle of 90 rather than the divergent or ambiguous results obtained by quasi-linear theories. Results of the approach are compared with results of computer simulations using Monte Carlo techniques.

Jones, F. C.↗
NASA NTRS2016

Passive Rocket Diffuser Theory: A Re-Examination of Minimum Second Throat Size

Second-throat diffusers serve to isolate rocket engines from the effects of ambient back pressure during testing without using active control systems. Among the most critical design parameters is the relative area of the diffuser throat to that of the nozzle throat. A smaller second throat is generally desirable because it decreases the stagnation-to-ambient pressure ratio the diffuser requires for nominal operation. There is a limit, however. Below a certain size, the second throat can cause pressure buildup within the diffuser and prevent it from reaching the start condition that protects the nozzle from side-load damage. This paper presents a method for improved estimation of the minimum second throat area which enables diffuser start. The new 3-zone model uses traditional quasi-one-dimensional compressible flow theory to approximate the structure of two distinct diffuser flow fields observed in Computational Fluid Dynamics (CFD) simulations and combines them to provide a less-conservative estimate of the second throat size limit. It is unique among second throat sizing methods in that it accounts for all major conical nozzle and second throat diffuser design parameters within its limits of application. The performance of the 3-zone method is compared to the historical normal shock and force balance methods, and verified against a large number of CFD simulations at specific heat ratios of 1.4 and 1.25. Validation is left as future work, and the model is currently intended to function only as a first-order design tool.

Jones, Daniel R.↗
NASA NTRS1973

New approach to cosmic-ray diffusion theory.

We have investigated a new approach to deriving a diffusion equation for charged particles in a static, random magnetic field. Our method incorporates essential effects of the magnetic fluctuations in the lowest order particle orbits. Significant corrections to the usual quasilinear diffusion coefficient for cosmic rays with pitch angles near 90 deg are a consequence. Monte Carlo results bear out the validity of our theory.

Jones, F. C.↗
NASA NTRS1974

A new approach to cosmic ray diffusion theory

We have investigated a new approach to deriving a diffusion equation for charged particles in a static, random magnetic field. Our approach differs from the usual, quasi-linear one, in that we replace particle orbits in the average field by particle orbits in a partially averaged field. In this way, the fluctuating component of the field significantly modifies the particle orbits in those cases where the orbits in the average field are unrealistic. This method allows us to calculate a finite value for the pitch angle diffusion coefficient for particles with a pitch angle of 90 deg rather than the divergent or ambiguous results obtained by quasi-linear theories.

Jones, F. C.↗
NASA NTRS1973

Investigation of resonance integrals occurring in cosmic ray diffusion theory

Critical assessment of two versions of a procedure for calculating the pitch angle diffusion coefficient for cosmic rays in a static random magnetic field using the 'resonance integral' method of Hasselmann and Wiberenz (1968) and Jokipii (1972). One of these versions is shown to represent the physics of the situation more accurately than the other.

Jones, F. C.↗
NASA NTRS1977

The velocity correlation function in cosmic-ray diffusion theory

It is shown that Earl's (1973) eigenvalue sum for the cosmic-ray spatial diffusion coefficient parallel to the mean magnetic field is precisely equivalent to the time integral of the particle-velocity correlation function parallel to the mean field. A derivation due to Kubo (1957) is applied to cosmic-ray pitch-angle scattering, and it is proven that all nine components of the cosmic-ray diffusion tensor can be expressed as integrals over the velocity correlation function. A pitch-angle correlation function is derived, and the effect of long-wavelength turbulence on the velocity correlation function and spatial diffusion coefficients is examined. Application of the velocity-correlation method to a realistic case involving both pitch-angle scattering and appreciable fluctuation in the direction of the local field indicates that long-wavelength turbulence in the local field reduces the parallel diffusion coefficient and places an upper limit on the ratio of the perpendicular to parallel diffusion coefficients.

Forman, M. A.↗