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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations

Here, this report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in α-Zr and Zircaloy, without altering the kinetics of long-range diffusion. Above room temperature, hydrogen diffusion in α-Zr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along < c > is found to be slightly higher than that along < a >, with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in α-Zr, the same method can be extended for on-lattice diffusion in hcp metals, or systems with similar trapping basins.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ion diffusion coefficients in poly(3-alkylthiophenes) for energy conversion and biosensing: role of side-chain length and microstructure

Conductive polymers are promising materials as active elements for energy storage and conversion devices due to mixed ion–electron conduction. The ion diffusion coefficient is a relative measure of the efficacy of ion transport, allowing for comparison between materials and electrochemical conditions. In this work, diffusion coefficients of hexafluorophosphate (PF6–) counterions in poly(3-alkylthiophene) (P3AT) materials are measured as a function of both side-chain length and microstructure using electrochemical impedance spectroscopy (EIS). For semi-crystalline films, the diffusion coefficient is found to be anomalous and nearly independent of applied electrochemical potential. Here, the anomalous behavior of diffusion indicates that spin casting yields compact films with an enthalpic barrier to ion transport, attributed to ionic trapping. Diffusion coefficient values ~10 –11 cm 2 s –1 were measured for all films, indicating interchain spacing, in the absence of strong intermolecular interactions with the electrolyte, is not a viable design strategy to control ion transport. For the prototypical system of poly(3-hexylthiophene), we observe almost no potential dependence in ion transport for regioregular and regiorandom films of comparable molecular weight, with both exhibiting anomalous diffusion. Alternatively, changing the microstructure of poly(3-hexylthiophene) to a mostly amorphous, ion-imprinted structure yields ~500× increase in the diffusion coefficient to ~2 × 10 –8 cm 2 s –1 at 0.8 V vs. Ag/Ag + with behavior closer to ordinary diffusion. Collectively, these results indicate new insight into ion transport in conductive polymers, where ionic trapping effects can be mitigated through electrodeposition protocols over post-synthesis processing (i.e. spin coating).

14 SOLAR ENERGY↗
DOE OSTI2011

Real-Valued Semigroups and (Causal) Diffusion

It can be shown that a process modeled by a strongly continuous real-valued semigroup (that has a space convolution operator as infinitesimal generator) cannot satisfy causality. By causality we mean that a characteristic feature of a process like an interface or a front must propagate with a finite speed. We present and discuss a causal model of diffusion that satisfies the semigroup property at a discrete set of time instants M:={l_brace}m{tau}|m is an element of N{sub 0}{r_brace} and that in contrast to the classical diffusion model is not smooth. More precisely, if v denotes the concentration of a substance diffusing with constant speed, then v is continuous but its time derivative is discontinuous at the discrete set M of time instants. It is this property of (causal) diffusion that forbids the classical limit procedure {tau}{yields}0 that leads to the noncausal diffusion model in Stochastics. Finally, we give two explanations why in some cases the discretization of the noncausal diffusion model can be considered as an approximation of the causal diffusion model. In particular, we present an inhomogeneous wave equation with a time dependent coefficient that is satisfied by causal diffusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Diffusion of co-implanted carbon and boron in silicon and its effect on excess self-interstitials

Diffusion of co-implanted carbon (C) and boron (B) in silicon (Si) and its effect on excess Si self-interstitials (I's) after annealing at 800 and 1000 deg. C were investigated by means of secondary ion mass spectrometry. The experimental results showed that C diffusion was not significant at 800 and 1000 deg. C but later became visible for longer annealing times at 1000 deg. C. B diffusion was reduced by the presence of C when no significant C diffusion was observed, but it was enhanced when C diffusion was observed. These results indicate that all implanted C atoms form immobile CI clusters with excess I in the amount of implanted C and that these CI clusters are stable and trap I to reduce B diffusion. On the contrary, CI clusters are dissolved to emit I for longer annealing times at 1000 deg. C and both B and C diffusion are enhanced. Diffusion simulation based on these models fits the experimental profiles of B and C.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Electro-diffusion in a plasma with two ion species

Electric field is a thermodynamic force that can drive collisional inter-ion-species transport in a multicomponent plasma. In an inertial confinement fusion capsule, such transport causes fuel ion separation even with a target initially prepared to have equal number densities for the two fuel ion species. Unlike the baro-diffusion driven by ion pressure gradient and the thermo-diffusion driven by ion and electron temperature gradients, electro-diffusion has a critical dependence on the charge-to-mass ratio of the ion species. Specifically, it is shown here that electro-diffusion vanishes if the ion species have the same charge-to-mass ratio. An explicit expression for the electro-diffusion ratio is obtained and used to investigate the relative importance of electro- and baro-diffusion mechanisms. In particular, it is found that electro-diffusion reinforces baro-diffusion in the deuterium and tritium mix, but tends to cancel it in the deuterium and helium-3 mix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Phosphorus out-diffusion in laser molten silicon

Laser doping via liquid phase diffusion enables the formation of defect free pn junctions and a tailoring of diffusion profiles by varying the laser pulse energy density and the overlap of laser pulses. We irradiate phosphorus diffused 100 oriented p-type float zone silicon wafers with a 5 μm wide line focused 6.5 ns pulsed frequency doubled Nd:YVO{sub 4} laser beam, using a pulse to pulse overlap of 40%. By varying the number of laser scans N{sub s} = 1, 2, 5, 10, 20, 40 at constant pulse energy density H = 1.3 J/cm{sup 2} and H = 0.79 J/cm{sup 2} we examine the out-diffusion of phosphorus atoms performing secondary ion mass spectroscopy concentration measurements. Phosphorus doping profiles are calculated by using a numerical simulation tool. The tool models laser induced melting and re-solidification of silicon as well as the out-diffusion of phosphorus atoms in liquid silicon during laser irradiation. We investigate the observed out-diffusion process by comparing simulations with experimental concentration measurements. The result is a pulse energy density independent phosphorus out-diffusion velocity v{sub out} = 9 ± 1 cm/s in liquid silicon, a partition coefficient of phosphorus 1 < k{sub p} < 1.1 and a diffusion coefficient D = 1.4(±0.2)cm{sup 2}/s × 10{sup −3 }× exp[−183 meV/(k{sub B}T)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Self-diffusion in the non-Newtonian regime of shearing liquid crystal model systems based on the Gay-Berne potential

The self-diffusion coefficients of nematic phases of various model systems consisting of regular convex calamitic and discotic ellipsoids and non-convex bodies such as bent-core molecules and soft ellipsoid strings have been obtained as functions of the shear rate in a shear flow. Then the self-diffusion coefficient is a second rank tensor with three different diagonal components and two off-diagonal components. These coefficients were found to be determined by a combination of two mechanisms, which previously have been found to govern the self-diffusion of shearing isotropic liquids, namely, (i) shear alignment enhancing the diffusion in the direction parallel to the streamlines and hindering the diffusion in the perpendicular directions and (ii) the distortion of the shell structure in the liquid whereby a molecule more readily can escape from a surrounding shell of nearest neighbors, so that the mobility increases in every direction. Thus, the diffusion parallel to the streamlines always increases with the shear rate since these mechanisms cooperate in this direction. In the perpendicular directions, these mechanisms counteract each other so that the behaviour becomes less regular. In the case of the nematic phases of the calamitic and discotic ellipsoids and of the bent core molecules, mechanism (ii) prevails so that the diffusion coefficients increase. However, the diffusion coefficients of the soft ellipsoid strings decrease in the direction of the velocity gradient because the broadsides of these molecules are oriented perpendicularly to this direction due the shear alignment (i). The cross coupling coefficient relating a gradient of tracer particles in the direction of the velocity gradient and their flow in the direction of the streamlines is negative and rather large, whereas the other coupling coefficient relating a gradient in the direction of the streamlines and a flow in the direction of the velocity gradient is very small.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles study of migration and diffusion mechanisms of helium in α-Be

The behavior of interstitial helium in α-Be has been studied with first-principles method. It is found that the most favored position for helium is the basal octahedral (BO) site, closely followed by the basal tetrahedral (BT) site, in agreement with previous predictions. The interaction energy between the helium and the neighborhood Be atoms and the deformation energy of α-Be matrix are calculated. The feasible minimum-energy pathways (MEP) of interstitial helium atoms in α-Be matrix and the corresponding atomic structures of the saddle points associated with the each MEP are investigated. The temperature-dependent diffusion coefficients have also been predicted. It is confirmed that the interstitial helium diffuses two-dimensionally at low temperatures; however, it can diffuse three-dimensionally at higher temperatures. Besides, the microscopic parameters in the pre-factor and activation energy of the diffusion coefficients are obtained. Both diffusion coefficients are higher than the available experiment data, which may attribute to the fact that under real condition the diffusion is not free, i.e. the actual α-Be matric has various defects and impurities which heavily affect the diffusion of helium. Therefore, our theoretical prediction is the upper bound for helium diffusion in α-Be matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Study of defect formation from process step anomalies in limited boron source diffusion in crystalline silicon

In limited dopant source diffusion process, the deposition and the drive in conditions of the source play an important role in pn- junction formation. The pre diffusion anomalies can introduce defects in the emitter region during the process of diffusion which can glide into the bulk region. So, the defects formed in the emitter region due to different pre diffusion issues are studied in this work with boron spin on dopant source diffused in n-type crystalline Si. The samples are prepared for different diffusion conditions of times carried out at diffusion temperature of 900°C. Different characterization techniques used in this work confirms the presence of these defects in the emitter region. The dopant distribution under the same diffusion condition result in non- uniformity, varying the junction depth of the emitter. A single process step anomaly is sufficient enough to degrade the emitter performance and should be avoided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are utilized to provide a comprehensive assessment of diffusion in liquid n-hexane. We decompose translational diffusion into components along and orthogonal to the long axis of the molecule. Rotational diffusion is decomposed into tumbling and spinning motions about this axis. Our analysis yields four corresponding diffusion coefficients which are related to diagonal entries in the complete 6 × 6 diffusion tensor accounting for the three rotational and three translational degrees of freedom and for the potential coupling between them. However, coupling between different degrees of freedom is expected to be minimal for a natural choice of the molecular body-fixed axis, so then off-diagonal entries in the tensor are negligible. This expectation is supported by a hydrodynamic analysis of the diffusion tensor which treats the liquid surrounding the molecule being tracked as a viscous continuum. Thus, the EFP MD analysis provides a comprehensive characterization of diffusion and also reveals expected shortcomings of the hydrodynamic treatment, particularly for rotational diffusion, when applied to neat liquids.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

MAGNETIZATION OF CLOUD CORES AND ENVELOPES AND OTHER OBSERVATIONAL CONSEQUENCES OF RECONNECTION DIFFUSION

Recent observational results for magnetic fields in molecular clouds reviewed by Crutcher seem to be inconsistent with the predictions of the ambipolar diffusion theory of star formation. These include the measured decrease in mass to flux ratio between envelopes and cores, the failure to detect any self-gravitating magnetically subcritical clouds, the determination of the flat probability distribution function (PDF) of the total magnetic field strengths implying that there are many clouds with very weak magnetic fields, and the observed scaling B{proportional_to}{rho}{sup 2/3} that implies gravitational contraction with weak magnetic fields. We consider the problem of magnetic field evolution in turbulent molecular clouds and discuss the process of magnetic field diffusion mediated by magnetic reconnection. For this process that we termed 'reconnection diffusion', we provide a simple physical model and explain that this process is inevitable in view of the present-day understanding of MHD turbulence. We address the issue of the expected magnetization of cores and envelopes in the process of star formation and show that reconnection diffusion provides an efficient removal of magnetic flux that depends only on the properties of MHD turbulence in the core and the envelope. We show that as the amplitude of turbulence as well as the scale of turbulent motions decrease from the envelope to the core of the cloud, the diffusion of the magnetic field is faster in the envelope. As a result, the magnetic flux trapped during the collapse in the envelope is being released faster than the flux trapped in the core, resulting in much weaker fields in envelopes than in cores, as observed. We provide simple semi-analytical model calculations which support this conclusion and qualitatively agree with the observational results. Magnetic reconnection is also consistent with the lack of subcritical self-gravitating clouds, with the observed flat PDF of field strengths, and with the scaling of field strength with density. In addition, we demonstrate that the reconnection diffusion process can account for the empirical Larson relations and list a few other implications of the reconnection diffusion concept. We argue that magnetic reconnection provides a solution to the magnetic flux problem of star formation that agrees better with observations than the long-standing ambipolar diffusion paradigm. Due to the illustrative nature of our simplified model we do not seek quantitative agreement, but discuss the complementary nature of our approach to the three-dimensional MHD numerical simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Cosmology with matter diffusion

We construct a viable cosmological model based on velocity diffusion of matter particles. In order to ensure the conservation of the total energy-momentum tensor in the presence of diffusion, we include a cosmological scalar field φ which we identify with the dark energy component of the universe. The model is characterized by only one new degree of freedom, the diffusion parameter σ. The standard ΛCDM model can be recovered by setting σ = 0. If diffusion takes place (σ > 0) the dynamics of the matter and of the dark energy fields are coupled. We argue that the existence of a diffusion mechanism in the universe may serve as a theoretical motivation for interacting models. We constrain the background dynamics of the diffusion model with Supernovae, H(z) and BAO data. We also perform a perturbative analysis of this model in order to understand structure formation in the universe. We calculate the impact of diffusion both on the CMB spectrum, with particular attention to the integrated Sachs-Wolfe signal, and on the matter power spectrum P(k). The latter analysis places strong constraints on the magnitude of the diffusion mechanism but does not rule out the model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

K-space algorithmic reconstruction (KAREN): a robust statistical methodology to separate Bragg and diffuse scattering

Diffuse scattering occurring in the Bragg diffraction pattern of a long-range-ordered structure represents local deviation from the governing regular lattice. However, interpreting the real-space structure from the diffraction pattern presents a significant challenge because of the dramatic difference in intensity between the Bragg and diffuse components of the total scattering function. In contrast to the sharp Bragg diffraction, the diffuse signal has generally been considered to be a weak expansive or continuous background signal. In this paper, using 1D and 2D models, it is demonstrated that diffuse scattering in fact consists of a complex array of high-frequency features that must not be averaged into a low-frequency background signal. To evaluate the actual diffuse scattering effectively, an algorithm has been developed that uses robust statistics and traditional signal processing techniques to identify Bragg peaks as signal outliers which can be removed from the overall scattering data and then replaced by statistically valid fill values. This method, described as a 'K-space algorithmic reconstruction' (KAREN), can identify Bragg reflections independent of prior knowledge of a system's unit cell. KAREN does not alter any data other than that in the immediate vicinity of the Bragg reflections, and reconstructs the diffuse component surrounding the Bragg peaks without introducing discontinuities which induce Fourier ripples or artifacts from underfilling `punched' voids. The KAREN algorithm for reconstructing diffuse scattering provides demonstrably better resolution than can be obtained from previously described punch-and-fill methods. The superior structural resolution obtained using the KAREN method is demonstrated by evaluating the complex ordered diffuse scattering observed from the neutron diffraction of a single plastic crystal of CBr 4 using pair distribution function analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Uranium and cesium diffusion in fuel cladding of electrogenerating channel

The results of reactor tests of a carbonitride fuel in a single-crystal cladding from a molybdenum-based alloy can be used in substantiating the operational reliability of fuels in developing a project of a megawatt space nuclear power plant. The results of experimental studies of uranium and cesium penetration into the single-crystal cladding of fuel elements with a carbonitride fuel are interpreted. Those fuel elements passed nuclear power tests in the Ya-82 pilot plant for 8300 h at a temperature of about 1500°C. It is shown that the diffusion coefficients for uranium diffusion into the cladding are virtually coincident with the diffusion coefficients measured earlier for uranium diffusion into polycrystalline molybdenum. It is found that the penetration of uranium into the cladding is likely to occur only in the case of a direct contact between the cladding and fuel. The experimentally observed nonmonotonic uranium-concentration profiles are explained in terms of predominant uranium diffusion along grain boundaries. It is shown that a substantially nonmonotonic behavior observed in our experiment for the uranium-concentration profile may be explained by the presence of a polycrystalline structure of the cladding in the surface region from its inner side. The diffusion coefficient is estimated for the grain-boundary diffusion of uranium. The diffusion coefficients for cesium are estimated on the basis of experimental data obtained in the present study.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Reduced diffusion and enhanced retention of multiple radionuclides from pore structure characterization of barrier materials for enhanced repository performance

Fluid flow and chemical transport in porous media are the macroscopic consequences of pore structure, which integrates geometry (e.g., pore size and surface area, pore-size distribution) and topology (e.g., pore connectivity). Low-permeability geological media whose pores are poorly interconnected will exhibit the characteristics of anomalous diffusion and sample size-dependent effective porosity, which will strongly impact long-term net diffusion and retention of radionuclides in geological repository settings involving different host rocks and barrier materials. A suite of innovative and complementary experimental approaches is utilized to study the microscopic pore structure and macroscopic fluid flow & chemical transport for a range of host rocks and barrier materials, in addition to standard clay minerals and reference rocks. With a particular focus on quantifying the presence and magnitude of “isolated” pores for a reduced effective porosity in low-permeability geomedia, the integrated methodologies for basic properties and pore structure characterization of these geomedia include X-ray diffraction, thin section petrography, grain size distribution, water immersion porosimetry after vacuum-pulling for full saturation, mercury intrusion porosimetry, nitrogen physisorption, scanning electron microscopy, X-ray computed tomography, and (ultra-)small angle neutron (X-ray) scattering. In addition, custom-designed gas diffusion, tracer recipe involving a range of anionic and cationic chemicals with subsequent analyses by laser ablation and inductively coupled plasma-mass spectrometry, along with batch sorption, column transport, and imbibition tests were conducted for coupled effects of pore structure and chemical retention/transport. From the perspectives of pore structure in conjunction with multiple and complementary approaches to examining a range of sample sizes under different observational scales, we find that the poor pore connectivity is prevalent in low-permeability media (mudstone and crystalline rock) that is related to geological processes (e.g., compaction, diagenesis and thermal maturation). For example, the deep and organic matter-rich mudstones have a much smaller effective porosity than the total porosity (as a result of poor pore connectivity) and associated diffusion coefficient, and the effective porosity & diffusion coefficients are also dependent upon the sample sizes used in the measurement. Similarly, most of the pore space in the shallow mudstone is also controlled by pore-throat diameters in the 5-50 nm range of intergranular pore types from its fine-grained nature, but with an overall good pore connectivity. However, the nm-sized pore space (physically pore-network architecture) and strong sorption capacities (chemical retention from clay minerals) of both shallow and deep mudstones lead to the synergistic retention of cationic radionuclides and their utilities as effective host rocks and barrier materials. Our unique approaches of studying how the micro-scale pore structure affect macro-scale fluid flow, diffusion & retention, and chemical transport produce improved mechanistic understanding, and realistic quantification, of diffusion and retention of typical radionuclides in a range of generic host rocks and barrier materials (clay/shale, salt, crystalline rock, and tuff), with the overall results leading to scientifically-based understanding of enhanced isolation (from both diffusion and retention) of radionuclides and improved confidence on the long-term performance of geological repository to store high-level radioactive wastes. In addition to the training of 25 undergraduates, graduates, and postdocs of UTA, the scientists (organizations) involved in performing this work (e.g., discussion, sample sharing, and operation of SANS and SAXS instruments) include Ed Matteo, Yifeng Wang, and Kristopher Kuhlman (Sandia National Laboratories), Jens Birkholzer, Liange Zheng, Tim Kneafsey, and Sharon Borglin (Lawrence Berkeley National Laboratory), Mavrik Zavarin (Lawrence Livermore National Laboratory), Yukio Tachi and Yuta Fukatsu (Japan Atomic Energy Agency), Mieke de Craen (Euridice, Belgium), Markus Bleuel (NIST), Wei-Ren Chen, Gergely Nagy, Changwoo Do, William Heller, Larry Anovitz, and Kenneth Littrell (ORNL), as well as Jan Illvsky, Ivan Kuzmenko, Ju-Sang Park and Jon Almers (ANL). Key deliverables include a total of 13 peer-reviewed journal articles (nine published and three under review), 23 presentations at scientific conferences (AAPG, AAPG Southwest Section, AGU, Asian Clay Conference, GSA, GSA South-Central Section, IHLRWM, InterPore, International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, International Conference on Coupled Processes in Fractured Geological Media: Observation, Modeling and Application), and academic institutions (UTA, New Mexico State University; University of Poitiers, France; University of Helsinki, Finland; Uppsala University, Sweden; Istanbul Technical University, Turkey) and other organizations (Andra, France; Posiva Oy, Finland).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2002

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Pade approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Pade interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Pade length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

NASA Discipline Life Sciences Technologies↗
NASA NTRS2000

Reduced xenon diffusion for quantitative lung study--the role of SF(6)

The large diffusion coefficients of gases result in significant spin motion during the application of gradient pulses that typically last a few milliseconds in most NMR experiments. In restricted environments, such as the lung, this rapid gas diffusion can lead to violations of the narrow pulse approximation, a basic assumption of the standard Stejskal-Tanner NMR method of diffusion measurement. We therefore investigated the effect of a common, biologically inert buffer gas, sulfur hexafluoride (SF(6)), on (129)Xe NMR and diffusion. We found that the contribution of SF(6) to (129)Xe T(1) relaxation in a 1:1 xenon/oxygen mixture is negligible up to 2 bar of SF(6) at standard temperature. We also measured the contribution of SF(6) gas to (129)Xe T(2) relaxation, and found it to scale inversely with pressure, with this contribution approximately equal to 1 s for 1 bar SF(6) pressure and standard temperature. Finally, we found the coefficient of (129)Xe diffusion through SF(6) to be approximately 4.6 x 10(-6) m(2)s(-1) for 1 bar pressure of SF(6) and standard temperature, which is only 1.2 times smaller than the (129)Xe self diffusion coefficient for 1 bar (129)Xe pressure and standard temperature. From these measurements we conclude that SF(6) will not sufficiently reduce (129)Xe diffusion to allow accurate surface-area/volume ratio measurements in human alveoli using time-dependent gas diffusion NMR.

Non-NASA Center↗
DOE OSTI2016

A FLEXIBLE NONLINEAR DIFFUSION ACCELERATION METHOD FOR THE FIRST ORDER EIGENVALUE SN EQUATIONS DISCRETIZED WITH DISCONTINUOUS FEM

This work describes a Nonlinear Diffusion Acceleration (NDA) method for the first order SN equations that discretizes both the transport equation and the associated diffusion system using discontinuous finite elements; the diffusion system is solved on a potentially coarser mesh and with a coarser energy group structure than the SN equations. The developed method differs from current methods by allowing the SN and diffusion system to be discretized with arbitrary FEM bases and by using an additive update of the SN system. The benefit of this capability is extension of the stability region to optically thicker mesh cells and stability without the necessity to underrelax the iterative algorithm. The presented method introduces the notion of consistency of the SN and diffusion solutions and derives suitable definitions of the cross sections, drift vectors, and element face closures. The NDA equations are solved using a Picard iteration scheme. Numerical results are presented for the C5G7 benchmark problem highlighting the effectiveness of the methods when deployed with the diffusion system discretized on the same mesh as the SN system. Additional results are presented for cases where the diffusion system features a coarser mesh, coarser energy group structure, or both, demonstrating its stability and effectiveness in these cases. It is observed that the effectiveness of the NDA method reduces when reducing the resolution of the associated diffusion system.

97 MATHEMATICS AND COMPUTING↗