A theory for molecular transport phenomena through thin membranes
Theory for molecular transport phenomena through thin membranes
MOLECULAR DIFFUSION↗
SEARCH · Search NASA
Results for “diffusive transport”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
The Transport Properties of Quasi–One-Dimensional Ba 3 Co 2 O 6 (CO 3 ) 0.7
We have performed combined elastic neutron diffuse, electrical transport, specific heat, and thermal conductivity measurements on the quasi–one-dimensional Ba 3 Co 2 O 6 (CO 3 ) 0.7 single crystal to characterize its transport properties. A modulated superstructure of polyatomic CO 3 2- is formed, which not only interferes the electronic properties of this compound, but also reduces the thermal conductivity along the c-axis. Furthermore, a large magnetic entropy is observed to be contributed to the heat conduction. Our investigations reveal the influence of both structural and magnetic effects on its transport properties and suggest a theoretical improvement on the thermoelectric materials by building up superlattice with conducting ionic group.
36 MATERIALS SCIENCE↗
Tape-Drop Transient Model for In-Situ Automated Tape Placement of Thermoplastic Composites
Composite parts of nonuniform thickness can be fabricated by in-situ automated tape placement (ATP) if the tape can be started and stopped at interior points of the part instead of always at its edges. This technique is termed start/stop-on-the-part, or, alternatively, tape-add/tape-drop. The resulting thermal transients need to be managed in order to achieve net shape and maintain uniform interlaminar weld strength and crystallinity. Starting-on-the-part has been treated previously. This paper continues the study with a thermal analysis of stopping-on-the-part. The thermal source is switched off when the trailing end of the tape enters the nip region of the laydown/consolidation head. The thermal transient is determined by a Fourier-Laplace transform solution of the two-dimensional, time-dependent thermal transport equation. This solution requires that the Peclet number Pe (the dimensionless ratio of inertial to diffusive heat transport) be independent of time and much greater than 1. Plotted isotherms show that the trailing tape-end cools more rapidly than the downstream portions of tape. This cooling can weaken the bond near the tape end; however the length of the affected region is found to be less than 2 mm. To achieve net shape, the consolidation head must continue to move after cut-off until the temperature on the weld interface decreases to the glass transition temperature. The time and elapsed distance for this condition to occur are computed for the Langley ATP robot applying PEEK/carbon fiber composite tape and for two upgrades in robot performance. The elapsed distance after cut-off ranges from about 1 mm for the present robot to about 1 cm for the second upgrade.
Costen, Robert C.↗
A generalized expression for lag-time in the gas-phase permeation of hollow tubes
A generalized expression for the nonsteady-state parameter, lag-time, has been obtained from Fick's second law for gas-phase transport through hollow, cylindrical membranes. This generalized expression is simplified for three limiting cases of practical interest: (1) diffusion controlled transport, (2) phase boundary reaction control at the inlet surface, and (3) phase boundary reaction control at the outlet surface. In all three cases the lag-time expressions were found to be inversely proportional only to the diffusion coefficient and functionally dependent on the membrane radii. Finally, the lag-time expressions were applied to experimentally obtained lag-time data for alpha-phase titanium and alpha-phase iron.
Shah, K. K.↗
Defect-Mediated Diffusion Pathways in Spodumene Accelerate Lithium Transport
Lithium extraction from naturally occurring α-spodumene is hindered by poor lithium diffusivity, necessitating high-temperature phase transformation to a low-density β polymorph. Although β spodumene exhibits up to 5 orders of magnitude higher lithium-ion diffusivity, both phases have diffusion activation energies between 0.8 and 1 eV, indicating that polymorph density is not the controlling factor over diffusivity. We show that aluminum vacancies facilitate lithium-ion diffusion in α-spodumene by reducing the migration barrier from 2.4 to 0.9 eV. Bond valence site energy and nudged elastic band calculations show a new lithium local minimum site which promotes a one-dimensional percolation network by reducing the lithium intersite distance from 4.5 Å to 2.9 Å. However, aluminum vacancies are energetically unfavorable to percolate through the whole structure, resulting in very low net lithium diffusivity and highlighting the critical role of nonstoichiometric defects in facilitating lithium transport in rigid aluminosilicate structures.
Chemical structure↗
Vertical and horizontal fluxes of ozone at the tropopause from the first year of GASP data
Ozone measurements taken from commercial airlines (GASP data) are used to estimate the vertical and horizontal fluxes of ozone near the tropopause. The annual average flux of O3 into the troposphere at 30 to 50 deg N is nearly the same as indirect estimates based on surface O3 data, thus supporting the hypothesis that the amount of ozone in the troposphere is essentially controlled by injection from the stratosphere. The present GASP estimates of the total flux of O3 into the troposphere verify the model results of Cunnold et al. (1975), although the distribution of flux between mean motions and diffusion is different and suggests that models with coarse horizontal resolution must continue to parameterize much vertical transport by diffusion coefficients. A significant variation in the east-west spatial autocorrelation function of O3 near the tropopause is found to be about 1900 km. Monthly estimates of the horizontal transient eddy flux of ozone are generally smaller than seasonal or yearly results based on ozonesonde data. This is perhaps because the present estimates are made over monthly periods to reduce the influence of correlation between the annual variations in ozone and meridional wind. The available data support the hypothesis that transient eddy fluxes of O3 have large longitudinal variations.
Nastrom, G. D.↗
OECD/NEA COUPLED NEUTRONIC/THERMAL-FLUIDS BENCHMARK OF THE MHTGR-350 MW CORE DESIGN: RESULTS FOR PHASE-I EXERCISE 1
This report presents the results from code-to-code comparisons for a prismatic modular high-temperature gas-cooled reactor 350-MW design for steady-state neutron transport calculations. Integral parameters as well as power and flux distributions are provided. Differences between solutions from diffusion and transport operators are analysed. Effects of control rod homogenization between full block and one sixth block are discussed.
42 ENGINEERING↗
Thermal structure of ions and electrons in Saturn's inner magnetosphere
A theoretical model of thermal ion and electron temperatures in Saturn's inner magnetospheres is presented which is based on a fast model of radial diffusive plasma transport. It is shown that the ion and electron temperatures and the latitudinal behavior of temperatures are consistent with the fast diffusion hypothesis, assuming that O(+) is the dominant ion and that its source is the Dione-Tethys plasma torus. The present results reinforce the conclusions of Barbosa (1990).
Barbosa, D. D.↗
The problem of cooling the cold Io torus
Two models are developed for the transport of ions inward from Io's orbit, the first using the assumption that radial diffusion is the dominant transport mechanism while the second uses a combination of diffusive and convective transport. The models include thermal and number density transport, radiation, ionization and pickup of local neutrals, recombination, charge exchange, and Coulomb interactions. It is found that pure diffusive transport can account for the dramatic inward depletion of the torus only by invoking recombination or by postulating a massive increase in the production rate of torus ions sometime prior to the Voyager mission. Recombination is determined to be far too slow to be the cause of the observed density decrease inside of Io. The model combining convection and diffusion is shown to reasonably match the data, but only if a diffusion coefficient 100 times less than that derived from Pioneer observations is used. In addition, it is shown that the Pioneer derived diffusion rate combined with Voyager temperature and density measurements indicate a large nonradiative sink of energy in the inner torus.
Richardson, J. D.↗
Modeling thermal radiation waves in silica plasmas for the Mooncat NIF experiment
The Mooncat experiment on the National Ignition Facility uses a laser-driven hohlraum to create a thermal radiation wave in a titanium-doped silica plasma. The titanium dopant enables absorption spectroscopy measurements to infer the temperature of the wave as it propagates. This measurement can be used to constrain multi-physics simulation codes to better understand when simulations do not match an experiment. In this paper, we present radiation-hydrodynamics simulations of the thermal radiation wave in the first full-platform shots of the Mooncat experiment. We examine the important parameters of the simulation, focusing on the radiation temperature source, the material model of the silica plasma as it pertains to radiation transport, and lateral leakage through a beryllium tube enclosing the silica. We compare different simulation modeling strategies to an analytic model of diffusive radiation transport and find that the simulation agrees with the analytic model when it is sufficiently simplified. These simulations show how radiation energy couples to matter to develop a shock wave in a radiative heat wave, an important topic in astrophysics and nuclear fusion plasmas.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Transport Upscaling under Flow Heterogeneity and Matrix-Diffusion in Three-Dimensional Discrete Fracture Networks
For this work, we investigate the combined effects of network scale flow variability and retention due to matrix-diffusion on the scaling behavior of transport through fractured media. Two of the principal mechanisms controlling the transport of solutes through fractured low-permeability media are broad distributions of flow velocities and retention times in the solid matrix. We study the relative impact of these two processes under different initial conditions using a set of three-dimensional discrete fracture network simulations. We use these simulations to develop and calibrate an upscaled continuous time random walk (CTRW) approach for advective transport based on an Ornstein-Uhlenbeck model for the particle velocities that accounts for the fracture-matrix coupling using a compound Poisson process. This CTRW model can be conditioned on the initial solute distribution and allows to observe late-time scaling behavior at distances beyond what is feasible to observe using high-fidelity direct numerical simulations. We determine that the initial distribution of particles leads to marked differences in the persistent long-term scale behavior in the solute travel time distributions, even those undergoing retention due to matrix diffusion through implementation and analysis of the model.
54 ENVIRONMENTAL SCIENCES↗
Multilevel well modeling in aggregation-based nonlinear multigrid for multiphase flow in porous media
A full approximation scheme (FAS) nonlinear multigrid solver for two-phase flow and transport problems driven by wells with multiple perforations is developed here. It is an extension to our previous work on FAS solvers for diffusion and transport problems. The solver is applicable to discrete problems defined on unstructured grids as the coarsening algorithm is aggregation-based and algebraic. To construct coarse basis that can better capture the radial flow near wells, coarse grids in which perforated well cells are not near the coarse-element interface are desired. This is achieved by an aggregation algorithm proposed in this paper that makes use of the location of well cells in the cell-connectivity graph. Numerical examples in which the FAS solver is compared against Newton's method on benchmark problems are given. In particular, for a refined version of the SAIGUP model, the FAS solver is at least 35% faster than Newton's method for time steps with a CFL number greater than 10.
58 GEOSCIENCES↗
Vacancy-mediated transport and segregation tendencies of solutes in fcc nickel under diffusional creep: A density functional theory study
The Nabarro-Herring (NH) diffusional creep theory postulates the vacancy-mediated transport of atoms under a stress gradient as the creep mechanism under low-stress and high-temperature conditions. In multicomponent alloys, we premise that this stress-assisted flow of vacancies to and from grain boundaries will produce elemental segregation. An observation of such segregation, validated with theoretical predictions, can provide the necessary experimental evidence for the occurrence of NH creep. Theoretical calculations of the segregation tendencies via analyzing the dominant solute diffusion mechanisms and the difference in diffusivities of the elements are therefore essential. To this end, this study applies density functional theory calculations of migration barriers and solute-vacancy binding energies as input to the self-consistent mean-field theory to assess the vacancy-mediated diffusion mechanisms, transport coefficients, and segregation tendencies of Co, Cr, Mo, Re, Ta, and W solutes in face-centered-cubic Ni. We find Co, Re, and W to be slow diffusers at high temperatures and Cr, Mo, and Ta to be fast diffusers. Further analysis shows that the slow diffusers tend to always enrich at vacancy sinks over a wide range of temperatures. In contrast, the fast diffusers show a transition from depletion to enrichment as the temperature lowers. Furthermore, our analysis of the segregation tendencies under tensile hydrostatic strains shows that slow diffusers are largely unaffected by the strain and favor enrichment. On the other hand, the fast diffusers exhibit high sensitivity to strain and their segregation tendency can transition from depletion to enrichment at a given temperature. Finally, the transport coefficients calculated in this work are expected to serve as input to mesoscale microstructure models to provide a more rigorous assessment of solute segregation under NH creep conditions.
36 MATERIALS SCIENCE↗
Erosional dynamics, flexural isostasy, and long-lived escarpments: A numerical modeling study
Erosional escarpments common features of high-elevation rifted continets. Fission track data suffest that these escarpments form by base level lowering and/or marginal uplift during rifting, followed by lateral retreat of an erosion front across tens to hundreds of kioometers. Previous modeling studies have shown that this characteristic pattern of denudation can have a profound impact upon marginal isostatic uplift and the evolution of offshore sedimentary basins. Yet at present there is only a rudimentary understanding of the geomorphic mechanisms capable of driving such prolonged escarpment retreat. In this study we present a nonlinear, two-dimensional landscape evolution model tha tis used to asses the necessary and sufficient conditions for long-term retreat of a rift-generated escarpment. The model represents topography as a grid of cells, with drainage networkds evolving as water flows across the grid in the direction of steepest descent. The model accounts for sediment production by weathering, fluvial sediment transport, bedrock channel erosion, and hillslope sediment transport by diffusive mechanisms and by mass failure. Numerical experiments presented explore the effects of different combinations of erosion processes and of dynamic coupling between denudation and flexural isostatic uplift. Model results suggest that the necessary and sufficient conditions for long-term escarpment retreat are (1) incising bedrock channels in which the erosion rate increases with increasing drainage area, so that the channels steepen and propagate headward; (2) a low rate of sediment production relative to sediment transport efficiency, which promotes relief-generating processes over diffusive ones; (3) high continental elevation, which allows greater freedom for fluvial dissection; and (4) any process, including flexural isostatic uplift, that helps to maintain a drainage divide near an escarpment crest. Flexural isostatic uplift also facilitates escarpment, thereby increasing channel gradients and accelerating erosion which in turn generates additional isostatic uplift. Of all the above conditions, high continental elevation is common ot most rift margin escarpments and may ultimately be the most important factor.
Tucker, Gregory E.↗
Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles
Fine-grained sediments and sedimentary rocks play important roles in a variety of modern energy technologies from petroleum geology to geological carbon sequestration and radioactive waste management. However, despite their utility and ubiquity, many of their properties remain poorly understood. In particular, the ability to predict the permeability and mechanics of these media remains a persistent fundamental challenge in the geosciences. In the present work, we show how large-scale classical molecular dynamics (MD) simulations can help interpret the properties of fine-grained sedimentary material. All-atom simulations containing 30 discrete clay particles are utilized to understand the evolution of a clay nanoparticle suspension during its progressive dehydration. Microstructural (pore size distribution, tortuosity, anisotropy), thermodynamic (enthalpy and free energy of hydration, anion exclusion), mechanical (total suction), and transport properties (diffusion coefficient tensors of water and sodium) are calculated and compared to the experiment. Overall, our results provide new insight into the coupled chemistry, mechanics, and transport properties of disordered nanoparticle assemblages and shed light upon the important role of water films in controlling these properties.
02 PETROLEUM↗
Defect-driven anomalous transport in fast-ion conducting solid electrolytes
We report solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable importance, but remain incomplete. Here, inspired by studies of fluids and biophysical systems, we re-examine anomalous diffusion in the iconic two-dimensional fast-ion conductors, the β- and β"-aluminas. Using large-scale simulations, we reproduce the frequency dependence of alternating-current ionic conductivity data. We show how the distribution of charge-compensating defects, modulated by processing, drives static and dynamic disorder, which lead to persistent sub-diffusive ion transport at macroscopic timescales. We deconvolute the effects of repulsions between mobile ions, the attraction between the mobile ions and charge-compensating defects, and geometric crowding on ionic conductivity. Our quantitative framework based on these model solid electrolytes connects their atomistic defect chemistry to macroscopic performance with minimal assumptions and enables mechanism-driven 'atoms-to-device' optimization of fast-ion conductors.
25 ENERGY STORAGE↗
Correlating the Viscosity and Rate of Water Diffusion in Semisolid Gel-Forming Aerosol Particles
Aerosol particles are known to exist in highly viscous amorphous states at a low relative humidity and temperature. The slow diffusion of molecules in viscous particles impacts the uptake and loss of volatile and semivolatile species and the rate of heterogeneous chemistry. Recent work has demonstrated that in particles containing organic molecules and salts, the formation of two-phase gel states is possible, leading to observations of rigid particles that resist coalescence. The way that molecules diffuse and transport in gel systems is not well-characterized. In this work, we use an electrodynamic balance to levitate sample particles containing a range of organic compounds in mixtures with calcium chloride and measure the rate of water diffusion. Particles of the pure organics have been shown to form viscous amorphous states, while in mixtures with divalent salts, coalescence measurements have revealed the apparent solidification of particles, consistent with the formation of a gel state facilitated by ion–molecule interactions. We report in several cases that water transport can actually be increased in the rigid gel state relative to the pure compound that forms a viscous state under similar conditions. These measurements reveal the limitations of using viscosity as a metric for predicting molecular diffusion and that the gel structure that forms is a much stronger controlling factor in the rate of diffusion. In conclusion, this underscores the need for diffusion measurements as well as a deeper understanding of noncovalent molecular assembly that leads to supramolecular structures in aerosol particles.
organic-inorganic mixtures↗
Diffusion of a multi-species component and its role in oxygen and water transport in silicates
The diffusion of a multispecies component is complicated by the different diffusion coefficient of each species and the interconversion reactions among the species. A diffusion equation is derived that incorporates the diffusive fluxes of all species contributing to the component's concentration. The effect of speciation on diffusion is investigated experimentally by measuring concentration profiles of all species developed during diffusion experiments. Data on water diffusion in rhyolitic glasses indicate that H2O molecules predominate over OH groups as the diffusing species at very low to high water concentrations. A simple theoretical relationship is drawn between the effective total oxygen diffusion coefficient and the total water concentration of silicates at low water content.
Zhang, Youxue↗