Cerium Ion Mobility and Diffusivity Rates in Perfluorosulfonic Acid Membranes Measured via Hydrogen Pump Operation

DOE PAGES

Baker, Andrew M.; Babu, Siddharth Komini; Mukundan, Rangachary; ...

2017-09-21

Ion mobility and diffusivity coefficients were determined for cerium ions in Nafion XL perfluorosulfonic acid ionomer membranes at 100% and 50% relative humidity in a conductivity cell using a hydrogen pump. We quantified Ce ion migration profiles as a function of charge transfer through the cell using X-ray fluorescence (XRF). To decouple simultaneous effects of Ce ion mobility and back-diffusion which occur due to potential and concentration gradients, respectively, a one-dimensional model was developed and fit to these intermittent XRF profiles. The resulting mobility and diffusivity coefficients demonstrate the dramatic effects of potential and concentration gradients on Ce ion migrationmore » during PEM fuel cell operation.« less

Cerium Ion Mobility and Diffusivity Rates in Perfluorosulfonic Acid Membranes Measured via Hydrogen Pump Operation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Andrew M.; Babu, Siddharth Komini; Mukundan, Rangachary

Ion mobility and diffusivity coefficients were determined for cerium ions in Nafion XL perfluorosulfonic acid ionomer membranes at 100% and 50% relative humidity in a conductivity cell using a hydrogen pump. We quantified Ce ion migration profiles as a function of charge transfer through the cell using X-ray fluorescence (XRF). To decouple simultaneous effects of Ce ion mobility and back-diffusion which occur due to potential and concentration gradients, respectively, a one-dimensional model was developed and fit to these intermittent XRF profiles. The resulting mobility and diffusivity coefficients demonstrate the dramatic effects of potential and concentration gradients on Ce ion migrationmore » during PEM fuel cell operation.« less

Broadening of polymer chromatographic signals: Analysis, quantification and correction through effective diffusion coefficients.

PubMed

Suárez, Inmaculada; Coto, Baudilio

2015-08-14

Average molecular weights and polydispersity indexes are some of the most important parameters considered in the polymer characterization. Usually, gel permeation chromatography (GPC) and multi angle light scattering (MALS) are used for this determination, but GPC values are overestimated due to the dispersion introduced by the column separation. Several procedures were proposed to correct such effect usually involving more complex calibration processes. In this work, a new method of calculation has been considered including diffusion effects. An equation for the concentration profile due to diffusion effects along the GPC column was considered to be a Fickian function and polystyrene narrow standards were used to determine effective diffusion coefficients. The molecular weight distribution function of mono and poly disperse polymers was interpreted as a sum of several Fickian functions representing a sample formed by only few kind of polymer chains with specific molecular weight and diffusion coefficient. Proposed model accurately fit the concentration profile along the whole elution time range as checked by the computed standard deviation. Molecular weights obtained by this new method are similar to those obtained by MALS or traditional GPC while polydispersity index values are intermediate between those obtained by the traditional GPC combined to Universal Calibration method and the MALS method. Values for Pearson and Lin coefficients shows improvement in the correlation of polydispersity index values determined by GPC and MALS methods when diffusion coefficients and new methods are used. Copyright © 2015 Elsevier B.V. All rights reserved.

Calculation of the fractional interstitial component of boron diffusion and segregation coefficient of boron in Si0.8Ge0.2

NASA Astrophysics Data System (ADS)

Fang, Tilden T.; Fang, Wingra T. C.; Griffin, Peter B.; Plummer, James D.

1996-02-01

Investigation of boron diffusion in strained silicon germanium buried layers reveals a fractional interstitial component of boron diffusion (fBI) in Se0.8Ge0.2 approximately equal to the fBI value in silicon. In conjunction with computer-simulated boron profiles, the results yield an absolute lower-bound of fBI in Si0.8Ge0.2 of ˜0.8. In addition, the experimental methodology provides a unique vehicle for measuring the segregation coefficient; oxidation-enhanced diffusion is used instead of an extended, inert anneal to rapidly diffuse the dopant to equilibrium levels across the interface, allowing the segregation coefficient to be measured more quickly.

Experimental Determination of Impurity and Interdiffusion Coefficients in Seven Ti and Zr Binary Systems Using Diffusion Multiples

NASA Astrophysics Data System (ADS)

Chen, Zhangqi; Liu, Zi-Kui; Zhao, Ji-Cheng

2018-05-01

Diffusion coefficients of seven binary systems (Ti-Mo, Ti-Nb, Ti-Ta, Ti-Zr, Zr-Mo, Zr-Nb, and Zr-Ta) at 1200 °C, 1000 °C, and 800 °C were experimentally determined using three Ti-Mo-Nb-Ta-Zr diffusion multiples. Electron probe microanalysis (EPMA) was performed to collect concentration profiles at the binary diffusion regions. Forward simulation analysis (FSA) was then applied to extract both impurity and interdiffusion coefficients in Ti-rich and Zr-rich part of the bcc phase. Excellent agreements between our results and most of the literature data validate the high-throughput approach combining FSA with diffusion multiples to obtain a large amount of systematic diffusion data, which will help establish the diffusion (mobility) databases for the design and development of biomedical and structural Ti alloys.

Experimental Determination of Impurity and Interdiffusion Coefficients in Seven Ti and Zr Binary Systems Using Diffusion Multiples

NASA Astrophysics Data System (ADS)

Chen, Zhangqi; Liu, Zi-Kui; Zhao, Ji-Cheng

2018-07-01

Diffusion coefficients of seven binary systems (Ti-Mo, Ti-Nb, Ti-Ta, Ti-Zr, Zr-Mo, Zr-Nb, and Zr-Ta) at 1200 °C, 1000 °C, and 800 °C were experimentally determined using three Ti-Mo-Nb-Ta-Zr diffusion multiples. Electron probe microanalysis (EPMA) was performed to collect concentration profiles at the binary diffusion regions. Forward simulation analysis (FSA) was then applied to extract both impurity and interdiffusion coefficients in Ti-rich and Zr-rich part of the bcc phase. Excellent agreements between our results and most of the literature data validate the high-throughput approach combining FSA with diffusion multiples to obtain a large amount of systematic diffusion data, which will help establish the diffusion (mobility) databases for the design and development of biomedical and structural Ti alloys.

Banded structures in electron pitch angle diffusion coefficients from resonant wave-particle interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tripathi, A. K., E-mail: aktrip2001@yahoo.co.in; Singhal, R. P., E-mail: rpsiitbhu@yahoo.com; Khazanov, G. V., E-mail: George.V.Khazanov@nasa.gov

2016-04-15

Electron pitch angle (D{sub αα}) and momentum (D{sub pp}) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies ≤10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = ±1, ±2, … ±5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (α) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusionmore » coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D{sub αα} and D{sub pp} coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D{sub pp} diffusion coefficient for ECH waves is one to two orders smaller than D{sub αα} coefficients. For chorus waves, D{sub pp} coefficients are about an order of magnitude smaller than D{sub αα} coefficients for the case n ≠ 0. In case of Landau resonance, the values of D{sub pp} coefficient are generally larger than the values of D{sub αα} coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89° and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10° and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies ≥1 keV, and for whistler mode chorus waves, structures appear for energies >2 keV at L = 4.6 and above 200 eV for L = 6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.« less

Evolution of Edge Pedestal Profiles Over the L-H Transition

NASA Astrophysics Data System (ADS)

Sayer, M. S.; Stacey, W. M.; Floyd, J. P.; Groebner, R. J.

2012-10-01

The detailed time evolution of thermal diffusivities, electromagnetic forces, pressure gradients, particle pinch and momentum transport frequencies (which determine the diffusion coefficient) have been analyzed during the L-H transition in a DIII-D discharge. Density, temperature, rotation velocity and electric field profiles at times just before and after the L-H transition are analyzed in terms of these quantities. The analysis is based on the fluid particle balance, energy balance, force balance and heat conduction equations, as in Ref. [1], but with much greater time resolution and with account for thermal ion orbit loss. The variation of diffusive and non-diffusive transport over the L-H transition is determined from the variation in the radial force balance (radial electric field, VxB force, and pressure gradient) and the variation in the interpreted diffusive transport coefficients. 6pt [1] W.M. Stacey and R.J. Groebner, Phys. Plasmas 17, 112512 (2010).

Nonparametric estimates of drift and diffusion profiles via Fokker-Planck algebra.

PubMed

Lund, Steven P; Hubbard, Joseph B; Halter, Michael

2014-11-06

Diffusion processes superimposed upon deterministic motion play a key role in understanding and controlling the transport of matter, energy, momentum, and even information in physics, chemistry, material science, biology, and communications technology. Given functions defining these random and deterministic components, the Fokker-Planck (FP) equation is often used to model these diffusive systems. Many methods exist for estimating the drift and diffusion profiles from one or more identifiable diffusive trajectories; however, when many identical entities diffuse simultaneously, it may not be possible to identify individual trajectories. Here we present a method capable of simultaneously providing nonparametric estimates for both drift and diffusion profiles from evolving density profiles, requiring only the validity of Langevin/FP dynamics. This algebraic FP manipulation provides a flexible and robust framework for estimating stationary drift and diffusion coefficient profiles, is not based on fluctuation theory or solved diffusion equations, and may facilitate predictions for many experimental systems. We illustrate this approach on experimental data obtained from a model lipid bilayer system exhibiting free diffusion and electric field induced drift. The wide range over which this approach provides accurate estimates for drift and diffusion profiles is demonstrated through simulation.

Vertical mass transfer in open channel flow

USGS Publications Warehouse

Jobson, Harvey E.

1968-01-01

The vertical mass transfer coefficient and particle fall velocity were determined in an open channel shear flow. Three dispersants, dye, fine sand and medium sand, were used with each of three flow conditions. The dispersant was injected as a continuous line source across the channel and downstream concentration profiles were measured. From these profiles along with the measured velocity distribution both the vertical mass transfer coefficient and the local particle fall velocity were determined.The effects of secondary currents on the vertical mixing process were discussed. Data was taken and analyzed in such a way as to largely eliminate the effects of these currents on the measured values. A procedure was developed by which the local value of the fall velocity of sand sized particles could be determined in an open channel flow. The fall velocity of the particles in the turbulent flow was always greater than their fall velocity in quiescent water. Reynolds analogy between the transfer of momentum and marked fluid particles was further substantiated. The turbulent Schmidt number was shown to be approximately 1.03 for an open channel flow with a rough boundary. Eulerian turbulence measurements were not sufficient to predict the vertical transfer coefficient. Vertical mixing of sediment is due to three semi-independent processes. These processes are: secondary currents, diffusion due to tangential velocity fluctuations and diffusion due to the curvature of the fluid particle path lines. The diffusion coefficient due to tangential velocity fluctuations is approximately proportional to the transfer coefficient of marked fluid particles. The proportionality constant is less than or equal to 1.0 and decreases with increasing particle size. The diffusion coefficient due to the curvature of the fluid particle path lines is not related to the diffusion coefficient for marked fluid particles and increases with particle size, at least for sediment particles in the sand size range. The total sediment transfer coefficient is equal to the sum of the coefficient due to tangential velocity fluctuations and the coefficient due to the curvature of the fluid particle path lines. A numerical solution to the conservation of mass equation is given. The effects of the transfer coefficient, fall velocity and bed conditions on the predicted concentration profiles are illustrated.

Effect of diffuser vane shape on the performance of a centrifugal compressor stage

NASA Astrophysics Data System (ADS)

Reddy, T. Ch Siva; Ramana Murty, G. V.; Prasad, M. V. S. S. S. M.

2014-04-01

The present paper reports the results of experimental investigations on the effect of diffuser vane shape on the performance of a centrifugal compressor stage. These studies were conducted on the chosen stage having a backward curved impeller of 500 mm tip diameter and 24.5 mm width and its design flow coefficient is ϕd=0.0535. Three different low solidity diffuser vane shapes namely uncambered aerofoil, constant thickness flat plate and circular arc cambered constant thickness plate were chosen as the variants for diffuser vane shape and all the three shapes have the same thickness to chord ratio (t/c=0.1). Flow coefficient, polytropic efficiency, total head coefficient, power coefficient and static pressure recovery coefficient were chosen as the parameters for evaluating the effect of diffuser vane shape on the stage performance. The results show that there is reasonable improvement in stage efficiency and total head coefficient with the use of the chosen diffuser vane shapes as compared to conventional vaneless diffuser. It is also noticed that the aero foil shaped LSD has shown better performance when compared to flat plate and circular arc profiles. The aerofoil vane shape of the diffuser blade is seen to be tolerant over a considerable range of incidence.

Comparative study between simple and optimized liposomal dispersion of quetiapine fumarate for diffusion through nasal route.

PubMed

Upadhyay, Pratik; Trivedi, Jatin; Pundarikakshudu, Kilambi; Sheth, Navin

2016-05-01

Nasal route of drug administration is preferred more and more for the targeted delivery to the brain in current drug development scenario due to its ease of use, reliability, quick action, and lesser side effects. Those CNS drugs which have limited oral bioavailability due to pharmacokinetic consequences and brain barrier repulsion are getting onto this direction. Quetiapine fumarate, an analogous to above and an antischizophrenic agent, is tested for its diffusion property with and without lipophilic carrier through sheep nasal membrane. Being a BCS class II' and high permeable candidate, it tends to crossover easily, so made up in a simple dispersion. To improve its diffusion rate, it was embedded into liposomal dispersion, which has proven that it has advanced efficiency for diffusion. For this, both the formulations were checked and compared for their diffusion profile, as it is an essential property for bioavailability through nasal route. Comparison was made on the basis of % drug diffusion within 6 h, rate, mechanism, profile, and coefficient. Liposomal dispersion has been proved superior with greater percentage diffusion of 32.61 ± 1.70 and very high permeability with a coefficient value of 4.1334 ± 0.7321 (× 10 (-) (5 )cm/s). Diffusion profile comparison bearing dissimilarity of 18 and similarity of 74 indicated that the diffusion profiles of liposomal dispersions and simple dispersion were similar but not identical. Liposomal diffusion supremacy was further sustained by in vivo, ciliotoxicity, and gamma scintigraphy studies.

Determination of diffusion coefficients of hydrogen and deuterium in Zr-2.5%Nb pressure tube material using hot vacuum extraction-quadrupole mass spectrometry

NASA Astrophysics Data System (ADS)

Shrivastava, Komal Chandra; Kulkarni, A. S.; Ramanjaneyulu, P. S.; Sunil, Saurav; Saxena, M. K.; Singh, R. N.; Tomar, B. S.; Ramakumar, K. L.

2015-06-01

The diffusion coefficients of hydrogen and deuterium in Zr-2.5%Nb alloy were measured in the temperature range 523 to 673 K, employing hot vacuum extraction-quadrupole mass spectrometry (HVE-QMS). One end of the Zr-2.5%Nb alloy specimens was charged electrolytically with the desired hydrogen isotope. After annealing at different temperatures for a predetermined time, the specimens were cut into thin slices, which were analyzed for their H2/D2 content using the HVE-QMS technique. The depth profile data were fitted into the equation representing the solution of Fick's second law of diffusion. The activation energy of hydrogen/deuterium diffusion was obtained from the Arrhenius relation between the diffusion coefficient and temperature. The temperature dependent diffusion coefficient can be represented as DH = 1.41 × 10-7 exp(-36,000/RT) and DD = 6.16 × 10-8 exp(-35,262/RT) for hydrogen and deuterium, respectively.

Iron and nickel isotope fractionation by diffusion, with applications to iron meteorites

NASA Astrophysics Data System (ADS)

Watson, Heather C.; Richter, Frank; Liu, Ankun; Huss, Gary R.

2016-10-01

Mass-dependent, kinetic fractionation of isotopes through processes such as diffusion can result in measurable isotopic signatures. When these signatures are retained in geologic materials, they can be used to help interpret their thermal histories. The mass dependence of the diffusion coefficient of isotopes 1 and 2 can be written as (D1 /D2) =(m2 /m1) β, where D1 and D2 are the diffusion coefficients of m1 and m2 respectively, and β is an empirical coefficient that relates the two ratios. Experiments have been performed to measure β in the Fe-Ni alloy system. Diffusion couple experiments between pure Fe and Ni metals were run in a piston cylinder at 1300-1400 °C and 1 GPa. Concentration and isotopic profiles were measured by electron microprobe and ion microprobe respectively. We find that a single β coefficient of β = 0.32 ± 0.04 can describe the isotopic effect in all experiments. This result is comparable to the isotope effect determined in many other similar alloy systems. The new β coefficient is used in a model of the isotopic profiles to be expected during the Widmanstätten pattern formation in iron meteorites. The results are consistent with previous estimates of the cooling rate of the iron meteorite Toluca. The application of isotopic constraints based on these results in addition to conventional cooling rate models could provide a more robust picture of the thermal history of these early planetary bodies.

Measurement of the ferric diffusion coefficient in agarose and gelatine gels by utilization of the evolution of a radiation induced edge as reflected in relaxation rate images.

PubMed

Pedersen, T V; Olsen, D R; Skretting, A

1997-08-01

A method has been developed to determine the diffusion coefficients of ferric ions in ferrous sulphate doped gels. A radiation induced edge was created in the gel, and two spin-echo sequences were used to acquire a pair of images of the gel at different points of time. For each of these image pairs, a longitudinal relaxation rate image was derived. From profiles through these images, the standard deviations of the Gaussian functions that characterize diffusion were determined. These data provided the basis for the determination of the ferric diffusion coefficients by two different methods. Simulations indicate that the use of single spin-echo images in this procedure may in some cases lead to a significant underestimation of the diffusion coefficient. The technique was applied to different agarose and gelatine gels that were prepared, irradiated and imaged simultaneously. The results indicate that the diffusion coefficient is lower in a gelatine gel than in an agarose gel. Addition of xylenol orange to a gelatine gel lowers the diffusion coefficient from 1.45 to 0.81 mm2 h-1, at the cost of significantly lower Rl sensitivity. The addition of benzoic acid to the latter gel did not increase the Rl sensitivity.

Solute partitioning under continuous cooling conditions as a cooling rate indicator. [in lunar rocks

NASA Technical Reports Server (NTRS)

Onorato, P. I. K.; Hopper, R. W.; Yinnon, H.; Uhlmann, D. R.; Taylor, L. A.; Garrison, J. R.; Hunter, R.

1981-01-01

A model of solute partitioning in a finite body under conditions of continuous cooling is developed for the determination of cooling rates from concentration profile data, and applied to the partitioning of zirconium between ilmenite and ulvospinel in the Apollo 15 Elbow Crater rocks. Partitioning in a layered composite solid is described numerically in terms of concentration profiles and diffusion coefficients which are functions of time and temperature, respectively; a program based on the model can be used to calculate concentration profiles for various assumed cooling rates given the diffusion coefficients in the two phases and the equilibrium partitioning ratio over a range of temperatures. In the case of the Elbow Rock gabbros, the cooling rates are calculated from measured concentration ratios 10 microns from the interphase boundaries under the assumptions of uniform and equilibrium initial conditions at various starting temperatures. It is shown that the specimens could not have had uniform concentrations profiles at the previously suggested initial temperature of 1350 K. It is concluded that even under conditions where the initial temperature, grain sizes and solute diffusion coefficients are not well characterized, the model can be used to estimate the cooling rate of a grain assemblage to within an order of magnitude.

Coupled low-energy - ring current plasma diffusion in the Jovian magnetosphere

NASA Technical Reports Server (NTRS)

Summers, D.; Siscoe, G. L.

1985-01-01

The outwardly diffusing Iogenic plasma and the simultaneously inwardly diffusing ring current plasma in the Jovian magnetosphere are described using a coupled diffusion model which incorporates the effects of the pressure gradient of the ring current into the cross-L diffusion coefficient. The coupled diffusion coefficient is derived by calculating the total energy available to drive the diffusion process. The condition is imposed that the diffusion coefficient takes on a local minimum value at some point in the region L = 7-8, at which point the gradient of the Io plasma density is specified as ramp value given by Siscoe et al. (1981). The hypothesis that the pressure gradient of the ring current causes the diminution of radial plasma transport is tested, and solution profiles for the Iogenic and ring current plasma densities are obtained which imply that the Io plasma ramp is caused by a high-density, low-energy component of the ring current hitherto unobserved directly.

Li diffusion and the effect of local structure on Li mobility in Li2O-SiO2 glasses.

PubMed

Bauer, Ute; Welsch, Anna-Maria; Behrens, Harald; Rahn, Johanna; Schmidt, Harald; Horn, Ingo

2013-12-05

Aimed to improve the understanding of lithium migration mechanisms in ion conductors, this study focuses on Li dynamics in binary Li silicate glasses. Isotope exchange experiments and conductivity measurements were carried out to determine self-diffusion coefficients and activation energies for Li migration in Li2Si3O7 and Li2Si6O13 glasses. Samples of identical composition but different isotope content were combined for diffusion experiments in couples or triples. Diffusion profiles developed between 511 and 664 K were analyzed by femtosecond laser ablation combined with multiple collector inductively coupled plasma mass spectrometry (fs LA-MC-ICP-MS) and secondary ion mass spectrometry (SIMS). Analyses of diffusion profiles and comparison of diffusion data reveal that the isotope effect of lithium diffusion in silicate glasses is rather small, consistent with classical diffusion behavior. Ionic conductivity of glasses was measured between 312 and 675 K. The experimentally obtained self-diffusion coefficient, D(IE), and ionic diffusion coefficient, D(σ), derived from specific DC conductivity provided information about correlation effects during Li diffusion. The D(IE)/D(σ) is higher for the trisilicate (0.27 ± 0.05) than that for the hexasilicate (0.17 ± 0.02), implying that increasing silica content reduces the efficiency of Li jumps in terms of long-range movement. This trend can be rationalized by structural concepts based on nuclear magnetic resonance (NMR) and Raman spectroscopy as well as molecular dynamic simulations, that is, lithium is percolating in low-dimensional, alkali-rich regions separated by a silica-rich matrix.

Study of cerium diffusion in undoped lithium-6 enriched glass with Rutherford backscattering spectrometry

NASA Astrophysics Data System (ADS)

Zhang, Xiaodong; Moore, Michael E.; Lee, Kyung-Min; Lukosi, Eric D.; Hayward, Jason P.

2016-07-01

Undoped lithium-6 enriched glasses coated with pure cerium (99.9%) with a gold protection layer on top were heated at three different temperatures (500, 550, and 600 °C) for varied durations (1, 2, and 4 h). Diffusion profiles of cerium in such glasses were obtained with the conventional Rutherford backscattering technique. Through fitting the diffusion profiles with the thin-film solution of Fick's second law, diffusion coefficients of cerium with different annealing temperatures and durations were solved. Then, the activation energy of cerium for the diffusion process in the studied glasses was found to be 114 kJ/mol with the Arrhenius equation.

Gold diffusion in mercury cadmium telluride grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Selamet, Yusuf; Singh, Rasdip; Zhao, Jun; Zhou, Yong D.; Sivananthan, Sivalingam; Dhar, Nibir K.

2003-12-01

The growth and characterization of Au-doped HgCdTe layers on (211)B CdTe/Si substrates grown by molecular beam epitaxy reported. The electrical properties of these layers studied for diffusion are presented. For ex-situ experiments, thin Au layers were deposited by evaporation and annealed at various temperatures and times to investigate the p-type doping properties and diffusion of Au in HgCdTe. The atomic distribution of the diffused Au was determined by secondary ion mass spectroscopy. We found clear evidence for p-type doping of HgCdTe:Au by in-situ and ex-situ methods. For in-situ doped layers, we found that, the Au cell temperature needs to be around 900°C to get p-type behavior. The diffusion coefficient of Au in HgCdTe was calculated by fitting SIMS profiles after annealing. Both complementary error functions and gaussian fittings were used, and were in full agreement. Diffusion coefficient as low as 8x10-14cm2/s observed for a sample annealed at 250°C and slow component of a diffusion coefficient as low as 2x10-15 cm2/s observed for a sample annealed at 300°C. Our preliminary results indicate no appreciable diffusion of Au in HgCdTe under the conditions used in these studies. Further work is in progress to confirm these results and to quantify our SIMS profiles.

Intermode light diffusion in multimode optical waveguides with rough surfaces.

PubMed

Stepanov, S; Chaikina, E I; Leskova, T A; Méndez, E R

2005-06-01

A theoretical analysis of incoherent intermode light power diffusion in multimode dielectric waveguides with rough (corrugated) surfaces is presented. The correlation length a of the surface-profile variations is assumed to be sufficiently large (a less less than lambda/2pi) to permit light scattering into the outer space only from the modes close to the critical angles of propagation and yet sufficiently small (a less less than d, where d is the average width of the waveguide) to permit direct interaction between a given mode and a large number of neighboring ones. The cases of a one-dimensional (1D) slab waveguide and a two-dimensional cylindrical waveguide (optical fiber) are analyzed, and we find that in both cases the partial differential equations that govern the evolution of the angular light power profile propagating along the waveguide are 1D and of the diffusion type. However, whereas in the former case the effective conductivity coefficient proves to be linearly dependent on the transverse-mode wave number, in the latter one the linear dependence is for the effective diffusion coefficient. The theoretical predictions are in reasonable agreement with experimental results for the intermode power diffusion in multimode (700 x 700) optical fibers with etched surfaces. The characteristic length of dispersion of a narrow angular power profile evaluated from the correlation length and standard deviation of heights of the surface profile proved to be in good agreement with the experimentally observed changes in the output angular power profiles.

Interdiffusion and stress development in single-crystalline Pd/Ag bilayers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noah, Martin A., E-mail: m.noah@is.mpg.de; Flötotto, David; Wang, Zumin

Interdiffusion and stress evolution in single-crystalline Pd/single-crystalline Ag thin films were investigated by Auger electron spectroscopy sputter-depth profiling and in-situ X-ray diffraction, respectively. The concentration-dependent chemical diffusion coefficient, as well as the impurity diffusion coefficient of Ag in Pd could be determined in the low temperature range of 356 °C–455 °C. As a consequence of the similarity of the strong concentration-dependences of the intrinsic diffusion coefficients, the chemical diffusion coefficient varies only over three orders of magnitude over the whole composition range, despite the large difference of six orders of magnitude of the self-diffusion coefficients of Ag in Ag and Pd inmore » Pd. It is shown that the Darken-Manning treatment should be adopted for interpretation of the experimental data; the Nernst-Planck treatment yielded physically unreasonable results. Apart from the development of compressive thermal stress, the development of stress in both sublayers separately could be ascribed to compositional stress (tensile in the Ag sublayer and compressive in the Pd sublayer) and dominant relaxation processes, especially in the Ag sublayer. The effect of these internal stresses on the values determined for the diffusion coefficients is shown to be negligible.« less

Diffusion induced atomic islands on the surface of Ni/Cu nanolayers

NASA Astrophysics Data System (ADS)

Takáts, Viktor; Csik, Attila; Hakl, József; Vad, Kálmán

2018-05-01

Surface islands formed by grain-boundary diffusion has been studied in Ni/Cu nanolayers by in-situ low energy ion scattering spectroscopy, X-ray photoelectron spectroscopy, scanning probe microscopy and ex-situ depth profiling based on ion sputtering. In this paper a new experimental approach of measurement of grain-boundary diffusion coefficients is presented. Appearing time of copper atoms diffused through a few nanometer thick nickel layer has been detected by low energy ion scattering spectroscopy with high sensitivity. The grain-boundary diffusion coefficient can be directly calculated from this appearing time without using segregation factors in calculations. The temperature range of 423-463 K insures the pure C-type diffusion kinetic regime. The most important result is that surface coverage of Ni layer by Cu atoms reaches a maximum during annealing and stays constant if the annealing procedure is continued. Scanning probe microscopy measurements show a Volmer-Weber type layer growth of Cu layer on the Ni surface in the form of Cu atomic islands. Depth distribution of Cu in Ni layer has been determined by depth profile analysis.

Interdiffusion, Intrinsic Diffusion, Atomic Mobility, and Vacancy Wind Effect in γ(bcc) Uranium-Molybdenum Alloy

NASA Astrophysics Data System (ADS)

Huang, Ke; Keiser, Dennis D.; Sohn, Yongho

2013-02-01

U-Mo alloys are being developed as low enrichment uranium fuels under the Reduced Enrichment for Research and Test Reactor (RERTR) Program. In order to understand the fundamental diffusion behavior of this system, solid-to-solid pure U vs Mo diffusion couples were assembled and annealed at 923 K, 973 K, 1073 K, 1173 K, and 1273 K (650 °C, 700 °C, 800 °C, 900 °C, and 1000 °C) for various times. The interdiffusion microstructures and concentration profiles were examined via scanning electron microscopy and electron probe microanalysis, respectively. As the Mo concentration increased from 2 to 26 at. pct, the interdiffusion coefficient decreased, while the activation energy increased. A Kirkendall marker plane was clearly identified in each diffusion couple and utilized to determine intrinsic diffusion coefficients. Uranium intrinsically diffused 5-10 times faster than Mo. Molar excess Gibbs free energy of U-Mo alloy was applied to calculate the thermodynamic factor using ideal, regular, and subregular solution models. Based on the intrinsic diffusion coefficients and thermodynamic factors, Manning's formalism was used to calculate the tracer diffusion coefficients, atomic mobilities, and vacancy wind parameters of U and Mo at the marker composition. The tracer diffusion coefficients and atomic mobilities of U were about five times larger than those of Mo, and the vacancy wind effect increased the intrinsic flux of U by approximately 30 pct.

A new in-situ method to determine the apparent gas diffusion coefficient of soils

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Paulus, Sinikka; Schack-Kirchner, Helmer; Maier, Martin

2015-04-01

Soil aeration is an important factor for the biological activity in the soil and soil respiration. Generally, gas exchange between soil and atmosphere is assumed to be governed by diffusion and Fick's Law is used to describe the fluxes in the soil. The "apparent soil gas diffusion coefficient" represents the proportional factor between the flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gases through the soil. One common way to determine this coefficient is to take core samples in the field and determine it in the lab. Unfortunately this method is destructive and needs laborious field work and can only reflect a small fraction of the whole soil. As a consequence insecurity about the resulting effective diffusivity on the profile scale must remain. We developed a new in-situ method using new gas sampling device, tracer gas and inverse soil gas modelling. The gas sampling device contains several sampling depths and can be easily installed into vertical holes of an auger, which allows for fast installation of the system. At the lower end of the device inert tracer gas is injected continuously. The tracer gas diffuses into the surrounding soil. The resulting distribution of the tracer gas concentrations is used to deduce the diffusivity profile of the soil. For Finite Element Modeling of the gas sampling device/soil system the program COMSOL is used. We will present the results of a field campaign comparing the new in-situ method with lab measurements on soil cores. The new sampling pole has several interesting advantages: it can be used in-situ and over a long time; so it allows following modifications of diffusion coefficients in interaction with rain but also vegetation cycle and wind.

Evolution of Edge Pedestal Profiles Between ELMs

NASA Astrophysics Data System (ADS)

Floyd, J. P.; Stacey, W. M.; Groebner, R. J.

2012-10-01

The measured edge profile evolution in DIII-D discharges is analyzed in terms of the implied thermal diffusivities, ion diffusion coefficients and pinch velocities, using the momentum-balance methodology of Ref. [1], extended to take into account ion orbit loss and X-point loss. The evolution of the density, temperature, rotation and radial electric field profiles in the edge pedestal between edge localized modes (ELMs) provides information of these diffusive and non-diffusive transport processes in the pedestal of H-mode plasmas. This methodology is incorporated in the GTEDGE code developed for DIII-D data interpretation. Using a smaller integration time for the charge exchange recombination measurements than in Ref. [1] allows a more detailed examination of the time evolution of the ion temperature and rotation profiles. 6pt [1] W.M. Stacey and R.J. Groebner, Nucl. Fusion 51, 063024 (2011).

Empirical algorithms for ocean optics parameters

NASA Astrophysics Data System (ADS)

Smart, Jeffrey H.

2007-06-01

As part of the Worldwide Ocean Optics Database (WOOD) Project, The Johns Hopkins University Applied Physics Laboratory has developed and evaluated a variety of empirical models that can predict ocean optical properties, such as profiles of the beam attenuation coefficient computed from profiles of the diffuse attenuation coefficient. In this paper, we briefly summarize published empirical optical algorithms and assess their accuracy for estimating derived profiles. We also provide new algorithms and discuss their applicability for deriving optical profiles based on data collected from a variety of locations, including the Yellow Sea, the Sea of Japan, and the North Atlantic Ocean. We show that the scattering coefficient (b) can be computed from the beam attenuation coefficient (c) to about 10% accuracy. The availability of such relatively accurate predictions is important in the many situations where the set of data is incomplete.

Mixing Efficiency in the Ocean.

PubMed

Gregg, M C; D'Asaro, E A; Riley, J J; Kunze, E

2018-01-03

Mixing efficiency is the ratio of the net change in potential energy to the energy expended in producing the mixing. Parameterizations of efficiency and of related mixing coefficients are needed to estimate diapycnal diffusivity from measurements of the turbulent dissipation rate. Comparing diffusivities from microstructure profiling with those inferred from the thickening rate of four simultaneous tracer releases has verified, within observational accuracy, 0.2 as the mixing coefficient over a 30-fold range of diapycnal diffusivities. Although some mixing coefficients can be estimated from pycnocline measurements, at present mixing efficiency must be obtained from channel flows, laboratory experiments, and numerical simulations. Reviewing the different approaches demonstrates that estimates and parameterizations for mixing efficiency and coefficients are not converging beyond the at-sea comparisons with tracer releases, leading to recommendations for a community approach to address this important issue.

Mixing Efficiency in the Ocean

NASA Astrophysics Data System (ADS)

Gregg, M. C.; D'Asaro, E. A.; Riley, J. J.; Kunze, E.

2018-01-01

Mixing efficiency is the ratio of the net change in potential energy to the energy expended in producing the mixing. Parameterizations of efficiency and of related mixing coefficients are needed to estimate diapycnal diffusivity from measurements of the turbulent dissipation rate. Comparing diffusivities from microstructure profiling with those inferred from the thickening rate of four simultaneous tracer releases has verified, within observational accuracy, 0.2 as the mixing coefficient over a 30-fold range of diapycnal diffusivities. Although some mixing coefficients can be estimated from pycnocline measurements, at present mixing efficiency must be obtained from channel flows, laboratory experiments, and numerical simulations. Reviewing the different approaches demonstrates that estimates and parameterizations for mixing efficiency and coefficients are not converging beyond the at-sea comparisons with tracer releases, leading to recommendations for a community approach to address this important issue.

Heat-induced redistribution of surface oxide in uranium

NASA Astrophysics Data System (ADS)

Swissa, Eli; Shamir, Noah; Mintz, Moshe H.; Bloch, Joseph

1990-09-01

The redistribution of oxygen and uranium metal at the vicinity of the metal-oxide interface of native and grown oxides due to vacuum thermal annealing was studied for uranium and uranium-chromium alloy using Auger depth profiling and metallographic techniques. It was found that uranium metal is segregating out through the uranium oxide layer for annealing temperatures above 450°C. At the same time the oxide is redistributed in the metal below the oxide-metal interface in a diffusion like process. By applying a diffusion equation of a finite source, the diffusion coefficients for the process were obtained from the oxygen depth profiles measured for different annealing times. An Arrhenius like behavior was found for the diffusion coefficient between 400 and 800°C. The activation energy obtained was Ea = 15.4 ± 1.9 kcal/mole and the pre-exponential factor, D0 = 1.1 × 10 -8cm2/ s. An internal oxidation mechanism is proposed to explain the results.

Investigation of heat and mass transfer under the influence of variable diffusion coefficient and thermal conductivity

NASA Astrophysics Data System (ADS)

Mohyud Din, S. T.; Zubair, T.; Usman, M.; Hamid, M.; Rafiq, M.; Mohsin, S.

2018-04-01

This study is devoted to analyze the influence of variable diffusion coefficient and variable thermal conductivity on heat and mass transfer in Casson fluid flow. The behavior of concentration and temperature profiles in the presence of Joule heating and viscous dissipation is also studied. The dimensionless conversation laws with suitable BCs are solved via Modified Gegenbauer Wavelets Method (MGWM). It has been observed that increase in Casson fluid parameter (β ) and parameter ɛ enhances the Nusselt number. Moreover, Nusselt number of Newtonian fluid is less than that of the Casson fluid. The phenomenon of mass transport can be increased by solute of variable diffusion coefficient rather than solute of constant diffusion coefficient. A detailed analysis of results is appropriately highlighted. The obtained results, error estimates, and convergence analysis reconfirm the credibility of proposed algorithm. It is concluded that MGWM is an appropriate tool to tackle nonlinear physical models and hence may be extended to some other nonlinear problems of diversified physical nature also.

Derivation of a closed form analytical expression for fluorescence recovery after photo bleaching in the case of continuous bleaching during read out

NASA Astrophysics Data System (ADS)

Endress, E.; Weigelt, S.; Reents, G.; Bayerl, T. M.

2005-01-01

Measurements of very slow diffusive processes in membranes, like the diffusion of integral membrane proteins, by fluorescence recovery after photo bleaching (FRAP) are hampered by bleaching of the probe during the read out of the fluorescence recovery. In the limit of long observation time (very slow diffusion as in the case of large membrane proteins), this bleaching may cause errors to the recovery function and thus provides error-prone diffusion coefficients. In this work we present a new approach to a two-dimensional closed form analytical solution of the reaction-diffusion equation, based on the addition of a dissipative term to the conventional diffusion equation. The calculation was done assuming (i) a Gaussian laser beam profile for bleaching the spot and (ii) that the fluorescence intensity profile emerging from the spot can be approximated by a two-dimensional Gaussian. The detection scheme derived from the analytical solution allows for diffusion measurements without the constraint of observation bleaching. Recovery curves of experimental FRAP data obtained under non-negligible read-out bleaching for native membranes (rabbit endoplasmic reticulum) on a planar solid support showed excellent agreement with the analytical solution and allowed the calculation of the lipid diffusion coefficient.

Fractionation of lithium isotopes in magmatic systems as a natural consequence of cooling

NASA Astrophysics Data System (ADS)

Gallagher, Kerry; Elliott, Tim

2009-02-01

High-temperature, diffusive fractionation has been invoked to account for striking Li isotopic variability recently observed within individual phenocrysts and xenolith minerals. It has been argued that chemical potential gradients required to drive such diffusion arise from changes in Li partitioning between coexisting phases during cooling. If so, Li isotopic zoning should be a common occurrence but the role of temperature-dependent partition coefficients in generating Li isotopic variability remains to be tested in a quantitative manner. Here we consider a basic scenario of a phenocryst in a cooling lava, using simple parameterisations of the temperature dependence of Li partitioning and diffusivity in clinopyroxene. Our model initially produces an asymmetric isotope profile across the crystal with a δ7Li minimum that remains close to the edge of a crystal. Such a distinctive shape mimics Li isotopic profiles documented in some olivine and clinopyroxene phenocrysts, which have isotopically normal cores but anomalously light rims. The temperature dependence of both the diffusivity and the partition coefficient of Li are key factors in generating this form of diffusion profile. Continued diffusion leads to an inversion in the sense of isotopic change between core and rim and results in the whole phenocryst attaining markedly light isotopic values. Our calculations show that significant Li isotopic zoning can occur as a natural consequence of cooling magmatic systems. Crystals that have experienced more complex thermal histories (e.g. re-entrained cumulates versus true phenocrysts) will therefore exhibit contrasting isotopic profiles and, as such, these data may be useful for tracing sub-volcanic processes.

Predicting Ga and Cu Profiles in Co-Evaporated Cu(In,Ga)Se 2 Using Modified Diffusion Equations and a Spreadsheet

DOE PAGES

Repins, Ingrid L.; Harvey, Steve; Bowers, Karen; ...

2017-05-15

Cu(In,Ga)Se 2(CIGS) photovoltaic absorbers frequently develop Ga gradients during growth. These gradients vary as a function of growth recipe, and are important to device performance. Prediction of Ga profiles using classic diffusion equations is not possible because In and Ga atoms occupy the same lattice sites and thus diffuse interdependently, and there is not yet a detailed experimental knowledge of the chemical potential as a function of composition that describes this interaction. Here, we show how diffusion equations can be modified to account for site sharing between In and Ga atoms. The analysis has been implemented in an Excel spreadsheet,more » and outputs predicted Cu, In, and Ga profiles for entered deposition recipes. A single set of diffusion coefficients and activation energies are chosen, such that simulated elemental profiles track with published data and those from this study. Extent and limits of agreement between elemental profiles predicted from the growth recipes and the spreadsheet tool are demonstrated.« less

Predicting Ga and Cu Profiles in Co-Evaporated Cu(In,Ga)Se 2 Using Modified Diffusion Equations and a Spreadsheet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Repins, Ingrid L.; Harvey, Steve; Bowers, Karen

Cu(In,Ga)Se 2(CIGS) photovoltaic absorbers frequently develop Ga gradients during growth. These gradients vary as a function of growth recipe, and are important to device performance. Prediction of Ga profiles using classic diffusion equations is not possible because In and Ga atoms occupy the same lattice sites and thus diffuse interdependently, and there is not yet a detailed experimental knowledge of the chemical potential as a function of composition that describes this interaction. Here, we show how diffusion equations can be modified to account for site sharing between In and Ga atoms. The analysis has been implemented in an Excel spreadsheet,more » and outputs predicted Cu, In, and Ga profiles for entered deposition recipes. A single set of diffusion coefficients and activation energies are chosen, such that simulated elemental profiles track with published data and those from this study. Extent and limits of agreement between elemental profiles predicted from the growth recipes and the spreadsheet tool are demonstrated.« less

Experimental Determination of Fe-Mg Interdiffusion Coefficients in Orthopyroxene Using Pulsed Laser Ablation and Nanoscale Thin Films

NASA Astrophysics Data System (ADS)

Ter Heege, J. H.; Dohmen, R.; Becker, H.; Chakraborty, S.

2006-12-01

Fe-Mg interdiffusion in silicate minerals is of interest in petrological studies for determining the closure temperature of geothermometers and for determining cooling rates from compositional profiles. It is also relevant for studies of the physical properties of silicates, such as rheology or electrical conductivity, because knowledge of its dependence on oxygen fugacity can aid in the understanding of point defect chemistry. Compositionally zoned orthopyroxenes are common in meteorites, mantle rocks, lower crustal rocks and a variety of plutonic and volcanic igneous rocks. However, experimental difficulties have precluded direct determination of Fe-Mg diffusion rates in orthopyroxenes so far and the available information comes from (1) Mg tracer diffusion coefficients obtained from isotope tracer studies using enriched ^{25}MgO films [1], (2) calculations of interdiffusion rates based on the (diffusion-controlled) order-disorder kinetics measured in orthopyroxene [2], and (3) indirect estimates from the comparison of diffusion widths in coexisting garnets and olivines, in which Fe-Mg diffusion rates are relatively well known [e.g., 3]. We have directly measured Fe-Mg interdiffusion coefficients parallel to the [001] direction in two natural orthopyroxene single crystals (approximately En95Fs5 and En90Fs10) using diffusion couples consisting of an olivine thin film (Fo30Fa70, typically 20 - 50 nm thick) deposited under vacuum on pre-heated, polished and oriented pyroxene single crystals using a pulsed laser ablation deposition technique. Samples were annealed for 4 - 337 hours at 800 - 1100 °C under atmospheric pressure in a continuous flow of CO + CO2 to control the oxygen fugacity between 10-16 and 10^{-12} bar within the stability field of pyroxene. Film thickness and compositional profiles were measured using Rutherford backscattering Spectroscopy (RBS) on reference and annealed samples, and Fe concentration depth profiles were extracted from the RBS spectra and fitted numerically. At an oxygen fugacity of 10-16 bar, Fe-Mg interdiffusion coefficients in the Fs richer orthopyroxene vary between 4.10^{-22} m2/s and 2.10^{-20} m2/s for temperatures between 800 and 1000°C. Diffusion coefficients decrease by a factor of ~ 4 with decreasing oxygen fugacity between 10^{-12} and 10-16 bar at 1000 °C. Comparison of our data with other Fe-Mg diffusion data shows that these diffusion coefficients are (1) similar to Mg tracer diffusion coefficients measured in orthopyroxene at somewhat more reducing (e.g. fO2 = 10-16 to 10^{-19} bar) conditions at the same temperatures [1], (2) similar to Mg tracer diffusion in garnets measured at higher pressures of 10 kbar at an oxygen fugacity corresponding to the C-O equilibrium in graphite present systems [4], and (3) slower than Fe-Mg diffusion rates in olivine by a factor of ~10 at the same oxygen fugacities [5]. Further experiments to quantify the dependence on composition, temperature and oxygen fugacity are in progress. References: [1] Schwandt et al. (1998), Contr. Mineral. Petrol. 130: 390-396; [2] Ganguly and Tazzoli (1994), Am. Mineral. 79: 930-937; [3] Smith and Barron (1991), Am. Mineral. 76: 1950-1963; [4] Ganguly et al. (1998), Contr. Mineral. Petrol. 131: 171-180; [5] Chakraborty (1997), J. Geoph. Res. 102: 12317-12331.

Measurements and modeling of transport and impurity radial profiles in the EXTRAP T2R reversed field pinch

NASA Astrophysics Data System (ADS)

Kuldkepp, M.; Brunsell, P. R.; Cecconello, M.; Dux, R.; Menmuir, S.; Rachlew, E.

2006-09-01

Radial impurity profiles of oxygen in the rebuilt reversed field pinch EXTRAP T2R [P. R. Brunsell et al., Plasma Phys. Control. Fusion 43, 1457 (2001)] have been measured with a multichannel spectrometer. Absolute ion densities for oxygen peak between 1-4×1010cm-3 for a central electron density of 1×1013cm-3. Transport simulations with the one-dimensional transport code STRAHL with a diffusion coefficient of 20m2 s-1 yield density profiles similar to those measured. Direct measurement of the ion profile evolution during pulsed poloidal current drive suggests that the diffusion coefficient is reduced by a factor ˜2 in the core but remains unaffected toward the edge. Core transport is not significantly affected by the radial magnetic field growth seen at the edge in discharges without feedback control. This indicates that the mode core amplitude remains the same while the mode eigenfunction increases at the edge.

Low-temperature lithium diffusion in simulated high-level boroaluminosilicate nuclear waste glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neeway, James J.; Kerisit, Sebastien N.; Gin, Stephane

2014-12-01

Ion exchange is recognized as an integral, if underrepresented, mechanism influencing glass corrosion. However, due to the formation of various alteration layers in the presence of water, it is difficult to conclusively deconvolute the mechanisms of ion exchange from other processes occurring simultaneously during corrosion. In this work, an operationally inert non-aqueous solution was used as an alkali source material to isolate ion exchange and study the solid-state diffusion of lithium. Specifically, the experiments involved contacting glass coupons relevant to the immobilization of high-level nuclear waste, SON68 and CJ-6, which contained Li in natural isotope abundance, with a non-aqueous solutionmore » of 6LiCl dissolved in dimethyl sulfoxide at 90 °C for various time periods. The depth profiles of major elements in the glass coupons were measured using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Lithium interdiffusion coefficients, D Li, were then calculated based on the measured depth profiles. The results indicate that the penetration of 6Li is rapid in both glasses with the simplified CJ-6 glass (D 6Li ≈ 4.0-8.0 × 10 -21 m 2/s) exhibiting faster exchange than the more complex SON68 glass (D Li ≈ 2.0-4.0 × 10 -21 m 2/s). Additionally, sodium ions present in the glass were observed to participate in ion exchange reactions; however, different diffusion coefficients were necessary to fit the diffusion profiles of the two alkali ions. Implications of the diffusion coefficients obtained in the absence of alteration layers to the long-term performance of nuclear waste glasses in a geological repository system are also discussed.« less

Measuring the Local Diffusion Coefficient with H.E.S.S. Observations of Very High-Energy Electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hooper, Dan; Linden, Tim

2017-11-20

The HAWC Collaboration has recently reported the detection of bright and spatially extended multi-TeV gamma-ray emission from Geminga, Monogem, and a handful of other nearby, middle-aged pulsars. The angular profile of the emission observed from these pulsars is surprising, in that it implies that cosmic-ray diffusion is significantly inhibited within ~25 pc of these objects, compared to the expectations of standard Galactic diffusion models. This raises the important question of whether the diffusion coefficient in the local interstellar medium is also low, or whether it is instead better fit by the mean Galactic value. Here, we utilize recent observations ofmore » the cosmic-ray electron spectrum (extending up to ~20 TeV) by the H.E.S.S. Collaboration to show that the local diffusion coefficient cannot be as low as it is in the regions surrounding Geminga and Monogem. Instead, we conclude that cosmic rays efficiently diffuse through the bulk of the local interstellar medium. Among other implications, this further supports the conclusion that pulsars significantly contribute to the observed positron excess.« less

Density profiles around A+B→C reaction-diffusion fronts in partially miscible systems: A general classification.

PubMed

Loodts, V; Trevelyan, P M J; Rongy, L; De Wit, A

2016-10-01

Various spatial density profiles can develop in partially miscible stratifications when a phase A dissolves with a finite solubility into a host phase containing a dissolved reactant B. We investigate theoretically the impact of an A+B→C reaction on such density profiles in the host phase and classify them in a parameter space spanned by the ratios of relative contributions to density and diffusion coefficients of the chemical species. While the density profile is either monotonically increasing or decreasing in the nonreactive case, reactions combined with differential diffusivity can create eight different types of density profiles featuring up to two extrema in density, at the reaction front or below it. We use this framework to predict various possible hydrodynamic instability scenarios inducing buoyancy-driven convection around such reaction fronts when they propagate parallel to the gravity field.

Inversely Estimating the Vertical Profile of the Soil CO2 Production Rate in a Deciduous Broadleaf Forest Using a Particle Filtering Method

PubMed Central

Sakurai, Gen; Yonemura, Seiichiro; Kishimoto-Mo, Ayaka W.; Murayama, Shohei; Ohtsuka, Toshiyuki; Yokozawa, Masayuki

2015-01-01

Carbon dioxide (CO2) efflux from the soil surface, which is a major source of CO2 from terrestrial ecosystems, represents the total CO2 production at all soil depths. Although many studies have estimated the vertical profile of the CO2 production rate, one of the difficulties in estimating the vertical profile is measuring diffusion coefficients of CO2 at all soil depths in a nondestructive manner. In this study, we estimated the temporal variation in the vertical profile of the CO2 production rate using a data assimilation method, the particle filtering method, in which the diffusion coefficients of CO2 were simultaneously estimated. The CO2 concentrations at several soil depths and CO2 efflux from the soil surface (only during the snow-free period) were measured at two points in a broadleaf forest in Japan, and the data were assimilated into a simple model including a diffusion equation. We found that there were large variations in the pattern of the vertical profile of the CO2 production rate between experiment sites: the peak CO2 production rate was at soil depths around 10 cm during the snow-free period at one site, but the peak was at the soil surface at the other site. Using this method to estimate the CO2 production rate during snow-cover periods allowed us to estimate CO2 efflux during that period as well. We estimated that the CO2 efflux during the snow-cover period (about half the year) accounted for around 13% of the annual CO2 efflux at this site. Although the method proposed in this study does not ensure the validity of the estimated diffusion coefficients and CO2 production rates, the method enables us to more closely approach the “actual” values by decreasing the variance of the posterior distribution of the values. PMID:25793387

Magnetic orientation of nontronite clay in aqueous dispersions and its effect on water diffusion.

PubMed

Abrahamsson, Christoffer; Nordstierna, Lars; Nordin, Matias; Dvinskikh, Sergey V; Nydén, Magnus

2015-01-01

The diffusion rate of water in dilute clay dispersions depends on particle concentration, size, shape, aggregation and water-particle interactions. As nontronite clay particles magnetically align parallel to the magnetic field, directional self-diffusion anisotropy can be created within such dispersion. Here we study water diffusion in exfoliated nontronite clay dispersions by diffusion NMR and time-dependant 1H-NMR-imaging profiles. The dispersion clay concentration was varied between 0.3 and 0.7 vol%. After magnetic alignment of the clay particles in these dispersions a maximum difference of 20% was measured between the parallel and perpendicular self-diffusion coefficients in the dispersion with 0.7 vol% clay. A method was developed to measure water diffusion within the dispersion in the absence of a magnetic field (random clay orientation) as this is not possible with standard diffusion NMR. However, no significant difference in self-diffusion coefficient between random and aligned dispersions could be observed. Copyright © 2014 Elsevier Inc. All rights reserved.

Modeling Transport of Cesium in Grimsel Granodiorite With Micrometer Scale Heterogeneities and Dynamic Update of Kd

NASA Astrophysics Data System (ADS)

Voutilainen, Mikko; Kekäläinen, Pekka; Siitari-Kauppi, Marja; Sardini, Paul; Muuri, Eveliina; Timonen, Jussi; Martin, Andrew

2017-11-01

Transport and retardation of cesium in Grimsel granodiorite taking into account heterogeneity of mineral and pore structure was studied using rock samples overcored from an in situ diffusion test at the Grimsel Test Site. The field test was part of the Long-Term Diffusion (LTD) project designed to characterize retardation properties (diffusion and distribution coefficients) under in situ conditions. Results of the LTD experiment for cesium showed that in-diffusion profiles and spatial concentration distributions were strongly influenced by the heterogeneous pore structure and mineral distribution. In order to study the effect of heterogeneity on the in-diffusion profile and spatial concentration distribution, a Time Domain Random Walk (TDRW) method was applied along with a feature for modeling chemical sorption in geological materials. A heterogeneous mineral structure of Grimsel granodiorite was constructed using X-ray microcomputed tomography (X-μCT) and the map was linked to previous results for mineral specific porosities and distribution coefficients (Kd) that were determined using C-14-PMMA autoradiography and batch sorption experiments, respectively. After this the heterogeneous structure contains information on local porosity and Kd in 3-D. It was found that the heterogeneity of the mineral structure on the micrometer scale affects significantly the diffusion and sorption of cesium in Grimsel granodiorite at the centimeter scale. Furthermore, the modeled in-diffusion profiles and spatial concentration distributions show similar shape and pattern to those from the LTD experiment. It was concluded that the use of detailed structure characterization and quantitative data on heterogeneity can significantly improve the interpretation and evaluation of transport experiments.

Mass diffusion coefficient measurement for vitreous humor using FEM and MRI

NASA Astrophysics Data System (ADS)

Rattanakijsuntorn, Komsan; Penkova, Anita; Sadha, Satwindar S.

2018-01-01

In early studies, the ‘contour method’ for determining the diffusion coefficient of the vitreous humor was developed. This technique relied on careful injection of an MRI contrast agent (surrogate drug) into the vitreous humor of fresh bovine eyes, and tracking the contours of the contrast agent in time. In addition, an analytical solution was developed for the theoretical contours built on point source model for the injected surrogate drug. The match between theoretical and experimental contours as a least square fit, while floating the diffusion coefficient, led to the value of the diffusion coefficient. This method had its limitation that the initial injection of the surrogate had to be spherical or ellipsoidal because of the analytical result based on the point-source model. With a new finite element model for the analysis in this study, the technique is much less restrictive and handles irregular shapes of the initial bolus. The fresh bovine eyes were used for drug diffusion study in the vitreous and three contrast agents of different molecular masses: gadolinium-diethylenetriaminepentaacetic acid (Gd-DTPA, 938 Da), non-ionic gadoteridol (Prohance, 559 Da), and bovine albumin conjugated with gadolinium (Galbumin, 74 kDa) were used as drug surrogates to visualize the diffusion process by MRI. The 3D finite element model was developed to determine the diffusion coefficients of these surrogates with the images from MRI. This method can be used for other types of bioporous media provided the concentration profile can be visualized (by methods such as MRI or fluorescence).

Symmetry of the gradient profile as second experimental dimension in the short-time expansion of the apparent diffusion coefficient as measured with NMR diffusometry.

PubMed

Laun, Frederik Bernd; Kuder, Tristan Anselm; Zong, Fangrong; Hertel, Stefan; Galvosas, Petrik

2015-10-01

The time-dependent apparent diffusion coefficient as measured by pulsed gradient NMR can be used to estimate parameters of porous structures including the surface-to-volume ratio and the mean curvature of pores. In this work, the short-time diffusion limit and in particular the influence of the temporal profile of diffusion gradients on the expansion as proposed by Mitra et al. (1993) is investigated. It is shown that flow-compensated waveforms, i.e. those whose first moment is zero, are blind to the term linear in observation time, which is the term that is proportional to mean curvature and surface permeability. A gradient waveform that smoothly interpolates between flow-compensated and bipolar waveform is proposed and the degree of flow-compensation is used as a second experimental dimension. This two-dimensional ansatz is shown to yield an improved precision when characterizing the confining domain. This technique is demonstrated with simulations and in experiments performed with cylindrical capillaries of 100 μm radius. Copyright © 2015 Elsevier Inc. All rights reserved.

Inter-Diffusion in the Presence of Free Convection

NASA Technical Reports Server (NTRS)

Gupta, Prabhat K.

1999-01-01

Because of their technological importance, establishment of the precise values of interdiffusion coefficients is important in multicomponent fluid systems. Such values are not available because diffusion is influenced by free convection due to compositionally induced density variations. In this project, earth based diffusion experiments are being performed in a viscous fluid system PbO-SiO2 at temperatures between 500-1000 C. This system is chosen because it shows a large variation in density with small changes in composition and is expected to show a large free convection effect. Infinite diffusion couples at different temperatures and times are being studied with different orientations with respect to gravity. Composition fields will be measured using an Electron Microprobe Analyzer and will be compared with the results of a complementary modeling study to extract the values of the true diffusion coefficient from the measured diffusion profiles.

Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep

We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases themore » equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.« less

Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

DOE PAGES

Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep; ...

2016-05-13

We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases themore » equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.« less

Boron Partitioning Coefficient above Unity in Laser Crystallized Silicon.

PubMed

Lill, Patrick C; Dahlinger, Morris; Köhler, Jürgen R

2017-02-16

Boron pile-up at the maximum melt depth for laser melt annealing of implanted silicon has been reported in numerous papers. The present contribution examines the boron accumulation in a laser doping setting, without dopants initially incorporated in the silicon wafer. Our numerical simulation models laser-induced melting as well as dopant diffusion, and excellently reproduces the secondary ion mass spectroscopy-measured boron profiles. We determine a partitioning coefficient k p above unity with k p = 1 . 25 ± 0 . 05 and thermally-activated diffusivity D B , with a value D B ( 1687 K ) = ( 3 . 53 ± 0 . 44 ) × 10 - 4 cm 2 ·s - 1 of boron in liquid silicon. For similar laser parameters and process conditions, our model predicts the anticipated boron profile of a laser doping experiment.

Azimuthal ULF Structure and Radial Transport of Charged Particles

NASA Astrophysics Data System (ADS)

Ali, A.; Elkington, S. R.

2015-12-01

The Van Allen radiation belts contain highly energetic particles which interact with a variety of plasma and MHD waves. Waves with frequencies in the ULF range are understood to play an important role in loss and acceleration of energetic particles. There is still much to be understood about the interaction between charged particles and ULF waves in the inner magnetosphere and how they influence particle diffusion. We investigate how ULF wave power distribution in azimuth affects radial diffusion of charged particles. Analytic treatments of the diffusion coefficients generally assume uniform distribution of power in azimuth but in situ measurements suggest otherwise. The power profiles obtained from in situ measurements will be used to conduct particle simulations to see how well do the simulated diffusion coefficients agree with diffusion coefficients estimated directly from in situ measurements. We also look at the ULF wave power distribution across different modes. In order to use in situ point measurements from spacecraft, it is typically assumed that all of the wave power exists in m=1 mode. How valid is this assumption? Do higher modes contain a major fraction of the total power? If yes, then under what conditions? One strategy is to use the obtained realistic azimuthal power profiles from in situ measurements (such as from the Van Allen Probes) to drive simulations and see how the power distributions across modes larger than one depends on parameters such as the level of geomagnetic activity.

Diffusion in Deterministic Interacting Lattice Systems

NASA Astrophysics Data System (ADS)

Medenjak, Marko; Klobas, Katja; Prosen, Tomaž

2017-09-01

We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive to insulating. By obtaining an exact expressions for the current time-autocorrelation function we are able to calculate the linear response transport coefficients, such as the diffusion constant and the Drude weight. Additionally, we calculate the long-time charge profile after an inhomogeneous quench and obtain diffusive profilewith the Green-Kubo diffusion constant. Exact analytical results are corroborated by Monte Carlo simulations.

Diffusive exchange of trace elements between alkaline melts: Implications for element fractionation and timescale estimations during magma mixing

NASA Astrophysics Data System (ADS)

González-Garcia, Diego; Petrelli, Maurizio; Behrens, Harald; Vetere, Francesco; Fischer, Lennart A.; Morgavi, Daniele; Perugini, Diego

2018-07-01

The diffusive exchange of 30 trace elements (Cs, Rb, Ba, Sr, Co, Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Ta, V, Cr, Pb, Th, U, Zr, Hf, Sn and Nb) during the interaction of natural mafic and silicic alkaline melts was experimentally studied at conditions relevant to shallow magmatic systems. In detail, a set of 12 diffusion couple experiments have been performed between natural shoshonitic and rhyolitic melts from the Vulcano Island (Aeolian archipelago, Italy) at a temperature of 1200 °C, pressures from 50 to 500 MPa, and water contents ranging from nominally dry to ca. 2 wt.%. Concentration-distance profiles, measured by Laser Ablation ICP-MS, highlight different behaviours, and trace elements were divided into two groups: (1) elements with normal diffusion profiles (13 elements, mainly low field strength and transition elements), and (2) elements showing uphill diffusion (17 elements including Y, Zr, Nb, Pb and rare earth elements, except Eu). For the elements showing normal diffusion profiles, chemical diffusion coefficients were estimated using a concentration-dependent evaluation method, and values are given at four intermediate compositions (SiO2 equal to 58, 62, 66 and 70 wt.%, respectively). A general coupling of diffusion coefficients to silica diffusivity is observed, and variations in systematics are observed between mafic and silicic compositions. Results show that water plays a decisive role on diffusive rates in the studied conditions, producing an enhancement between 0.4 and 0.7 log units per 1 wt.% of added H2O. Particularly notable is the behaviour of the trivalent-only REEs (La to Nd and Gd to Lu), with strong uphill diffusion minima, diminishing from light to heavy REEs. Modelling of REE profiles by a modified effective binary diffusion model indicates that activity gradients induced by the SiO2 concentration contrast are responsible for their development, inducing a transient partitioning of REEs towards the shoshonitic melt. These results indicate that diffusive fractionation of trace elements is possible during magma mixing events, especially in the more silicic melts, and that the presence of water in such events can lead to enhanced chemical diffusive mixing efficiency, affecting also the estimation of mixing to eruption timescales.

Energy use in repairs by cover concrete replacement or silane treatment for extending service life of chloride-exposed concrete structures

NASA Astrophysics Data System (ADS)

Petcherdchoo, A.

2018-05-01

In this study, the service life of repaired concrete structures under chloride environment is predicted. This prediction is performed by considering the mechanism of chloride ion diffusion using the partial differential equation (PDE) of the Fick’s second law. The one-dimensional PDE cannot simply be solved, when concrete structures are cyclically repaired with cover concrete replacement or silane treatment. The difficulty is encountered in solving position-dependent chloride profile and diffusion coefficient after repairs. In order to remedy the difficulty, the finite difference method is used. By virtue of numerical computation, the position-dependent chloride profile can be treated position by position. And, based on the Crank-Nicolson scheme, a proper formulation embedded with position-dependent diffusion coefficient can be derived. By using the aforementioned idea, position- and time-dependent chloride ion concentration profiles for concrete structures with repairs can be calculated and shown, and their service life can be predicted. Moreover, the use of energy in different repair actions is also considered for comparison. From the study, it is found that repairs can control rebar corrosion and/or concrete cracking depending on repair actions.

VERTICAL DIFFUSION IN SMALL STRATIFIED LAKES: DATA AND ERROR ANALYSIS

EPA Science Inventory

Water temperature profiles were measured at 2-min intervals in a stratified temperate lake with a surface area of 0.06 km2 and a aximum depth of 10 m from May 7 to August 9, 1989. he data were used to calculate the vertical eddy diffusion coefficient K2 in the hypolimnion. he dep...

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

DOE PAGES

Ackerman, David M.; Evans, James W.

2017-01-19

Here, we perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient D tr(x), at various positions x within themore » pore. D tr(x) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.« less

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

NASA Astrophysics Data System (ADS)

Ackerman, David M.; Evans, James W.

2017-01-01

We perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient Dtr(x ) , at various positions x within the pore. Dtr(x ) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.

Estimation of biomedical optical properties by simultaneous use of diffuse reflectometry and photothermal radiometry: investigation of light propagation models

NASA Astrophysics Data System (ADS)

Fonseca, E. S. R.; de Jesus, M. E. P.

2007-07-01

The estimation of optical properties of highly turbid and opaque biological tissue is a difficult task since conventional purely optical methods rapidly loose sensitivity as the mean photon path length decreases. Photothermal methods, such as pulsed or frequency domain photothermal radiometry (FD-PTR), on the other hand, show remarkable sensitivity in experimental conditions that produce very feeble optical signals. Photothermal Radiometry is primarily sensitive to absorption coefficient yielding considerably higher estimation errors on scattering coefficients. Conversely, purely optical methods such as Local Diffuse Reflectance (LDR) depend mainly on the scattering coefficient and yield much better estimates of this parameter. Therefore, at moderate transport albedos, the combination of photothermal and reflectance methods can improve considerably the sensitivity of detection of tissue optical properties. The authors have recently proposed a novel method that combines FD-PTR with LDR, aimed at improving sensitivity on the determination of both optical properties. Signal analysis was performed by global fitting the experimental data to forward models based on Monte-Carlo simulations. Although this approach is accurate, the associated computational burden often limits its use as a forward model. Therefore, the application of analytical models based on the diffusion approximation offers a faster alternative. In this work, we propose the calculation of the diffuse reflectance and the fluence rate profiles under the δ-P I approximation. This approach is known to approximate fluence rate expressions better close to collimated sources and boundaries than the standard diffusion approximation (SDA). We extend this study to the calculation of the diffuse reflectance profiles. The ability of the δ-P I based model to provide good estimates of the absorption, scattering and anisotropy coefficients is tested against Monte-Carlo simulations over a wide range of scattering to absorption ratios. Experimental validation of the proposed method is accomplished by a set of measurements on solid absorbing and scattering phantoms.

Influence of wind-induced air pressure fluctuations on topsoil gas concentrations within a Scots pine forest

NASA Astrophysics Data System (ADS)

Mohr, Manuel; Laemmel, Thomas; Maier, Martin; Schindler, Dirk

2017-04-01

Commonly it is assumed that soil gas transport is dominated by molecular diffusion. Few recent studies indicate that the atmosphere above the soil triggers non-diffusive gas transport processes in the soil, which can enhance soil gas transport and therefore soil gas efflux significantly. During high wind speed conditions, the so called pressure pumping effect has been observed: the enhancement of soil gas transport through dynamic changes in the air pressure field above the soil. However, the amplitudes and frequencies of the air pressure fluctuations responsible for pressure pumping are still uncertain. Moreover, an in situ observation of the pressure pumping effect is still missing. To investigate the pressure pumping effect, airflow measurements above and below the canopy of a Scots pine forest and high-precision relative air pressure measurements were conducted in the below-canopy space and in the soil over a measurement period of 16 weeks. To monitor the soil gas transport, a newly developed gas measurement system was used. The gas measurement system continuously injects helium as a tracer gas into the soil until a diffusive steady state is reached. With the steady state concentration profile of the tracer gas, it is possible to inversely model the gas diffusion coefficient profile of the soil. If the gas diffusion coefficient profile differed from steady state, we deduced that the soil gas transport is not only diffusive, but also influenced by non-diffusive processes. Results show that the occurrence of small air pressure fluctuations is strongly dependent on the mean above-canopy wind speed. The wind-induced air pressure fluctuations have mean amplitudes up to 10 Pa and lie in the frequency range 0.01-0.1 Hz. To describe the pumping motion of the air pressure field, the pressure pumping coefficient (PPC) was defined as the mean change in pressure per second. The PPC shows a clear quadratic dependence on mean above-canopy wind speed. Empirical modelling of the measured topsoil helium concentration demonstrated that the PPC is the most important predictor for changes in the topsoil helium concentration. Comparison of time periods with high PPC and periods of low PPC showed that the soil gas diffusion coefficient in depths between 5-10 cm increased up to 30% during periods of high PPC compared to steady state. Thus, the air pressure fluctuations observed in the atmosphere and described by the PPC penetrate into the soil and influence the topsoil gas transport.

Measurement of Soret and Fickian diffusion coefficients by orthogonal phase-shifting interferometry and its application to protein aqueous solutions

NASA Astrophysics Data System (ADS)

Torres, Juan F.; Komiya, Atsuki; Henry, Daniel; Maruyama, Shigenao

2013-08-01

We have developed a method to measure thermodiffusion and Fickian diffusion in transparent binary solutions. The measuring instrument consists of two orthogonally aligned phase-shifting interferometers coupled with a single rotating polarizer. This high-resolution interferometer, initially developed to measure isothermal diffusion coefficients in liquid systems [J. F. Torres, A. Komiya, E. Shoji, J. Okajima, and S. Maruyama, Opt. Lasers Eng. 50, 1287 (2012)], was modified to measure transient concentration profiles in binary solutions subject to a linear temperature gradient. A convectionless thermodiffusion field was created in a binary solution sample that is placed inside a Soret cell. This cell consists of a parallelepiped cavity with a horizontal cross-section area of 10 × 20 mm2, a variable height of 1-2 mm, and transparent lateral walls. The small height of the cell reduces the volume of the sample, shortens the measurement time, and increases the hydrodynamic stability of the system. An additional free diffusion experiment with the same optical apparatus provides the so-called contrast factors that relate the unwrapped phase and concentration gradients, i.e., the measurement technique is independent and robust. The Soret coefficient is determined from the concentration and temperature differences between the upper and lower boundaries measured by the interferometer and thermocouples, respectively. The Fickian diffusion coefficient is obtained by fitting a numerical solution to the experimental concentration profile. The method is validated through the measurement of thermodiffusion in the well-known liquid pairs of ethanol-water (ethanol 39.12 wt.%) and isobutylbenzene-dodecane (50.0 wt.%). The obtained coefficients agree with the literature values within 5.0%. Finally, the developed technique is applied to visualize biomolecular thermophoresis. Two protein aqueous solutions at 3 mg/ml were used as samples: aprotinin (6.5 kDa)-water and lysozyme (14.3 kDa)-water. It was found that the former protein molecules are thermophilic and the latter thermophobic. In contrast to previously reported methods, this technique is suitable for both short time and negative Soret coefficient measurements.

Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

NASA Astrophysics Data System (ADS)

Zhang, Junfang; Rivero, Mayela; Choi, S. K.

2007-02-01

We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 Å. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

Hyperspectral diffuse reflectance for determination of the optical properties of milk and fruit and vegetable juices

NASA Astrophysics Data System (ADS)

Qin, Jianwei; Lu, Renfu

2005-11-01

Absorption and reduced scattering coefficients are two fundamental optical properties for turbid biological materials. This paper presents the technique and method of using hyperspectral diffuse reflectance for fast determination of the optical properties of fruit and vegetable juices and milks. A hyperspectral imaging system was used to acquire spatially resolved steady-state diffuse reflectance over the spectral region between 530 and 900 nm from a variety of fruit and vegetable juices (citrus, grapefruit, orange, and vegetable) and milks with different fat levels (full, skim and mixed). The system collected diffuse reflectance in the source-detector separation range from 1.1 to 10.0 mm. The hyperspectral reflectance data were analyzed by using a diffusion theory model for semi-infinite homogeneous media. The absorption and reduced scattering coefficients of the fruit and vegetable juices and milks were extracted by inverse algorithms from the scattering profiles for wavelengths of 530-900 nm. Values of the absorption and reduced scattering coefficient at 650 nm were highly correlated to the fat content of the milk samples with the correlation coefficient of 0.990 and 0.989, respectively. The hyperspectral imaging technique can be extended to the measurement of other liquid and solid foods in which light scattering is dominant.

Long-Term (4 mo) Oxygen Isotope Exchange Experiment between Zircon and Hydrothermal Fluid

NASA Astrophysics Data System (ADS)

Bindeman, I. N.; Schmitt, A. K.; Lundstrom, C.; Golledge, S.

2013-12-01

Knowing oxygen diffusivity in zircon has several critical applications: 1) establishing zircon stability and solubility in hot silica-saturated hydrothermal solutions; 2) deriving metamorphic and magmatic heating timescales from intra-crystal oxygen isotopic gradients; 3) assessing the survivability of oxygen isotopic signatures in Hadean zircons. We report results of a microanalytical investigation of an isotope exchange experiment using a cold-seal pressure apparatus at 850°C and 500 MPa over 4 months duration. Natural zircon, quartz and rutile were sealed with a silica-rich solution doped with 18-O, D, 7-Li and 10-B in a gold capsule. The diffusion length-scales were examined by depth profiling using time-of-flight (TOF) and high-sensitivity dynamic secondary ionization mass spectrometry (SIMS). Starting materials had distinct and homogeneous δ18O: zircon from Mesa Falls tuff of Yellowstone (+3.6‰), rutile from Karelia (-29‰), Bishop Tuff Quartz (+8.4‰), and δ18O doped water (+400‰). Starting material zircon showed invariant 18O/16O during depth profiling. After the 4 month experiment, rutile crystal surfaces displayed etching (100's of nm), while zircon exteriors lacked visible change. Quartz was completely dissolved and reprecipitated in a minor residue. Rutile developed ~2 μm long Fickian diffusion profiles largely consistent with the wet diffusion coefficients for rutile previously reported [1]. Surface U-Pb dating of zircon detected no significant Pb loss from the outermost ~300 nm of the crystal face and returned identical core-face ages. We performed δ18O depth profiling of zircon in two directions. First, forward profiles (crystal rim inwards) by dynamic SIMS (no surface treatment besides Au-coating; Cs+ beam of 20 kV impact energy) showed initially high and decreasing 18O/16O over ~130 nm; TOF-SIMS forward profiles using a 2 kV Cs+ sputter beam and 25 kV Bi3+ primary ions on uncoated zircon surfaces (cleaned for 2 min with HF) yielded decreasing 18O/16O over a similar length scale. These profile lengths are largely consistent with wet diffusion coefficient for zircon reported by [2]. In contrast, back-side depth profiling was conducted by dynamic SIMS on a 1 μm thick wafer cut from the zircon by FIB. No significant elevation in 18O/16O was detected when the surface layer was penetrated, consistent with dry diffusion coefficients of [2]. The results suggest that nm-scale SIMS surface analysis of isotope ratios is challenging. We are investigating if they can be critically affected by knock-on effects and/or continuous mixing of a very thin enriched surface layer during depth profiling in our and previous experiments. [1] Moore et al., 1998, Am. Min. 83, 700-711 [2] Watson and Cherniak, 1997, EPSL 148, 537-544

Insights into cadmium diffusion mechanisms in two-stage diffusion profiles in solar-grade Cu(In,Ga)Se{sub 2} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep

Cadmium diffusion experiments were performed on polished copper indium gallium diselenide (Cu(In,Ga)Se{sub 2} or CIGS) samples with resulting cadmium diffusion profiles measured by time-of-flight secondary ion mass spectroscopy. Experiments done in the annealing temperature range between 275 °C and 425 °C reveal two-stage cadmium diffusion profiles which may be indicative of multiple diffusion mechanisms. Each stage can be described by the standard solutions of Fick's second law. The slower cadmium diffusion in the first stage can be described by the Arrhenius equation D{sub 1} = 3 × 10{sup −4} exp (− 1.53 eV/k{sub B}T) cm{sup 2} s{sup −1}, possibly representing vacancy-meditated diffusion. The faster second-stage diffusion coefficients determined in these experiments matchmore » the previously reported cadmium diffusion Arrhenius equation of D{sub 2} = 4.8 × 10{sup −4} exp (−1.04 eV/k{sub B}T) cm{sup 2} s{sup −1}, suggesting an interstitial-based mechanism.« less

In Silico Estimation of Skin Concentration Following the Dermal Exposure to Chemicals.

PubMed

Hatanaka, Tomomi; Yoshida, Shun; Kadhum, Wesam R; Todo, Hiroaki; Sugibayashi, Kenji

2015-12-01

To develop an in silico method based on Fick's law of diffusion to estimate the skin concentration following dermal exposure to chemicals with a wide range of lipophilicity. Permeation experiments of various chemicals were performed through rat and porcine skin. Permeation parameters, namely, permeability coefficient and partition coefficient, were obtained by the fitting of data to two-layered and one-layered diffusion models for whole and stripped skin. The mean skin concentration of chemicals during steady-state permeation was calculated using the permeation parameters and compared with the observed values. All permeation profiles could be described by the diffusion models. The estimated skin concentrations of chemicals using permeation parameters were close to the observed levels and most data fell within the 95% confidence interval for complete prediction. The permeability coefficient and partition coefficient for stripped skin were almost constant, being independent of the permeant's lipophilicity. Skin concentration following dermal exposure to various chemicals can be accurately estimated based on Fick's law of diffusion. This method should become a useful tool to assess the efficacy of topically applied drugs and cosmetic ingredients, as well as the risk of chemicals likely to cause skin disorders and diseases.

Evaluation of coastal zone color scanner diffuse attenuation coefficient algorithms for application to coastal waters

NASA Astrophysics Data System (ADS)

Mueller, James L.; Trees, Charles C.; Arnone, Robert A.

1990-09-01

The Coastal Zone Color Scannez (ZCS) and associated atmospheric and in-water algorithms have allowed synoptic analyses of regional and large scale variability of bio-optical properties [phytoplankton pigments and diffuse auenuation coefficient K(490)}. Austin and Petzold (1981) developed a robust in-water K(490) algorithm which related the diffuse attenuation coefficient at one optical depth [1/K(490)] to the ratio of the water-leaving radiances at 443 and 550 nm. Their regression analysis included diffuse attenuation coefficients K(490) up to 0.40 nm, but excluded data from estuarine areas, and other Case II waters, where the optical properties are not predominantly determined by phytoplankton. In these areas, errors are induced in the retrieval of remote sensing K(490) by extremely low water-leaving radiance at 443 nm [Lw(443) as viewed at the sensor may only be 1 or 2 digital counts], and improved cury can be realized using algorithms based on wavelengths where Lw(λ) is larger. Using ocean optical profiles quired by the Visibility Laboratory, algorithms are developed to predict K(490) from ratios of water leaving radiances at 520 and 670, as well as 443 and 550 nm.

Semi-analytical study of the tokamak pedestal density profile in a single-null diverted plasma with puffing-recycling gas sources

NASA Astrophysics Data System (ADS)

Shi, Bingren

2010-10-01

The tokamak pedestal density structure is generally studied using a diffusion-dominant model. Recent investigations (Stacey and Groebner 2009 Phys. Plasmas 16 102504) from first principle based physics have shown a plausible existence of large inward convection in the pedestal region. The diffusion-convection equation with rapidly varying convection and diffusion coefficients in the near edge region and model puffing-recycling neutral particles is studied in this paper. A peculiar property of its solution for the existence of the large convection case is that the pedestal width of the density profile, qualitatively different from the diffusion-dominant case, depends mainly on the width of the inward convection and only weakly on the neutral penetration length and its injection position.

Interdiffusion and Intrinsic Diffusion in the Mg-Al System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brennan, Sarah; Bermudez, Katrina; Sohn, Yong Ho

2012-01-01

Solid-to-solid diffusion couples were assembled and annealed to examine the diffusion between pure Mg (99.96%) and Al (99.999%). Diffusion anneals were carried out at 300 , 350 , and 400 C for 720, 360, and 240 hours, respectively. Optical and scanning electron microscopes were utilized to identify the formation of the intermetallic phases, -Al12Mg17 and -Al3Mg2 and absence of the -phase in the diffusion couples. Thicknesses of the -Al12Mg17 and -Al3Mg2 phases were measured and the parabolic growth constants were calculated to determine the activation energies for the growth, 165 and 86 KJ/mole, respectively. Concentration profiles were determined with electronmore » microprobe analysis using pure elemental standards. Composition-dependent interdiffusion coefficients in Mg-solid solution, -Al12Mg17 and - Al3Mg2 and Al-solid solutions were calculated based on the Boltzmann-Matano analysis. Average effective interdiffusion coefficients for each phase were also calculated, and the magnitude was the highest for the -Al3Mg2 phase, followed by -Al12Mg17, Al-solid solution and Mg-solid solution. Intrinsic diffusion coefficients based on Huemann s analysis (e.g., marker plane) were determined for the ~38 at.% Mg in the -Al3Mg2 phase. Activation energies and the pre-exponential factors for the inter- and intrinsic diffusion coefficients were calculated for the temperature range examined. The -Al3Mg2 phase was found to have the lowest activation energies for growth and interdiffusion among all four phases studied. At the marker location in the -Al3Mg2 phase, the intrinsic diffusion of Al was found to be faster than that of Mg. Extrapolations of the impurity diffusion coefficients in the terminal solid solutions were made and compared to the available self- and impurity diffusion data from literature. Thermodynamic factor, tracer diffusion coefficients and atomic mobilities at the marker plane composition were approximated using available literature values of Mg activity in the -Al3Mg2 phase.« less

Effect of the magnetism of impurities on their diffusion in metals: Bulk diffusion of iron, cobalt, and rhodium in iridium single crystals

NASA Astrophysics Data System (ADS)

Klotsman, S. M.; Tatarinova, G. N.

2008-12-01

The coefficients and parameters of the temperature dependences of the coefficients of bulk diffusion of Fe, Co, Rh, and Au atomic probes (APs) in iridium single crystals (mono-Ir) have been determined from the diffusion profiles obtained using secondary-ion mass spectrometry of the diffusion zones. The enthalpies of activation of diffusion of Fe, Co, and Rh APs are considerably lower than the enthalpy of activation of selfdiffusion in mono-Ir. This is caused by the negative contributions of the intraatomic exchange energy and energy of relaxation of the environment of the d transition APs to the enthalpy of interaction of magnetically active APs with the vacancies in the iridium lattice. The interaction energy of partners in such complexes and the relationships between the magnetic moments of d transition APs in complexes with vacancies have been estimated. The Rh APs in complexes with vacancies in iridium possess stable magnetic moments.

BRDF profile of Tyvek and its implementation in the Geant4 simulation toolkit.

PubMed

Nozka, Libor; Pech, Miroslav; Hiklova, Helena; Mandat, Dusan; Hrabovsky, Miroslav; Schovanek, Petr; Palatka, Miroslav

2011-02-28

Diffuse and specular characteristics of the Tyvek 1025-BL material are reported with respect to their implementation in the Geant4 Monte Carlo simulation toolkit. This toolkit incorporates the UNIFIED model. Coefficients defined by the UNIFIED model were calculated from the bidirectional reflectance distribution function (BRDF) profiles measured with a scatterometer for several angles of incidence. Results were amended with profile measurements made by a profilometer.

Phosphorus out-diffusion in laser molten silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Köhler, J. R.; Eisele, S. J.

2015-04-14

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 ionmore » 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)].« less

Self-diffusion of Si and O in diopside-anorthite melt at high pressures

NASA Astrophysics Data System (ADS)

Tinker, David; Lesher, Charles E.; Hutcheon, Ian D.

2003-01-01

Self-diffusion coefficients for Si and O in Di 58An 42 liquid were measured from 1 to 4 GPa and temperatures from 1510 to 1764°C. Glass starting powders enriched in 18O and 28Si were mated to isotopically normal glass powders to form simple diffusion couples, and self-diffusion experiments were conducted in the piston cylinder device (1 and 2 GPa) and in the multianvil apparatus (3.5 and 4 GPa). Profiles of 18O/ 16O and 29,30Si/ 28Si were measured using secondary ion mass spectrometry. Self-diffusion coefficients for O (D(O)) are slightly greater than self-diffusion coefficients for Si (D(Si)) and are often the same within error. For example, D(O) = 4.20 ± 0.42 × 10 -11 m 2/s and D(Si) = 3.65 ± 0.37 × 10 -11 m 2/s at 1 GPa and 1662°C. Activation energies for self-diffusion are 215 ± 13 kJ/mol for O and 227 ± 13 kJ/mol for Si. Activation volumes for self-diffusion are -2.1 ± 0.4 cm 3/mol and -2.3 ± 0.4 cm 3/mol for O and Si, respectively. The similar self-diffusion coefficients for Si and O, similar activation energies, and small, negative activation volumes are consistent with Si and O transport by a cooperative diffusion mechanism, most likely involving the formation and disassociation of a high-coordinated intermediate species. The small absolute magnitudes of the activation volumes imply that Di 58An 42 liquid is close to a transition from negative to positive activation volume, and Adam-Gibbs theory suggests that this transition is linked to the existence of a critical fraction (˜0.6) of bridging oxygen.

Diffusion of volatile organics through porous snow: impact of surface adsorption and grain boundaries

NASA Astrophysics Data System (ADS)

Bartels-Rausch, T.; Wren, S. N.; Schreiber, S.; Riche, F.; Schneebeli, M.; Ammann, M.

2013-07-01

Release of trace gases from surface snow on earth drives atmospheric chemistry, especially in the polar regions. The gas-phase diffusion of methanol and of acetone through the interstitial air of snow was investigated in a well-controlled laboratory study in the temperature range of 223 to 263 K. The aim of this study was to evaluate how the structure of the snowpack, the interaction of the trace gases with the snow surface, and the grain boundaries influence the diffusion on timescales up to 1 h. The diffusive loss of these two volatile organics into packed snow samples was measured using a chemical ionization mass spectrometer. The structure of the snow was analysed by means of X-ray-computed micro-tomography. The observed diffusion profiles could be well described based on gas-phase diffusion and the known structure of the snow sample at temperatures ≥ 253 K. At colder temperatures, surface interactions start to dominate the diffusive transport. Parameterizing these interactions in terms of adsorption to the solid ice surface, i.e. using temperature-dependent air-ice partitioning coefficients, better described the observed diffusion profiles than the use of air-liquid partitioning coefficients. No changes in the diffusive fluxes were observed by increasing the number of grain boundaries in the snow sample by a factor of 7, indicating that for these volatile organic trace gases, uptake into grain boundaries does not play a role on the timescale of diffusion through porous surface snow. For this, a snow sample with an artificially high amount of ice grains was produced and the grain boundary surface measured using thin sections. In conclusion, we have shown that the diffusivity can be predicted when the structure of the snowpack and the partitioning of the trace gas to solid ice is known.

Diffusion of volatile organics through porous snow: impact of surface adsorption and grain boundaries

NASA Astrophysics Data System (ADS)

Bartels-Rausch, T.; Wren, S. N.; Schreiber, S.; Riche, F.; Schneebeli, M.; Ammann, M.

2013-03-01

Release of trace gases from surface snow on Earth drives atmospheric chemistry, especially in the polar regions. The gas-phase diffusion of methanol and of acetone through the interstitial air of snow was investigated in a well-controlled laboratory study in the temperature range of 223 to 263 K. The aim of this study was to evaluate how the structure of the snowpack, the interaction of the trace gases with the snow surface, and the grain boundaries influence the diffusion on timescales up to 1 h. The diffusive loss of these two volatile organics into packed snow samples was measured using a chemical ionization mass spectrometer. The structure of the snow was analyzed by means of X-ray computed micro-tomography. The observed diffusion profiles could be well described based on gas-phase diffusion and the known structure of the snow sample at temperatures ≥ 253 K. At colder temperatures surface interactions start to dominate the diffusive transport. Parameterizing these interactions in terms of adsorption to the solid ice surface, i.e. using temperature dependent air-ice partitioning coefficients, better described the observed diffusion profiles than the use of air-liquid partitioning coefficients. No changes in the diffusive fluxes were observed by increasing the number of grain boundaries in the snow sample by a factor of 7, indicating that for these volatile organic trace gases, uptake into grain boundaries does not play a role on the timescale of diffusion through porous surface snow. In conclusion, we have shown that the diffusivity can be predicted when the structure of the snowpack and the partitioning of the trace gas to solid ice is known.

Modelling the reworking effects of bioturbation on the incorporation of radionuclides into the sediment column: implications for the fate of particle-reactive radionuclides in Irish Sea sediments.

PubMed

Cournane, S; León Vintró, L; Mitchell, P I

2010-11-01

A microcosm laboratory experiment was conducted to determine the impact of biological reworking by the ragworm Nereis diversicolor on the redistribution of particle-bound radionuclides deposited at the sediment-water interface. Over the course of the 40-day experiment, as much as 35% of a (137)Cs-labelled particulate tracer deposited on the sediment surface was redistributed to depths of up to 11 cm by the polychaete. Three different reworking models were employed to model the profiles and quantify the biodiffusion and biotransport coefficients: a gallery-diffuser model, a continuous sub-surface egestion model and a biodiffusion model. Although the biodiffusion coefficients obtained for each model were quite similar, the continuous sub-surface egestion model provided the best fit to the data. The average biodiffusion coefficient, at 1.8 +/- 0.9 cm(2) y(-1), is in good agreement with the values quoted by other workers on the bioturbation effects of this polychaete species. The corresponding value for the biotransport coefficient was found to be 0.9 +/- 0.4 cm y(-1). The effects of non-local mixing were incorporated in a model to describe the temporal evolution of measured (99)Tc and (60)Co radionuclide sediment profiles in the eastern Irish Sea, influenced by radioactive waste discharged from the Sellafield reprocessing plant. Reworking conditions in the sediment column were simulated by considering an upper mixed layer, an exponentially decreasing diffusion coefficient, and appropriate biotransport coefficients to account for non-local mixing. The diffusion coefficients calculated from the (99)Tc and (60)Co cores were in the range 2-14 cm(2) y(-1), which are consistent with the values found by other workers in the same marine area, while the biotransport coefficients were similar to those obtained for a variety of macrobenthic organisms in controlled laboratories and field studies.

Intermixing in Cu/Ni multilayers induced by cold rolling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Z.; Perepezko, J. H., E-mail: perepezk@engr.wisc.edu; Larson, D.

2015-04-28

Repeated cold rolling was performed on multilayers of Cu60/Ni40 and Cu40/Ni60 foil arrays to study the details of driven atomic scale interfacial mixing. With increasing deformation, there is a significant layer refinement down to the nm level that leads to the formation of a solid solution phase from the elemental end members. Intriguingly, the composition of the solid solution is revealed by an oscillation in the composition profile across the multilayers, which is different from the smoothly varying profile due to thermally activated diffusion. During the reaction, Cu mixed into Ni preferentially compared to Ni mixing into Cu, which ismore » also in contrast to the thermal diffusion behavior. This is confirmed by observations from X-ray diffraction, electron energy loss spectrum and atom probe tomography. The diffusion coefficient induced by cold rolling is estimated as 1.7 × 10{sup −17} m{sup 2}/s, which cannot be attributed to any thermal effect. The effective temperature due to the deformation induced mixing is estimated as 1093 K and an intrinsic diffusivity d{sub b}, which quantifies the tendency towards equilibrium in the absence of thermal diffusion, is estimated as 6.38 × 10{sup −18} m{sup 2}/s. The fraction of the solid solution phase formed is illustrated by examining the layer thickness distribution and is described by using an error function representation. The evolution of mixing in the solid solution phase is described by a simplified sinusoid model, in which the amplitude decays with increased deformation level. The promoted diffusion coefficient could be related to the effective temperature concept, but the establishment of an oscillation in the composition profile is a characteristic behavior that develops due to deformation.« less

Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments.

PubMed

Gautam, Siddharth; Le, Thu; Striolo, Alberto; Cole, David

2017-12-13

Molecular motion under confinement has important implications for a variety of applications including gas recovery and catalysis. Propane confined in mesoporous silica aerogel as studied using quasielastic neutron scattering (QENS) showed anomalous pressure dependence in its diffusion coefficient (J. Phys. Chem. C, 2015, 119, 18188). Molecular dynamics (MD) simulations are often employed to complement the information obtained from QENS experiments. Here, we report an MD simulation study to probe the anomalous pressure dependence of propane diffusion in silica aerogel. Comparison is attempted based on the self-diffusion coefficients and on the time scales of the decay of the simulated intermediate scattering functions. While the self-diffusion coefficients obtained from the simulated mean squared displacement profiles do not exhibit the anomalous pressure dependence observed in the experiments, the time scales of the decay of the intermediate scattering functions calculated from the simulation data match the corresponding quantities obtained in the QENS experiment and thus confirm the anomalous pressure dependence of the diffusion coefficient. The origin of the anomaly in pressure dependence lies in the presence of an adsorbed layer of propane molecules that seems to dominate the confined propane dynamics at low pressure, thereby lowering the diffusion coefficient. Further, time scales for rotational motion obtained from the simulations explain the absence of rotational contribution to the QENS spectra in the experiments. In particular, the rotational motion of the simulated propane molecules is found to exhibit large angular jumps at lower pressure. The present MD simulation work thus reveals important new insights into the origin of anomalous pressure dependence of propane diffusivity in silica mesopores and supplements the information obtained experimentally by QENS data.

Bio-Optical Properties of the Arabian Sea as Determined by In Situ and Sea WiFS Data

NASA Technical Reports Server (NTRS)

Trees, Charles C.

1997-01-01

The overall objective of this work was to characterize optical and fluorescence properties in the euphotic zone during two British Ocean Flux Study (BOFS) Arabian Sea cruises. This was later expanded in 1995 to include three U.S. JGOFS Arabian Sea Cruises. The region was to be divided into one or more "bio-optical provinces," within each of which a single set of regression models was to be developed to relate the vertical distribution of irradiance attenuation and normalized fluorescence (SF and NF) to remote sensing reflectance and diffuse attenuation coefficient. The working hypothesis was that over relatively large spatial and temporal scales, the vertical profiles of bio-optical properties were predictable. The specific technical objectives were: (1) To characterize the vertical distribution of the inherent and apparent optical properties by measuring downwelling and upwelling irradiances, upwelling radiances, scalar irradiance of PAR, and beam transmissions at each station - from these data, spectral diffuse attenuation coefficients, irradiance reflectances, remote sensing reflectances, surface-leaving radiances and beam attenuation coefficients were determined; (2) To characterize the spectral absorption of total particulate, detrital, and dissolved organic material at each station from discrete water samples; (3) To describe the vertical distribution of photoadaptive properties in the water column by measuring profiles of stimulated (SF) and natural (NF) fluorescence and examining relationships between SF and NF as a function of diffuse optical depth, pigment biomass and primary productivity; and (4) To establish locally derived, in-water algorithms relating remote sensing reflectance spectra to diffuse attenuation coefficients, phytoplankton pigment concentrations and primary productivity, through intercomparisons with in situ measurements, for application to SeaWiFS data.

Oblique incidence reflectometry: optical models and measurements using a side-viewing gradient index lens-based endoscopic imaging system

NASA Astrophysics Data System (ADS)

Wall, R. Andrew; Barton, Jennifer K.

2014-06-01

A side-viewing, 2.3-mm diameter oblique incidence reflectometry endoscope has been designed to obtain optical property measurements of turbid samples. Light from a single-mode fiber is relayed obliquely onto the tissue with a gradient index lens-based distal optics assembly and the resulting diffuse reflectance profile is imaged and collected with a 30,000 element, 0.72 mm clear aperture fiber bundle. Sampling the diffuse reflectance in two-dimensions allows for fitting of the reflected intensity profile to a well-known theoretical model, permitting the extraction of both absorption and reduced scattering coefficients of the tissue sample. Models and measurements of the endoscopic imaging system are presented in tissue phantoms and in vivo mouse colon, verifying the endoscope's capabilities to accurately measure effective attenuation coefficient and differentiate diseased from normal colon.

MODELING AND ANALYSIS OF FISSION PRODUCT TRANSPORT IN THE AGR-3/4 EXPERIMENT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humrickhouse, Paul W.; Collin, Blaise P.; Hawkes, Grant L.

In this work we describe the ongoing modeling and analysis efforts in support of the AGR-3/4 experiment. AGR-3/4 is intended to provide data to assess fission product retention and transport (e.g., diffusion coefficients) in fuel matrix and graphite materials. We describe a set of pre-test predictions that incorporate the results of detailed thermal and fission product release models into a coupled 1D radial diffusion model of the experiment, using diffusion coefficients reported in the literature for Ag, Cs, and Sr. We make some comparisons of the predicted Cs profiles to preliminary measured data for Cs and find these to bemore » reasonable, in most cases within an order of magnitude. Our ultimate objective is to refine the diffusion coefficients using AGR-3/4 data, so we identify an analytical method for doing so and demonstrate its efficacy via a series of numerical experiments using the model predictions. Finally, we discuss development of a post-irradiation examination plan informed by the modeling effort and simulate some of the heating tests that are tentatively planned.« less

Characterization of cesium diffusion behavior into granite matrix using Rutherford backscattering spectrometry

NASA Astrophysics Data System (ADS)

Tsai, Shih-Chin; Lee, Chuan-Pin; Tsai, Tsuey-Lin; Yu, Yueh-Chung

2017-10-01

The characterization of radionuclide diffusion behavior is necessary for performance assessment of granite as a geological barrier for high-level radioactive waste disposal. Rutherford backscattering spectrometry (RBS), a novel nuclear ion-beam technique, was selected in this study because it is suitable for analyzing the concentration gradients of heavy elements in a well-defined matrix and allows measuring diffusion coefficients on a micrometer scale. In this study Cs was selected to represent Cs-135 (a key radionuclide in high-level waste) diffusion in granite. The Cs energy spectrum and concentration deep profile were analyzed and the diffusion coefficient of Cs in granite for three different locations were determined, which were 2.06 × 10-19m2 s-1, 3.58 × 10-19m2 s-1, and 7.19 × 10-19m2 s-1-19m2 s-19m2 s-1, respectively, which were of a similiar order of magnitude. Results from other studies are also compared and discussed in this paper.

Oxygen diffusion in alpha-Al2O3. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Cawley, J. D.; Halloran, J. W.; Cooper, A. R.

1984-01-01

Oxygen self diffusion coefficients were determined in single crystal alpha-Al2O3 using the gas exchange technique. The samples were semi-infinite slabs cut from five different boules with varying background impurities. The diffusion direction was parallel to the c-axis. The tracer profiles were determined by two techniques, single spectrum proton activation and secondary ion mass spectrometry. The SIMS proved to be a more useful tool. The determined diffusion coefficients, which were insensitive to impurity levels and oxygen partial pressure, could be described by D = .00151 exp (-572kJ/RT) sq m/s. The insensitivities are discussed in terms of point defect clustering. Two independent models are consistent with the findings, the first considers the clusters as immobile point defect traps which buffer changes in the defect chemistry. The second considers clusters to be mobile and oxygen diffusion to be intrinsic behavior, the mechanism for oxygen transport involving neutral clusters of Schottky quintuplets.

Uncertainty for calculating transport on Titan: A probabilistic description of bimolecular diffusion parameters

NASA Astrophysics Data System (ADS)

Plessis, S.; McDougall, D.; Mandt, K.; Greathouse, T.; Luspay-Kuti, A.

2015-11-01

Bimolecular diffusion coefficients are important parameters used by atmospheric models to calculate altitude profiles of minor constituents in an atmosphere. Unfortunately, laboratory measurements of these coefficients were never conducted at temperature conditions relevant to the atmosphere of Titan. Here we conduct a detailed uncertainty analysis of the bimolecular diffusion coefficient parameters as applied to Titan's upper atmosphere to provide a better understanding of the impact of uncertainty for this parameter on models. Because temperature and pressure conditions are much lower than the laboratory conditions in which bimolecular diffusion parameters were measured, we apply a Bayesian framework, a problem-agnostic framework, to determine parameter estimates and associated uncertainties. We solve the Bayesian calibration problem using the open-source QUESO library which also performs a propagation of uncertainties in the calibrated parameters to temperature and pressure conditions observed in Titan's upper atmosphere. Our results show that, after propagating uncertainty through the Massman model, the uncertainty in molecular diffusion is highly correlated to temperature and we observe no noticeable correlation with pressure. We propagate the calibrated molecular diffusion estimate and associated uncertainty to obtain an estimate with uncertainty due to bimolecular diffusion for the methane molar fraction as a function of altitude. Results show that the uncertainty in methane abundance due to molecular diffusion is in general small compared to eddy diffusion and the chemical kinetics description. However, methane abundance is most sensitive to uncertainty in molecular diffusion above 1200 km where the errors are nontrivial and could have important implications for scientific research based on diffusion models in this altitude range.

Overview of SIMS-Based Experimental Studies of Tracer Diffusion in Solids and Application to Mg Self-Diffusion

DOE PAGES

Kulkarni, Nagraj S.; Bruce Warmack, Robert J.; Radhakrishnan, Bala; ...

2014-09-23

Tracer diffusivities provide the most fundamental information on diffusion in materials and are the foundation of robust diffusion databases. Compared to traditional radiotracer techniques that utilize radioactive isotopes, the secondary ion mass spectrometry (SIMS) based thin-film technique for tracer diffusion is based on the use of enriched stable isotopes that can be accurately profiled using SIMS. Experimental procedures & techniques that are utilized for the measurement of tracer diffusion coefficients are presented for pure magnesium, which presents some unique challenges due to the ease of oxidation. The development of a modified Shewmon-Rhines diffusion capsule for annealing Mg and an ultra-highmore » vacuum (UHV) system for sputter deposition of Mg isotopes are discussed. Optimized conditions for accurate SIMS depth profiling in polycrystalline Mg are provided. An automated procedure for the correction of heat-up and cool-down times during tracer diffusion annealing is discussed. The non-linear fitting of a SIMS depth profile data using the thin film Gaussian solution to obtain the tracer diffusivity along with the background tracer concentration and tracer film thickness is discussed. An Arrhenius fit of the Mg self-diffusion data obtained using the low-temperature SIMS measurements from this study and the high-temperature radiotracer measurements of Shewmon and Rhines (1954) was found to be a good representation of both types of diffusion data that cover a broad range of temperatures between 250 - 627° C (523 900 K).« less

Interdiffusion and reaction between U and Zr

NASA Astrophysics Data System (ADS)

Park, Y.; Newell, R.; Mehta, A.; Keiser, D. D.; Sohn, Y. H.

2018-04-01

The microstructural development and diffusion kinetics were examined for the binary U vs. Zr system using solid-to-solid diffusion couples, U vs. Zr, annealed at 580 °C for 960 h, 650 °C for 480 h, 680 °C for 240 h, and 710 °C for 96 h. Scanning and transmission electron microscopies with X-ray energy dispersive spectroscopy were employed for detailed microstructural and compositional analyses. Interdiffusion and reaction in U vs. Zr diffusion couples primarily produced: δ-UZr2 solid solution (hP3) and α‧-U at 580 °C; and (γU,βZr) solid solution (cI2) and α‧-U at 650°, 680° and 710 °C. The α‧-phase was confirmed as a reduced variant of the α-U orthorhombic structure with lattice parameters, a × b × c = 2.65 × 5.40 × 4.75 (Å) with a negligible solubility for Zr at room temperature. Concentration profiles were examined to determine interdiffusion coefficients, integrated interdiffusion coefficients, and intrinsic diffusion coefficients using Boltzmann-Matano, Wagner, and Heumann analyses, respectively. Composition-dependence of interdiffusion coefficients were documented for α-U, δ-UZr2 (at 580 °C) and (γU,βZr) solid solution (at 650°, 680° and 710 °C). U was determined to intrinsically diffuse faster than Zr, approximately by an order of magnitude, in the δ-UZr2 at 580 °C, and (γU,βZr) phases at 650°, 680° and 710 °C. Based on Darken's approach, thermodynamic data available in literature were coupled to estimate the tracer diffusion coefficients and atomic mobilities of U and Zr.

A Semi-Analytical Model for Dispersion Modelling Studies in the Atmospheric Boundary Layer

NASA Astrophysics Data System (ADS)

Gupta, A.; Sharan, M.

2017-12-01

The severe impact of harmful air pollutants has always been a cause of concern for a wide variety of air quality analysis. The analytical models based on the solution of the advection-diffusion equation have been the first and remain the convenient way for modeling air pollutant dispersion as it is easy to handle the dispersion parameters and related physics in it. A mathematical model describing the crosswind integrated concentration is presented. The analytical solution to the resulting advection-diffusion equation is limited to a constant and simple profiles of eddy diffusivity and wind speed. In practice, the wind speed depends on the vertical height above the ground and eddy diffusivity profiles on the downwind distance from the source as well as the vertical height. In the present model, a method of eigen-function expansion is used to solve the resulting partial differential equation with the appropriate boundary conditions. This leads to a system of first order ordinary differential equations with a coefficient matrix depending on the downwind distance. The solution of this system, in general, can be expressed in terms of Peano-baker series which is not easy to compute, particularly when the coefficient matrix becomes non-commutative (Martin et al., 1967). An approach based on Taylor's series expansion is introduced to find the numerical solution of first order system. The method is applied to various profiles of wind speed and eddy diffusivities. The solution computed from the proposed methodology is found to be efficient and accurate in comparison to those available in the literature. The performance of the model is evaluated with the diffusion datasets from Copenhagen (Gryning et al., 1987) and Hanford (Doran et al., 1985). In addition, the proposed method is used to deduce three dimensional concentrations by considering the Gaussian distribution in crosswind direction, which is also evaluated with diffusion data corresponding to a continuous point source.

Fabrication of Graded Porous and Skin-Core Structure RDX-Based Propellants via Supercritical CO2 Concentration Profile

NASA Astrophysics Data System (ADS)

Yang, Weitao; Li, Yuxiang; Ying, Sanjiu

2015-04-01

A fabrication process to produce graded porous and skin-core structure propellants via supercritical CO2 concentration profile is reported in this article. It utilizes a partial gas saturation technique to obtain nonequilibrium gas concentration profiles in propellants. Once foamed, the propellant obtains a graded porous or skin-pore structure. This fabrication method was studied with RDX(Hexogen)-based propellant under an SC-CO2 saturation condition. The principle was analyzed and the one-dimensional diffusion model was employed to estimate the gas diffusion coefficient and to predict the gas concentration profiles inside the propellant. Scanning electron microscopy images were used to analyze the effects of partial saturation on the inner structure. The results also suggested that the sorption time and desorption time played an important role in gas profile generation and controlled the inner structure of propellants.

Diffusion of water-soluble sorptive drugs in HEMA/MAA hydrogels.

PubMed

Liu, D E; Dursch, T J; Taylor, N O; Chan, S Y; Bregante, D T; Radke, C J

2016-10-10

We measure and, for the first time, theoretically predict four prototypical aqueous-drug diffusion coefficients in five soft-contact-lens material hydrogels where solute-specific adsorption is pronounced. Two-photon fluorescence confocal microscopy and UV/Vis-absorption spectrophotometry assess transient solute concentration profiles and concentration histories, respectively. Diffusion coefficients are obtained for acetazolamide, riboflavin, sodium fluorescein, and theophylline in 2-hydroxyethyl methacrylate/methacrylic acid (HEMA/MAA) copolymer hydrogels as functions of composition, equilibrium water content (30-90%), and aqueous pH (2 and 7.4). At pH2, MAA chains are nonionic, whereas at pH7.4, MAA chains are anionic (pKa≈5.2). All studied prototypical drugs specifically interact with HEMA and nonionic MAA (at pH2) moieties. Conversely, none of the prototypical drugs adsorb specifically to anionic MAA (at pH7.4) chains. As expected, diffusivities of adsorbing solutes are significantly diminished by specific interactions with hydrogel strands. Despite similar solute size, relative diffusion coefficients in the hydrogels span several orders of magnitude because of varying degrees of solute interactions with hydrogel-polymer chains. To provide a theoretical framework for the new diffusion data, we apply an effective-medium model extended for solute-specific interactions with hydrogel copolymer strands. Sorptive-diffusion kinetics is successfully described by local equilibrium and Henry's law. All necessary parameters are determined independently. Predicted diffusivities are in good agreement with experiment. Copyright © 2016 Elsevier B.V. All rights reserved.

Controlled drug release from hydrogels for contact lenses: Drug partitioning and diffusion.

PubMed

Pimenta, A F R; Ascenso, J; Fernandes, J C S; Colaço, R; Serro, A P; Saramago, B

2016-12-30

Optimization of drug delivery from drug loaded contact lenses assumes understanding the drug transport mechanisms through hydrogels which relies on the knowledge of drug partition and diffusion coefficients. We chose, as model systems, two materials used in contact lens, a poly-hydroxyethylmethacrylate (pHEMA) based hydrogel and a silicone based hydrogel, and three drugs with different sizes and charges: chlorhexidine, levofloxacin and diclofenac. Equilibrium partition coefficients were determined at different ionic strength and pH, using water (pH 5.6) and PBS (pH 7.4). The measured partition coefficients were related with the polymer volume fraction in the hydrogel, through the introduction of an enhancement factor following the approach developed by the group of C. J. Radke (Kotsmar et al., 2012; Liu et al., 2013). This factor may be decomposed in the product of three other factors E HS , E el and E ad which account for, respectively, hard-sphere size exclusion, electrostatic interactions, and specific solute adsorption. While E HS and E el are close to 1, E ad >1 in all cases suggesting strong specific interactions between the drugs and the hydrogels. Adsorption was maximal for chlorhexidine on the silicone based hydrogel, in water, due to strong hydrogen bonding. The effective diffusion coefficients, D e , were determined from the drug release profiles. Estimations of diffusion coefficients of the non-adsorbed solutes D=D e ×E ad allowed comparison with theories for solute diffusion in the absence of specific interaction with the polymeric membrane. Copyright © 2016 Elsevier B.V. All rights reserved.

Na/K-interdiffusion in alkali feldspar: new data on diffusion anisotropy and composition dependence

NASA Astrophysics Data System (ADS)

Schaeffer, Anne-Kathrin; Petrishcheva, Elena; Habler, Gerlinde; Abart, Rainer; Rhede, Dieter

2013-04-01

Exchange experiments between gem-quality alkali feldspar with an initial XOr of 0.85 or 0.72 and Na/K-salt melts have been conducted at temperatures between 800° and 1000° C. The crystals were prepared as crystallographically oriented plates, the polished surfaces corresponding to the (010) or (001) plane of the feldspar. The composition of the melts was varied systematically to induce a controlled shift of the feldspar towards more Na-rich or K-rich compositions (XOr 0.5 to 1). A molar excess of cations by a factor of 40 in the melt ensured constant concentration boundary conditions for cation exchange. Different geometries of diffusion profiles can be observed depending on the direction of the composition shift. For a shift towards more K-rich compositions the diffusion profile exhibits two plateaus corresponding to an exchanged rim in equilibrium with the melt and a completely unexchanged core, respectively. Between these plateaus an exchange front develops with an inflection point that progresses into the crystal with t1-2. The width of this diffusion front varies greatly with the extent of chemical shift and crystallographic direction. The narrowest profiles are always found in the direction normal to (010), i.e. b, marking the slowest direction of interdiffusion. A shift towards more Na-rich composition leads to the development of a crack system due to the composition strain associated with the substitution of the larger K+ion with the smaller Na+ion. The exchange front developing in this case lacks the inflection point observed for shifts towards more K-rich compositions. The observed geometry of the diffusion fronts can be explained by a composition dependence of the interdiffusion coefficient. We used the Boltzmann transformation to calculate the interdiffusion coefficient in dependence of composition from our data in a range between XOr 0.5 and 1 for profiles normal to both (010) and (001) and for different temperatures. As indicated by the different widths of the front a marked anisotropy in interdiffusion is apparent; it is about 10 times faster perpendicular to (001) than normal to (010). This is in good accordance with results of earlier studies. However, the composition dependence deviates from what is expected from theoretical calculations using the Manning relation for interdiffusion. For profiles normal to (001) the interdiffusion coefficient is nearly constant at 0.3 x 10-15m2s-1over the composition range XOr 0.50 to 0.95 and then rises steeply to values of 2.5 x 10-15m2s-1. Normal to (010) the interdiffusion coefficient is nearly constant at 0.03 x 10-15m2s-1over the composition range XOr 0.50 to 0.97 before, too, rising steeply at higher XOr. Interdiffusion coefficients calculated by Christoffersen et al. (1983) for this composition range also showed this rise but much less localized and steep. The activation energy also shows an anisotropy and slight composition dependence. Normal to (001) it is about 340 kJ/mole while it is 250 kJ/mole normal to (010). In the range between XOr0.94 to 1 it shows a slight rise by about 20 kJ/mole for both directions. ___ References Christoffersen et al. (1983): Interdiffusion of K and Na in alkali feldspar: diffusion couple experiments, -American Mineralogist, Vol. 68, pp. 1126-1133

Diffusion profiling of tumor volumes using a histogram approach can predict proliferation and further microarchitectural features in medulloblastoma.

PubMed

Schob, Stefan; Beeskow, Anne; Dieckow, Julia; Meyer, Hans-Jonas; Krause, Matthias; Frydrychowicz, Clara; Hirsch, Franz-Wolfgang; Surov, Alexey

2018-05-31

Medulloblastomas are the most common central nervous system tumors in childhood. Treatment and prognosis strongly depend on histology and transcriptomic profiling. However, the proliferative potential also has prognostical value. Our study aimed to investigate correlations between histogram profiling of diffusion-weighted images and further microarchitectural features. Seven patients (age median 14.6 years, minimum 2 years, maximum 20 years; 5 male, 2 female) were included in this retrospective study. Using a Matlab-based analysis tool, histogram analysis of whole apparent diffusion coefficient (ADC) volumes was performed. ADC entropy revealed a strong inverse correlation with the expression of the proliferation marker Ki67 (r = - 0.962, p = 0.009) and with total nuclear area (r = - 0.888, p = 0.044). Furthermore, ADC percentiles, most of all ADCp90, showed significant correlations with Ki67 expression (r = 0.902, p = 0.036). Diffusion histogram profiling of medulloblastomas provides valuable in vivo information which potentially can be used for risk stratification and prognostication. First of all, entropy revealed to be the most promising imaging biomarker. However, further studies are warranted.

A method of online quantitative interpretation of diffuse reflection profiles of biological tissues

NASA Astrophysics Data System (ADS)

Lisenko, S. A.; Kugeiko, M. M.

2013-02-01

We have developed a method of combined interpretation of spectral and spatial characteristics of diffuse reflection of biological tissues, which makes it possible to determine biophysical parameters of the tissue with a high accuracy in real time under conditions of their general variability. Using the Monte Carlo method, we have modeled a statistical ensemble of profiles of diffuse reflection coefficients of skin, which corresponds to a wave variation of its biophysical parameters. On its basis, we have estimated the retrieval accuracy of biophysical parameters using the developed method and investigated the stability of the method to errors of optical measurements. We have showed that it is possible to determine online the concentrations of melanin, hemoglobin, bilirubin, oxygen saturation of blood, and structural parameters of skin from measurements of its diffuse reflection in the spectral range 450-800 nm at three distances between the radiation source and detector.

Interdiffusion between the L1(2) trialuminides Al66Ti25Mn9 and Al67Ti25Cr8

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Whittenberger, J. D.

1992-01-01

Concentration-distance profiles obtained from Al66Ti25Mn9/Al67Ti25Cr8 diffusion couples are used to determine the interdiffusion coeffients in the temperature range 1373-1073 K. The couples are treated as pseudobinaries, and the diffusion coefficients are determined using the Matano approach. The results are then used to compute the activation energies for diffusion, and a comparison is made with some existing data for the activation energy for creep of Al22Ti8Fe3.

Establishing the diffuse correlation spectroscopy signal relationship with blood flow.

PubMed

Boas, David A; Sakadžić, Sava; Selb, Juliette; Farzam, Parisa; Franceschini, Maria Angela; Carp, Stefan A

2016-07-01

Diffuse correlation spectroscopy (DCS) measurements of blood flow rely on the sensitivity of the temporal autocorrelation function of diffusively scattered light to red blood cell (RBC) mean square displacement (MSD). For RBCs flowing with convective velocity [Formula: see text], the autocorrelation is expected to decay exponentially with [Formula: see text], where [Formula: see text] is the delay time. RBCs also experience shear-induced diffusion with a diffusion coefficient [Formula: see text] and an MSD of [Formula: see text]. Surprisingly, experimental data primarily reflect diffusive behavior. To provide quantitative estimates of the relative contributions of convective and diffusive movements, we performed Monte Carlo simulations of light scattering through tissue of varying vessel densities. We assumed laminar vessel flow profiles and accounted for shear-induced diffusion effects. In agreement with experimental data, we found that diffusive motion dominates the correlation decay for typical DCS measurement parameters. Furthermore, our model offers a quantitative relationship between the RBC diffusion coefficient and absolute tissue blood flow. We thus offer, for the first time, theoretical support for the empirically accepted ability of the DCS blood flow index ([Formula: see text]) to quantify tissue perfusion. We find [Formula: see text] to be linearly proportional to blood flow, but with a proportionality modulated by the hemoglobin concentration and the average blood vessel diameter.

Transport properties of interacting magnetic islands in tokamak plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gianakon, T.A.; Callen, J.D.; Hegna, C.C.

1993-10-01

This paper explores the equilibrium and transient transport properties of a mixed magnetic topology model for tokamak equilibria. The magnetic topology is composed of a discrete set of mostly non-overlapping magnetic islands centered on the low-order rational surfaces. Transport across the island regions is fast due to parallel transport along the stochastic magnetic field lines about the separatrix of each island. Transport between island regions is assumed to be slow due to a low residual cross-field transport. In equilibrium, such a model leads to: a nonlinear dependence of the heat flux on the pressure gradient; a power balance diffusion coefficientmore » which increases from core to edge; and profile resiliency. Transiently, such a model also exhibits a heat pulse diffusion coefficient larger than the power balance diffusion coefficient.« less

In situ study of mass transfer in aqueous solutions under high pressures via Raman spectroscopy: A new method for the determination of diffusion coefficients of methane in water near hydrate formation conditions

USGS Publications Warehouse

Lu, W.J.; Chou, I.-Ming; Burruss, R.C.; Yang, M.Z.

2006-01-01

A new method was developed for in situ study of the diffusive transfer of methane in aqueous solution under high pressures near hydrate formation conditions within an optical capillary cell. Time-dependent Raman spectra of the solution at several different spots along the one-dimensional diffusion path were collected and thus the varying composition profile of the solution was monitored. Diffusion coefficients were estimated by the least squares method based on the variations in methane concentration data in space and time in the cell. The measured diffusion coefficients of methane in water at the liquid (L)-vapor (V) stable region and L-V metastable region are close to previously reported values determined at lower pressure and similar temperature. This in situ monitoring method was demonstrated to be suitable for the study of mass transfer in aqueous solution under high pressure and at various temperature conditions and will be applied to the study of nucleation and dissolution kinetics of methane hydrate in a hydrate-water system where the interaction of methane and water would be more complicated than that presented here for the L-V metastable condition. ?? 2006 Society for Applied Spectroscopy.

Spatially dependent diffusion coefficient as a model for pH sensitive microgel particles in microchannels

PubMed Central

Pieprzyk, S.; Heyes, D. M.; Brańka, A. C.

2016-01-01

Solute transport and intermixing in microfluidic devices is strongly dependent on diffusional processes. Brownian Dynamics simulations of pressure-driven flow of model microgel particles in microchannels have been carried out to explore these processes and the factors that influence them. The effects of a pH-field that induces a spatial dependence of particle size and consequently the self-diffusion coefficient and system thermodynamic state were focused on. Simulations were carried out in 1D to represent some of the cross flow dependencies, and in 2D and 3D to include the effects of flow and particle concentration, with typical stripe-like diffusion coefficient spatial variations. In 1D, the mean square displacement and particle displacement probability distribution function agreed well with an analytically solvable model consisting of infinitely repulsive walls and a discontinuous pH-profile in the middle of the channel. Skew category Brownian motion and non-Gaussian dynamics were observed, which follows from correlations of step lengths in the system, and can be considered to be an example of so-called “diffusing diffusivity.” In Poiseuille flow simulations, the particles accumulated in regions of larger diffusivity and the largest particle concentration throughput was found when this region was in the middle of the channel. The trends in the calculated cross-channel diffusional behavior were found to be very similar in 2D and 3D. PMID:27795750

Enhanced Scattering of Diffuse Ions on Front of the Earth's Quasi-Parallel Bow Shock: a Case Study

NASA Astrophysics Data System (ADS)

Kis, A.; Matsukiyo, S.; Otsuka, F.; Hada, T.; Lemperger, I.; Dandouras, I. S.; Barta, V.; Facsko, G. I.

2017-12-01

In the analysis we present a case study of three energetic upstream ion events at the Earth's quasi-parallel bow shock based on multi-spacecraft data recorded by Cluster. The CIS-HIA instrument onboard Cluster provides partial energetic ion densities in 4 energy channels between 10 and 32 keV.The difference of the partial ion densities recorded by the individual spacecraft at various distances from the bow shock surface makes possible the determination of the spatial gradient of energetic ions.Using the gradient values we determined the spatial profile of the energetic ion partial densities as a function of distance from the bow shock and we calculated the e-folding distance and the diffusion coefficient for each event and each ion energy range. Results show that in two cases the scattering of diffuse ions takes place in a normal way, as "by the book", and the e-folding distance and diffusion coefficient values are comparable with previous results. On the other hand, in the third case the e-folding distance and the diffusion coefficient values are significantly lower, which suggests that in this case the scattering process -and therefore the diffusive shock acceleration (DSA) mechanism also- is much more efficient. Our analysis provides an explanation for this "enhanced" scattering process recorded in the third case.

Whole Tumor Histogram-profiling of Diffusion-Weighted Magnetic Resonance Images Reflects Tumorbiological Features of Primary Central Nervous System Lymphoma.

PubMed

Schob, Stefan; Münch, Benno; Dieckow, Julia; Quäschling, Ulf; Hoffmann, Karl-Titus; Richter, Cindy; Garnov, Nikita; Frydrychowicz, Clara; Krause, Matthias; Meyer, Hans-Jonas; Surov, Alexey

2018-04-01

Diffusion weighted imaging (DWI) quantifies motion of hydrogen nuclei in biological tissues and hereby has been used to assess the underlying tissue microarchitecture. Histogram-profiling of DWI provides more detailed information on diffusion characteristics of a lesion than the standardly calculated values of the apparent diffusion coefficient (ADC)-minimum, mean and maximum. Hence, the aim of our study was to investigate, which parameters of histogram-profiling of DWI in primary central nervous system lymphoma can be used to specifically predict features like cellular density, chromatin content and proliferative activity. Pre-treatment ADC maps of 21 PCNSL patients (8 female, 13 male, 28-89 years) from a 1.5T system were used for Matlab-based histogram profiling. Results of histopathology (H&E staining) and immunohistochemistry (Ki-67 expression) were quantified. Correlations between histogram-profiling parameters and neuropathologic examination were calculated using SPSS 23.0. The lower percentiles (p10 and p25) showed significant correlations with structural parameters of the neuropathologic examination (cellular density, chromatin content). The highest percentile, p90, correlated significantly with Ki-67 expression, resembling proliferative activity. Kurtosis of the ADC histogram correlated significantly with cellular density. Histogram-profiling of DWI in PCNSL provides a comprehensible set of parameters, which reflect distinct tumor-architectural and tumor-biological features, and hence, are promising biomarkers for treatment response and prognosis. Copyright © 2018. Published by Elsevier Inc.

Ge p-channel tunneling FETs with steep phosphorus profile source junctions

NASA Astrophysics Data System (ADS)

Takaguchi, Ryotaro; Matsumura, Ryo; Katoh, Takumi; Takenaka, Mitsuru; Takagi, Shinichi

2018-04-01

The solid-phase diffusion processes of three n-type dopants, i.e., phosphorus (P), arsenic (As), and antimony (Sb), from spin-on-glass (SOG) into Ge are compared. We show that P diffusion can realize both the highest impurity concentration (˜7 × 1019 cm-3) and the steepest impurity profile (˜10 nm/dec) among the cases of the three n-type dopants because the diffusion coefficient is strongly dependent on the dopant concentration. As a result, we can conclude that P is the most suitable dopant for the source formation of Ge p-channel TFETs. Using this P diffusion, we fabricate Ge p-channel TFETs with high-P-concentration and steep-P-profile source junctions and demonstrate their operation. A high ON current of ˜1.7 µA/µm is obtained at room temperature. However, the subthreshold swing and ON current/OFF current ratio are degraded by any generation-recombination-related current component. At 150 K, SSmin of ˜108 mV/dec and ON/OFF ratio of ˜3.5 × 105 are obtained.

Substitutional and Interstitial Diffusion in alpha2-Ti3Al(O)

NASA Technical Reports Server (NTRS)

Copland, Evan; Young, David J.; Gleeson, Brian; Jacobson, Nathan

2007-01-01

The reaction between Al2O3 and alpha2-Ti3Al was studied with a series of Al2O3/alpha2-Ti3Al multiphase diffusion couples annealed at 900, 1000 and 1100 C. The diffusion-paths were found to strongly depend on alpha2- Ti3Al(O) composition. For alloys with low oxygen concentrations the reaction involved the reduction of Al2O3, the formation of a gamma-TiAl reaction-layer and diffusion of Al and O into the alpha2-Ti3Al substrate. Measured concentration profiles across the interaction-zone showed "up-hill" diffusion of O in alpha2-Ti3Al(O) indicating a significant thermodynamic interaction between O and Al, Ti or both. Diffusion coefficients for the interstitial O in alpha2-Ti3Al(O) were determined independently from the interdiffusion of Ti and Al on the substitutional lattice. Diffusion coefficients are reported for alpha2-Ti3Al(O) as well as gamma-TiAl. Interpretation of the results were aided with the subsequent measurement of the activities of Al, Ti and O in alpha 2-Ti3Al(O) by Knudsen effusion-cell mass spectrometry.

On the vanishing of the t-term in the short-time expansion of the diffusion coefficient for oscillating gradients in diffusion NMR

NASA Astrophysics Data System (ADS)

Laun, Frederik B.; Demberg, Kerstin; Nagel, Armin M.; Uder, Micheal; Kuder, Tristan A.

2017-11-01

Nuclear magnetic resonance (NMR) diffusion measurements can be used to probe porous structures or biological tissues by means of the random motion of water molecules. The short-time expansion of the diffusion coefficient in powers of sqrt(t), where t is the diffusion time related to the duration of the diffusion-weighting magnetic field gradient profile, is universally connected to structural parameters of the boundaries restricting the diffusive motion. The sqrt(t)-term is proportional to the surface to volume ratio. The t-term is related to permeability and curvature. The short time expansion can be measured with two approaches in NMR-based diffusion experiments: First, by the use of diffusion encodings of short total duration and, second, by application of oscillating gradients of long total duration. For oscillating gradients, the inverse of the oscillation frequency becomes the relevant time scale. The purpose of this manuscript is to show that the oscillating gradient approach is blind to the t-term. On the one hand, this prevents fitting of permeability and curvature measures from this term. On the other hand, the t-term does not bias the determination of the sqrt(t)-term in experiments.

Modeling of inhomogeneous mixing of plasma species in argon-steam arc discharge

NASA Astrophysics Data System (ADS)

Jeništa, J.; Takana, H.; Uehara, S.; Nishiyama, H.; Bartlová, M.; Aubrecht, V.; Murphy, A. B.

2018-01-01

This paper presents numerical simulation of mixing of argon- and water-plasma species in an argon-steam arc discharge generated in a thermal plasma generator with the combined stabilization of arc by axial gas flow (argon) and water vortex. The diffusion of plasma species itself is described by the combined diffusion coefficients method in which the coefficients describe the diffusion of argon ‘gas,’ with respect to water vapor ‘gas.’ Diffusion processes due to the gradients of mass density, temperature, pressure, and an electric field have been considered in the model. Calculations for currents 150-400 A with 15-22.5 standard liters per minute (slm) of argon reveal inhomogeneous mixing of argon and oxygen-hydrogen species with the argon species prevailing near the arc axis. All the combined diffusion coefficients exhibit highly nonlinear distribution of their values within the discharge, depending on the temperature, pressure, and argon mass fraction of the plasma. The argon diffusion mass flux is driven mainly by the concentration and temperature space gradients. Diffusions due to pressure gradients and due to the electric field are of about 1 order lower. Comparison with our former calculations based on the homogeneous mixing assumption shows differences in temperature, enthalpy, radiation losses, arc efficiency, and velocity at 400 A. Comparison with available experiments exhibits very good qualitative and quantitative agreement for the radial temperature and velocity profiles 2 mm downstream of the exit nozzle.

Zinc diffusion in gallium arsenide and the properties of gallium interstitials

NASA Astrophysics Data System (ADS)

Bracht, H.; Brotzmann, S.

2005-03-01

We have performed zinc diffusion experiments in gallium arsenide at temperatures between 620°C and 870°C with a dilute Ga-Zn source. The low Zn partial pressure established during annealing realizes Zn surface concentrations of ⩽2×1019cm-3 , which lead to the formation of characteristic S-shaped diffusion profiles. Accurate modeling of the Zn profiles, which were measured by means of secondary ion mass spectroscopy, shows that Zn diffusion under the particular doping conditions is mainly mediated by neutral and singly positively charged Ga interstitials via the kick-out mechanism. We determined the temperature dependence of the individual contributions of neutral and positively charged Ga interstitials to Ga diffusion for electronically intrinsic conditions. The data are lower than the total Ga self-diffusion coefficient and hence consistent with the general interpretation that Ga diffusion under intrinsic conditions is mainly mediated by Ga vacancies. Our results disprove the general accepted interpretation of Zn diffusion in GaAs via doubly and triply positively charged Ga interstitials and solves the inconsistency related to the electrical compensation of the acceptor dopant Zn by the multiply charged Ga interstitials.

Applicability of the Fokker-Planck equation to the description of diffusion effects on nucleation

NASA Astrophysics Data System (ADS)

Sorokin, M. V.; Dubinko, V. I.; Borodin, V. A.

2017-01-01

The nucleation of islands in a supersaturated solution of surface adatoms is considered taking into account the possibility of diffusion profile formation in the island vicinity. It is shown that the treatment of diffusion-controlled cluster growth in terms of the Fokker-Planck equation is justified only provided certain restrictions are satisfied. First of all, the standard requirement that diffusion profiles of adatoms quickly adjust themselves to the actual island sizes (adiabatic principle) can be realized only for sufficiently high island concentration. The adiabatic principle is essential for the probabilities of adatom attachment to and detachment from island edges to be independent of the adatom diffusion profile establishment kinetics, justifying the island nucleation treatment as the Markovian stochastic process. Second, it is shown that the commonly used definition of the "diffusion" coefficient in the Fokker-Planck equation in terms of adatom attachment and detachment rates is justified only provided the attachment and detachment are statistically independent, which is generally not the case for the diffusion-limited growth of islands. We suggest a particular way to define the attachment and detachment rates that allows us to satisfy this requirement as well. When applied to the problem of surface island nucleation, our treatment predicts the steady-state nucleation barrier, which coincides with the conventional thermodynamic expression, even though no thermodynamic equilibrium is assumed and the adatom diffusion is treated explicitly. The effect of adatom diffusional profiles on the nucleation rate preexponential factor is also discussed. Monte Carlo simulation is employed to analyze the applicability domain of the Fokker-Planck equation and the diffusion effect beyond it. It is demonstrated that a diffusional cloud is slowing down the nucleation process for a given monomer interaction with the nucleus edge.

An Experimental Study of Diffusivity of Technetium-99 in Hanford Vadose Zone Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mattigod, Shas V.; Bovaird, Chase C.; Wellman, Dawn M.

2012-11-01

One of the methods being considered at the Hanford site in Washington for safely disposing of low-level radioactive wastes (LLW) is to encase the waste in concrete and entomb the packages in the Hanford vadose zone sediments. The current plan for waste isolation consists of stacking low-level waste packages on a trench floor, surrounding the stacks with reinforced steel, and encasing these packages with concrete. Any failure of the concrete encasement may result in water intrusion and consequent mobilization of radionuclides from the waste packages. The mobilized radionuclides may escape from the encased concrete by mass flow and/or diffusion andmore » move into the surrounding subsurface sediments. It is therefore necessary to conduct an assessment of the performance of the concrete encasement structure and the surrounding soil’s ability to retard radionuclide migration. The retardation factors for radionuclides contained in the waste packages can be determined from measurements of diffusion coefficients for these contaminants through concrete and fill material. Because of their anionic nature in aqueous solutions, the radionuclides, 99Tc and 129I were identified as long-term dose contributors in LLW. The leachability and/or diffusion of these radionuclide species must be measured in order to assess the long-term performance of waste grouts when contacted with vadose-zone porewater or groundwater. To measure the diffusivity, a set of experiments were conducted using 99Tc-spiked concrete (with 0 and 4% metallic iron additions) in contact with unsaturated soil half-cells that reflected the typical moisture contents of Hanford vadose zone sediments. The 99Tc diffusion profiles in the soil half cells were measured after a time lapse of ~1.9 yr. Using the concentration profiles, the 99Tc diffusivity coefficients were calculated based on Fick’s Second Law.« less

18O-tracer diffusion along nanoscaled Sc2O3/yttria stabilized zirconia (YSZ) multilayers: on the influence of strain.

PubMed

Aydin, Halit; Korte, Carsten; Janek, Jürgen

2013-06-01

The oxygen tracer diffusion coefficient describing transport along nano-/microscaled YSZ/Sc 2 O 3 multilayers as a function of the thick-ness of the ion-conducting YSZ layers has been measured by isotope exchange depth profiling (IEDP), using secondary ion mass spec-trometry (SIMS). The multilayer samples were prepared by pulsed laser deposition (PLD) on (0001) Al 2 O 3 single crystalline substrates. The values for the oxygen tracer diffusion coefficient were analyzed as a combination of contributions from bulk and interface contributions and compared with results from YSZ/Y 2 O 3 -multilayers with similar microstructure. Using the Nernst-Einstein equation as the relation between diffusivity and electrical conductivity we find very good agreement between conductivity and diffusion data, and we exclude substantial electronic conductivity in the multilayers. The effect of hetero-interface transport can be well explained by a simple interface strain model. As the multilayer samples consist of columnar film crystallites with a defined inter-face structure and texture, we also discuss the influence of this particular microstructure on the interfacial strain.

Modeling the reversible, diffusive sink effect in response to transient contaminant sources.

PubMed

Zhao, D; Little, J C; Hodgson, A T

2002-09-01

A physically based diffusion model is used to evaluate the sink effect of diffusion-controlled indoor materials and to predict the transient contaminant concentration in indoor air in response to several time-varying contaminant sources. For simplicity, it is assumed the predominant indoor material is a homogeneous slab, initially free of contaminant, and the air within the room is well mixed. The model enables transient volatile organic compound (VOC) concentrations to be predicted based on the material/air partition coefficient (K) and the material-phase diffusion coefficient (D) of the sink. Model predictions are made for three scenarios, each mimicking a realistic situation in a building. Styrene, phenol, and naphthalene are used as representative VOCs. A styrene butadiene rubber (SBR) backed carpet, vinyl flooring (VF), and a polyurethane foam (PUF) carpet cushion are considered as typical indoor sinks. In scenarios involving a sinusoidal VOC input and a double exponential decaying input, the model predicts the sink has a modest impact for SBR/styrene, but the effect increases for VF/phenol and PUF/naphthalene. In contrast, for an episodic chemical spill, SBR is predicted to reduce the peak styrene concentration considerably. A parametric study reveals for systems involving a large equilibrium constant (K), the kinetic constant (D) will govern the shape of the resulting gasphase concentration profile. On the other hand, for systems with a relaxed mass transfer resistance, K will dominate the profile.

Comparison of GEOS-5 AGCM planetary boundary layer depths computed with various definitions

NASA Astrophysics Data System (ADS)

McGrath-Spangler, E. L.; Molod, A.

2014-07-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Köppen-Geiger climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number methods are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Regulation of NF-κB oscillation by spatial parameters in true intracellular space (TiCS)

NASA Astrophysics Data System (ADS)

Ohshima, Daisuke; Sagara, Hiroshi; Ichikawa, Kazuhisa

2013-10-01

Transcription factor NF-κB is activated by cytokine stimulation, viral infection, or hypoxic environment leading to its translocation to the nucleus. The nuclear NF-κB is exported from the nucleus to the cytoplasm again, and by repetitive import and export, NF-κB shows damped oscillation with the period of 1.5-2.0 h. Oscillation pattern of NF-κB is thought to determine the gene expression profile. We published a report on a computational simulation for the oscillation of nuclear NF-κB in a 3D spherical cell, and showed the importance of spatial parameters such as diffusion coefficient and locus of translation for determining the oscillation pattern. Although the value of diffusion coefficient is inherent to protein species, its effective value can be modified by organelle crowding in intracellular space. Here we tested this possibility by computer simulation. The results indicate that the effective value of diffusion coefficient is significantly changed by the organelle crowding, and this alters the oscillation pattern of nuclear NF-κB.

Comparison of GEOS-5 AGCM Planetary Boundary Layer Depths Computed with Various Definitions

NASA Technical Reports Server (NTRS)

Mcgrath-Spangler, E. L.; Molod, A.

2014-01-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Koppen climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes, the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Comparison of GEOS-5 AGCM planetary boundary layer depths computed with various definitions

NASA Astrophysics Data System (ADS)

McGrath-Spangler, E. L.; Molod, A.

2014-03-01

Accurate models of planetary boundary layer (PBL) processes are important for forecasting weather and climate. The present study compares seven methods of calculating PBL depth in the GEOS-5 atmospheric general circulation model (AGCM) over land. These methods depend on the eddy diffusion coefficients, bulk and local Richardson numbers, and the turbulent kinetic energy. The computed PBL depths are aggregated to the Köppen climate classes, and some limited comparisons are made using radiosonde profiles. Most methods produce similar midday PBL depths, although in the warm, moist climate classes, the bulk Richardson number method gives midday results that are lower than those given by the eddy diffusion coefficient methods. Additional analysis revealed that methods sensitive to turbulence driven by radiative cooling produce greater PBL depths, this effect being most significant during the evening transition. Nocturnal PBLs based on Richardson number are generally shallower than eddy diffusion coefficient based estimates. The bulk Richardson number estimate is recommended as the PBL height to inform the choice of the turbulent length scale, based on the similarity to other methods during the day, and the improved nighttime behavior.

Dynamic and structural properties of room-temperature ionic liquids near silica and carbon surfaces.

PubMed

Li, Song; Han, Kee Sung; Feng, Guang; Hagaman, Edward W; Vlcek, Lukas; Cummings, Peter T

2013-08-06

The dynamic and structural properties of a room-temperature ionic liquid (RTIL) 1-butyl-3-methyl-imidazolium(trifluoromethanesulfonimide) ([C4mim][Tf2N]) confined in silica and carbon mesopores were investigated by molecular dynamics (MD) simulations and nuclear magnetic resonance (NMR) experiments. The complex interfacial microstructures of confined [C4mim][Tf2N] are attributed to the distinctive surface features of the silica mesopore. The temperature-dependent diffusion coefficients of [C4mim][Tf2N] confined in the silica or carbon mesopore exhibit divergent behavior. The loading fraction (f = 1.0, 0.5, and 0.25) has a large effect on the magnitude of the diffusion coefficient in the silica pore and displays weaker temperature dependence as the loading fraction decreases. The diffusion coefficients of mesoporous carbon-confined [C4mim][Tf2N] are relatively insensitive to the loading faction and exhibit a temperature dependence that is similar to the bulk dependence at all loading levels. Such phenomena can be attributed to the unique surface heterogeneity, dissimilar interfacial microstructures, and interaction potential profile of RTILs near silica and carbon walls.

Practical and adequate approach to modeling light propagation in an adult head with low-scattering regions by use of diffusion theory.

PubMed

Koyama, Tatsuya; Iwasaki, Atsushi; Ogoshi, Yosuke; Okada, Eiji

2005-04-10

A practical and adequate approach to modeling light propagation in an adult head with a low-scattering cerebrospinal fluid (CSF) region by use of diffusion theory was investigated. The diffusion approximation does not hold in a nonscattering or low-scattering regions. The hybrid radiosity-diffusion method was adopted to model the light propagation in the head with a nonscattering region. In the hybrid method the geometry of the nonscattering region is acquired as a priori information. In reality, low-level scattering occurs in the CSF region and may reduce the error caused by the diffusion approximation. The partial optical path length and the spatial sensitivity profile calculated by the finite-element method agree well with those calculated by the Monte Carlo method in the case in which the transport scattering coefficient of the CSF layer is greater than 0.3 mm(-1). Because it is feasible to assume that the transport scattering coefficient of a CSF layer is 0.3 mm(-1), it is practical to adopt diffusion theory to the modeling of light propagation in an adult head as an alternative to the hybrid method.

Practical and adequate approach to modeling light propagation in an adult head with low-scattering regions by use of diffusion theory

NASA Astrophysics Data System (ADS)

Koyama, Tatsuya; Iwasaki, Atsushi; Ogoshi, Yosuke; Okada, Eiji

2005-04-01

A practical and adequate approach to modeling light propagation in an adult head with a low-scattering cerebrospinal fluid (CSF) region by use of diffusion theory was investigated. The diffusion approximation does not hold in a nonscattering or low-scattering regions. The hybrid radiosity-diffusion method was adopted to model the light propagation in the head with a nonscattering region. In the hybrid method the geometry of the nonscattering region is acquired as a priori information. In reality, low-level scattering occurs in the CSF region and may reduce the error caused by the diffusion approximation. The partial optical path length and the spatial sensitivity profile calculated by the finite-element method agree well with those calculated by the Monte Carlo method in the case in which the transport scattering coefficient of the CSF layer is greater than 0.3 mm^-1. Because it is feasible to assume that the transport scattering coefficient of a CSF layer is 0.3 mm^-1, it is practical to adopt diffusion theory to the modeling of light propagation in an adult head as an alternative to the hybrid method.

Feasibility of high-resolution one-dimensional relaxation imaging at low magnetic field using a single-sided NMR scanner applied to articular cartilage

NASA Astrophysics Data System (ADS)

Rössler, Erik; Mattea, Carlos; Stapf, Siegfried

2015-02-01

Low field Nuclear Magnetic Resonance increases the contrast of the longitudinal relaxation rate in many biological tissues; one prominent example is hyaline articular cartilage. In order to take advantage of this increased contrast and to profile the depth-dependent variations, high resolution parameter measurements are carried out which can be of critical importance in an early diagnosis of cartilage diseases such as osteoarthritis. However, the maximum achievable spatial resolution of parameter profiles is limited by factors such as sensor geometry, sample curvature, and diffusion limitation. In this work, we report on high-resolution single-sided NMR scanner measurements with a commercial device, and quantify these limitations. The highest achievable spatial resolution on the used profiler, and the lateral dimension of the sensitive volume were determined. Since articular cartilage samples are usually bent, we also focus on averaging effects inside the horizontally aligned sensitive volume and their impact on the relaxation profiles. Taking these critical parameters into consideration, depth-dependent relaxation time profiles with the maximum achievable vertical resolution of 20 μm are discussed, and are correlated with diffusion coefficient profiles in hyaline articular cartilage in order to reconstruct T2 maps from the diffusion-weighted CPMG decays of apparent relaxation rates.

Imaging of high-amylose starch tablets. 3. Initial diffusion and temperature effects.

PubMed

Thérien-Aubin, Héloïse; Baille, Wilms E; Zhu, Xiao Xia; Marchessault, Robert H

2005-01-01

The penetration of water into cross-linked high amylose starch tablets was studied at different temperatures by nuclear magnetic resonance (NMR) imaging, which follows the changes occurring at the surface and inside the starch tablets during swelling. It was found that the swelling was anisotropic, whereas water diffusion was almost isotropic. The water proton image profiles at the initial stage of water penetration were used to calculate the initial diffusion coefficient. The swelling and water concentration gradients in this controlled release system show significant temperature dependence. Diffusion behavior changed from Fickian to Case II diffusion with increasing temperature. The observed phenomena are attributed to the gelatinization of starch and the pseudo-cross-linking effect of double helix formation.

NMR 1D-imaging of water infiltration into mesoporous matrices.

PubMed

Le Feunteun, Steven; Diat, Olivier; Guillermo, Armel; Poulesquen, Arnaud; Podor, Renaud

2011-04-01

It is shown that coupling nuclear magnetic resonance (NMR) 1D-imaging with the measure of NMR relaxation times and self-diffusion coefficients can be a very powerful approach to investigate fluid infiltration into porous media. Such an experimental design was used to study the very slow seeping of pure water into hydrophobic materials. We consider here three model samples of nuclear waste conditioning matrices which consist in a dispersion of NaNO(3) (highly soluble) and/or BaSO(4) (poorly soluble) salt grains embedded in a bitumen matrix. Beyond studying the moisture progression according to the sample depth, we analyze the water NMR relaxation times and self-diffusion coefficients along its 1D-concentration profile to obtain spatially resolved information on the solution properties and on the porous structure at different scales. It is also shown that, when the relaxation or self-diffusion properties are multimodal, the 1D-profile of each water population is recovered. Three main levels of information were disclosed along the depth-profiles. They concern (i) the water uptake kinetics, (ii) the salinity and the molecular dynamics of the infiltrated solutions and (iii) the microstructure of the water-filled porosities: open networks coexisting with closed pores. All these findings were fully validated and enriched by NMR cryoporometry experiments and by performing environmental scanning electronic microscopy observations. Surprisingly, results clearly show that insoluble salts enhance the water progression and thereby increase the capability of the material to uptake water. Copyright © 2011 Elsevier Inc. All rights reserved.

Interdiffusion in the Ni/TD-NiCr and Cr/TD-NiCr systems

NASA Technical Reports Server (NTRS)

Pawar, A. V.; Tenney, D. R.

1974-01-01

The diffusion of Ni and Cr into TD-NiCr has been studied over the 900 to 1100 C temperature range. The diffusion couples were prepared by electroplating Cr and Ni on polished TD-NiCr wafers. Concentration profiles produced as a result of isothermal diffusion at 905, 1000, and 1100 C were determined by electron microprobe analysis. The Boltzmann-Matano analysis was used to determine concentration-dependent diffusion coefficients which were found to compare favorably with previously reported values. These data suggest that 2 vol % ThO2 distribution has no appreciable effect on the rates of diffusion in TD-NiCr with a large grain size. This supports the view that an inert dispersoid in an alloy matrix will not in itself lead to enhanced diffusion unless a short-circuit diffusion structure is stabilized.

Enhanced Carbon Diffusion in Austenitic Stainless Steel Carburized at Low Temperature

NASA Astrophysics Data System (ADS)

Ernst, F.; Avishai, A.; Kahn, H.; Gu, X.; Michal, G. M.; Heuer, A. H.

2009-08-01

Austenitic stainless steel AISI 316L was carburized by a novel, low-temperature gas-phase process. Using a calibrated scanning Auger microprobe (SAM) analysis of cross-sectional specimens under dynamic sputtering, we determined the fraction-depth profile of carbon. The profile is concave—very different from the shape expected for concentration-independent diffusion—and indicates a carbide-free solid solution with carbon levels up to 15 at. pct and a case depth of ≈30 μm. A Boltzmann-Matano analysis with a careful evaluation of the stochastic and potential systematic errors indicates that increasing levels of carbon significantly enhance carbon diffusion. For the highest carbon level observed (15 at. pct), the carbon diffusion coefficient is more than two orders of magnitude larger than in dilute solution. The most likely explanation for this strong increase is that carbon-induced local expansion of metal-metal atom distances, observed as an expansion of the lattice parameter, reduces the activation energy for carbon diffusion.

Effect of concentration dependence of the diffusion coefficient on homogenization kinetics in multiphase binary alloy systems

NASA Technical Reports Server (NTRS)

Tenney, D. R.; Unnam, J.

1978-01-01

Diffusion calculations were performed to establish the conditions under which concentration dependence of the diffusion coefficient was important in single, two, and three phase binary alloy systems. Finite-difference solutions were obtained for each type of system using diffusion coefficient variations typical of those observed in real alloy systems. Solutions were also obtained using average diffusion coefficients determined by taking a logarithmic average of each diffusion coefficient variation considered. The constant diffusion coefficient solutions were used as reference in assessing diffusion coefficient variation effects. Calculations were performed for planar, cylindrical, and spherical geometries in order to compare the effect of diffusion coefficient variations with the effect of interface geometries. In most of the cases considered, the diffusion coefficient of the major-alloy phase was the key parameter that controlled the kinetics of interdiffusion.

Demonstration of the AGI Universal Samplers (F.K.A. the GORE Modules) for Passive Sampling of Groundwater

DTIC Science & Technology

2014-03-27

Coefficient from Water into the Sorbent KOW Octanol-Water Partition Coefficient LF Low Flow LNAPL Light Non-aqueous Phase Liquid LTM Long-Term...Once in the vapor phase, the molecule can then diffuse through the mem- ERDC/CRREL TR-14-4 5 brane while liquid water is prevented from passing...remediation at this site was conducted in two phases. Phase I consisted of vertical contamina- tion profiling followed by the in situ injection of an

Demonstration of the AGI Universal Samplers (F.K.A. the GORE (registered trademark) Modules) for Passive Sampling of Groundwater

DTIC Science & Technology

2014-03-01

Coefficient from Water into the Sorbent KOW Octanol-Water Partition Coefficient LF Low Flow LNAPL Light Non-aqueous Phase Liquid LTM Long-Term...Once in the vapor phase, the molecule can then diffuse through the mem- ERDC/CRREL TR-14-4 5 brane while liquid water is prevented from passing...remediation at this site was conducted in two phases. Phase I consisted of vertical contamina- tion profiling followed by the in situ injection of an

Diffusion in biofilms respiring on electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Renslow, Ryan S.; Babauta, Jerome T.; Majors, Paul D.

2012-11-15

The goal of this study was to measure spatially and temporally resolved effective diffusion coefficients (De) in biofilms respiring on electrodes. Two model electrochemically active biofilms, Geobacter sulfurreducens PCA and Shewanella oneidensis MR-1, were investigated. A novel nuclear magnetic resonance microimaging perfusion probe capable of simultaneous electrochemical and pulsed-field gradient nuclear magnetic resonance (PFG-NMR) techniques was used. PFG-NMR allowed for noninvasive, nondestructive, high spatial resolution in situ De measurements in living biofilms respiring on electrodes. The electrodes were polarized so that they would act as the sole terminal electron acceptor for microbial metabolism. We present our results as both two-dimensionalmore » De heat maps and surface-averaged relative effective diffusion coefficient (Drs) depth profiles. We found that (1) Drs decreases with depth in G. sulfurreducens biofilms, following a sigmoid shape; (2) Drs at a given location decreases with G. sulfurreducens biofilm age; (3) average De and Drs profiles in G. sulfurreducens biofilms are lower than those in S. oneidensis biofilms—the G. sulfurreducens biofilms studied here were on average 10 times denser than the S. oneidensis biofilms; and (4) halting the respiration of a G. sulfurreducens biofilm decreases the De values. Density, reflected by De, plays a major role in the extracellular electron transfer strategies of electrochemically active biofilms.« less

In-situ observation of impurity diffusion boundary layer in silicon Czochralski growth

NASA Astrophysics Data System (ADS)

Kakimoto, Koichi; Eguchi, Minoru; Watanabe, Hisao; Hibiya, Taketoshi

1990-01-01

In-situ observation of the impurity diffusion boundary layer during single crystal growth of indium-doped silicon was carried out by X-ray radiography. The difference in the transmitted X-ray image compared with molten silicon just beneath the crystal-melt interface was attributed to the concentration of indium impurities having a larger absorption coefficient. The intensity profile of the transmitted X-ray can be reproduced by a transmittance calculation that considers the meniscus shape and impurity distribution. The impurity distribution profile near the crystal-melt interface was estimated using the Burton-Prim-Slichter (BPS) equation. The observed impurity diffusion boundary layer thickness was about 0.5 mm. It was found that the boundary layer thickness was not constant in the radial direction, which cannot be explained by the BPS theory, since it is based on a one-dimensional calculation.

Frictional and structural characterization of ion-nitrided low and high chromium steels

NASA Technical Reports Server (NTRS)

Spalvins, T.

1985-01-01

Low Cr steels AISI 41410, AISI 4340, and high Cr austenitic stainless steels AISI 304, AISI 316 were ion nitrided in a dc glow discharge plasma consisting of a 75 percent H2 - 25 percent N2 mixture. Surface compound layer phases were identified, and compound layer microhardness and diffusion zone microhardness profiles were established. Distinct differences in surface compound layer hardness and diffusion zone profiles were determined between the low and high Cr alloy steels. The high Cr stainless steels after ion nitriding displayed a hard compound layer and an abrupt diffusion zone. The compound layers of the high Cr stainless steels had a columnar structure which accounts for brittleness when layers are exposed to contact stresses. The ion nitrided surfaces of high and low Cr steels displayed a low coefficient of friction with respect to the untreated surfaces when examined in a pin and disk tribotester.

Directional Solidification and Characterization of Hg(0.89) Mn(0.11)Te

NASA Technical Reports Server (NTRS)

Price, M. W.; Scripa, R. N.; Lehoczky. S. L.; Szofran, F. R.; Su, C.-H.

1998-01-01

Two boules of Hg(0.89)Mn(0.11)Te(MMT) were solidified using the vertical Bridgman-Stockbarger method. Translation rates of 0.09 and 0. 18 microns/s were used. The influence of growth rate on axial compositional homogeneity in the MMT boules was evaluated experimentally by conducting precision density measurements on radial slices taken from each boule. In addition, Plane Front Solidification theory and segregation coefficient (k) data for the Hg(1-x)Mn(x)Te system were used to fit theoretical composition profiles to the measured MMT axial composition profiles. The strong correlation between the measured and calculated MMT axial composition profiles indicates diffusion dominated axial solute redistribution in the boules under the applied growth conditions. The analysis of the MMT axial composition profiles by Plane Front Solidification theory allowed the calculation of the effective diffusion coefficient (D(eff) = 3.5 x l0(exp -5) sq cm/s). The k-values for the Hg(1-x)Mn(x)Te system and the D(sub eff) - value were then used to verify that both boules were solidified under conditions which did not exceed the Constitutional Supercooling Criteria under ideal conditions. Finally, a preliminary examination of the radial compositional variation in each MMT was made using Fourier Transform Infra-Red Spectroscopy (FTIR). The radial homogeneity in the MMT boules was found to be comparable for both translation rates.

Two-dimensional numerical simulation of boron diffusion for pyramidally textured silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Fa-Jun, E-mail: Fajun.Ma@nus.edu.sg; Duttagupta, Shubham; Department of Electrical and Computer Engineering, National University of Singapore, 4 Engineering Drive 3, 117576

2014-11-14

Multidimensional numerical simulation of boron diffusion is of great relevance for the improvement of industrial n-type crystalline silicon wafer solar cells. However, surface passivation of boron diffused area is typically studied in one dimension on planar lifetime samples. This approach neglects the effects of the solar cell pyramidal texture on the boron doping process and resulting doping profile. In this work, we present a theoretical study using a two-dimensional surface morphology for pyramidally textured samples. The boron diffusivity and segregation coefficient between oxide and silicon in simulation are determined by reproducing measured one-dimensional boron depth profiles prepared using different boronmore » diffusion recipes on planar samples. The established parameters are subsequently used to simulate the boron diffusion process on textured samples. The simulated junction depth is found to agree quantitatively well with electron beam induced current measurements. Finally, chemical passivation on planar and textured samples is compared in device simulation. Particularly, a two-dimensional approach is adopted for textured samples to evaluate chemical passivation. The intrinsic emitter saturation current density, which is only related to Auger and radiative recombination, is also simulated for both planar and textured samples. The differences between planar and textured samples are discussed.« less

Multicomponent Diffusion in Experimentally Cooled Melt Inclusions

NASA Astrophysics Data System (ADS)

Saper, L.; Stolper, E.

2017-12-01

Glassy olivine-hosted melt inclusions are compositionally zoned, characterized by a boundary layer depleted in olivine-compatible components that extends into the melt inclusion from its wall. The boundary layer forms in response to crystallization of olivine and relaxes with time due to diffusive exchange with the interior of the inclusion. At magmatic temperatures, the time scale for homogenization of inclusions is minutes to hours. Preservation of compositional gradients in natural inclusions results from rapid cooling upon eruption. A model of MgO concentration profiles that couples crystal growth and diffusive relaxation of a boundary layer can be used to solve for eruptive cooling rates [1]. Controlled cooling-rate experiments were conducted to test the accuracy of the model. Mauna Loa olivine containing >80 µm melt inclusions were equilibrated at 1225°C in a 1-atm furnace for 24 hours, followed by linear cooling at rates of 102 - 105 °C/hr. High-resolution concentration profiles of 40 inclusions were obtained using an electron microprobe. The model of [1] fits the experimental data with low residuals and the best-fit cooling rates are within 30% of experimental values. The initial temperature of 1225 °C is underestimated by 65°C. The model was modified using (i) MELTS to calculate the interface melt composition as a function of temperature, and (ii) a concentration-dependent MgO diffusion coefficient using the functional form of [2]. With this calibration the best-fit starting temperatures are within 5°C of the experimental values and the best-fit cooling rates are within 20% of experimental rates. The evolution of the CaO profile during cooling is evidence for strong diffusive coupling between melt components. Because CaO is incompatible in olivine, CaO concentrations are expected to be elevated in the boundary layer adjacent to the growing olivine. Although this is observed at short time scales, as the profile evolves the CaO concentration near the crystal interface becomes increasingly depleted. The drawdown in CaO can be explained by non-ideal mixing that leads to increases in the CaO activity coefficient in the melt. A regular solution model [3] can be used to describe the evolution of the CaO profiles. [1]Newcombe et al (2014) CMP 168 [2] Zhang (2010) RevMineralGeochem 72 [3] Ghiorso & Sack (1995) CMP 119

Diffusion of U(VI) in Opalinus Clay: Influence of temperature and humic acid

NASA Astrophysics Data System (ADS)

Joseph, C.; Van Loon, L. R.; Jakob, A.; Steudtner, R.; Schmeide, K.; Sachs, S.; Bernhard, G.

2013-05-01

The diffusion of U(VI) (c0 = 1 × 10-6 mol/L) in compacted Opalinus Clay from the Mont Terri underground laboratory, Switzerland, was studied in the absence and presence of humic acid (10 mg/L) at two different temperatures (25 °C, 60 °C) under anaerobic conditions. As background electrolyte synthetic Opalinus Clay pore water (pH 7.6, I = 0.36 mol/L) was used. The diffusion-accessible porosity, ɛ, was determined for each Opalinus Clay bore core sample by through-diffusion experiments with tritiated water (HTO) before the U(VI) diffusion experiments were carried out. The values for the effective diffusion and distribution coefficients De and Kd obtained for U(VI) and humic acid at 25 °C as well as at 60 °C showed that humic acid has no significant influence on the U(VI) diffusion. The diffusion profiles of humic acid in Opalinus Clay at 25 and 60 °C indicate the contributions of two different humic acid particle size fractions (<1 kDa and 10-100 kDa). The small-sized humic acid fraction diffused through the whole Opalinus Clay samples at both temperatures within the 3 month duration of the U(VI) diffusion experiments. At 60 °C, diffusion profiles of two different U(VI) species were observed. In a separate experiment the U(VI) speciation in the source reservoir solution at 60 °C was analyzed by laser-induced fluorescence spectroscopy, photon correlation spectroscopy and scanning electron microscopy with an energy dispersive X-ray detector. The two diffusion profiles could be attributed to an unknown colloidal and a known aquatic U(VI) species (Ca2UO2(CO3)3(aq)). The diffusion results showed that the interaction of U(VI) and of the large-sized humic acid colloid fraction with the clay is stronger at 60 °C. An increase of Kd from 0.025 ± 0.003 m3/kg at 25 °C to 0.25 ± 0.05 m3/kg for U(VI)colloidal at 60 °C was determined. In addition, the value for De of U(VI) increased with increasing temperature. Using the De values at 25 and 60 °C, a preliminary activation energy for the diffusion of U(VI) through Opalinus Clay of 10 kJ/mol was calculated. The observed increased Kd and De values for U(VI)aqueous at 60 °C compensated each other to almost equal values of the apparent diffusion coefficient Da at 25 and 60 °C. Hence, an elevated temperature of 60 °C does not impact the migration of U(VI) through OPA significantly.

18O-tracer diffusion along nanoscaled Sc2O3/yttria stabilized zirconia (YSZ) multilayers: on the influence of strain

PubMed Central

Aydin, Halit; Korte, Carsten; Janek, Jürgen

2013-01-01

The oxygen tracer diffusion coefficient describing transport along nano-/microscaled YSZ/Sc2O3 multilayers as a function of the thick­ness of the ion-conducting YSZ layers has been measured by isotope exchange depth profiling (IEDP), using secondary ion mass spec­trometry (SIMS). The multilayer samples were prepared by pulsed laser deposition (PLD) on (0001) Al2O3 single crystalline substrates. The values for the oxygen tracer diffusion coefficient were analyzed as a combination of contributions from bulk and interface contributions and compared with results from YSZ/Y2O3-multilayers with similar microstructure. Using the Nernst–Einstein equation as the relation between diffusivity and electrical conductivity we find very good agreement between conductivity and diffusion data, and we exclude substantial electronic conductivity in the multilayers. The effect of hetero-interface transport can be well explained by a simple interface strain model. As the multilayer samples consist of columnar film crystallites with a defined inter­face structure and texture, we also discuss the influence of this particular microstructure on the interfacial strain. PMID:27877580

Investigation of impurity transport using laser blow-off technique in the HL-2A Ohmic and ECRH plasmas

NASA Astrophysics Data System (ADS)

Kai, Zhang; Zheng-Ying, Cui; Ping, Sun; Chun-Feng, Dong; Wei, Deng; Yun-Bo, Dong; Shao-Dong, Song; Min, Jiang; Yong-Gao, Li; Ping, Lu; Qing-Wei, Yang

2016-06-01

Impurity transports in two neighboring discharges with and without electron cyclotron resonance heating (ECRH) are studied in the HL-2A tokamak by laser blow-off (LBO) technique. The progression of aluminium ions as the trace impurity is monitored by soft x-ray (SXR) and bolometer detector arrays with good temporal and spatial resolutions. Obvious difference in the time trace of the signal between the Ohmic and ECRH L-mode discharges is observed. Based on the numerical simulation with one-dimensional (1D) impurity transport code STRAHL, the radial profiles of impurity diffusion coefficient D and convective velocity V are obtained for each shot. The result shows that the diffusion coefficient D significantly increases throughout the plasma minor radius for the ECRH case with respect to the Ohmic case, and that the convection velocity V changes from negative (inward) for the Ohmic case to partially positive (outward) for the ECRH case. The result on HL-2A confirms the pump out effect of ECRH on impurity profile as reported on various other devices.

Buoyancy-driven instabilities around miscible A+B→C reaction fronts: a general classification.

PubMed

Trevelyan, P M J; Almarcha, C; De Wit, A

2015-02-01

Upon contact between miscible solutions of reactants A and B along a horizontal interface in the gravity field, various buoyancy-driven instabilities can develop when an A+B→C reaction takes place and the density varies with the concentrations of the various chemicals. To classify the possible convective instability scenarios, we analyze the spatial dependence of the large time asymptotic density profiles as a function of the key parameters of the problem, which are the ratios of diffusion coefficients and of solutal expansion coefficients of species A, B, and C. We find that 62 different density profiles can develop in the reactive problem, whereas only 6 of them can be obtained in the nonreactive one.

Analysis of tellurium as n-type dopant in GaInP: Doping, diffusion, memory effect and surfactant properties

NASA Astrophysics Data System (ADS)

García, I.; Rey-Stolle, I.; Galiana, B.; Algora, C.

2007-01-01

The use of tellurium as n-type dopant for GaAs and InP has several advantages, including a high incorporation efficiency, the very high doping levels achievable and a low diffusion coefficient. However, its use to dope Ga xIn 1-xP is not straightforward, since it shows several problems like a remarkable memory effect and an acute inertia of the material to become Te-doped, which gives rise to gradual doping profiles. In this paper, all these phenomena are studied and quantified using secondary ion mass spectroscopy (SIMS) and electrochemical CV profiling (ECV) measurements. Concerning the gradual doping profiles, their origin is linked to the interaction of Te and In in the gas phase and on the growth surface. A phenomenological explanation is given for this effect although the exact physical processes behind remain to be defined.

ULF Wave Analysis and Radial Diffusion Calculation Using a Global MHD Model for the 17 March 2015 Storm and Comparison with the 17 March 2013 Storm

NASA Astrophysics Data System (ADS)

Li, Z.; Hudson, M.; Paral, J.; Wiltberger, M. J.; Boyd, A. J.; Turner, D. L.

2016-12-01

The 17 March 2015 `St. Patrick's Day Storm' is the largest geomagnetic storm to date of Solar Cycle 24, with a Dst of -223 nT. The magnetopause moved inside geosynchronous orbit under high solar wind dynamic pressure and strong southward IMF Bz causing loss, however a subsequent drop in pressure allowed for rapid rebuilding of the radiation belts. Local heating has been modeled by other groups for this and the 17 March 2013 storm, only slightly weaker and showing a similar effect on electrons: first a rapid dropout due to inward motion of the magnetopause followed by rapid increase in flux above the pre-storm level and an even greater slow increase likely due to radial diffusion. The latter can be seen in temporal evolution of the electron phase space density measured by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instrument on Van Allen Probes. Using the Lyon-Fedder-Mobarry global MHD model driven by upstream solar wind measurements with the Magneotsphere-Ionosphere Coupler (MIX), we have simulated both `St. Patrick's Day'events, analyzing LFM electric and magnetic fields to calculate radial diffusion coefficients. These coefficients have been implemented in a radial diffusion code using the measured electron phase space density profile following the local heating and as the outer boundary condition for subsequent temporally evolution over the next 12 days, beginning 18 March 2015. Agreement with electron phase space density at 1000 MeV/G measured by the MagEIS component of the ECT instrument on Van Allen Probes (30 keV - 4 MeV) was much improved using radial diffusion coefficients from the MHD simulations relative to coefficients parametrized by a global geomagnetic activity index.

Heat and mass transport during microwave heating of mashed potato in domestic oven--model development, validation, and sensitivity analysis.

PubMed

Chen, Jiajia; Pitchai, Krishnamoorthy; Birla, Sohan; Negahban, Mehrdad; Jones, David; Subbiah, Jeyamkondan

2014-10-01

A 3-dimensional finite-element model coupling electromagnetics and heat and mass transfer was developed to understand the interactions between the microwaves and fresh mashed potato in a 500 mL tray. The model was validated by performing heating of mashed potato from 25 °C on a rotating turntable in a microwave oven, rated at 1200 W, for 3 min. The simulated spatial temperature profiles on the top and bottom layer of the mashed potato showed similar hot and cold spots when compared to the thermal images acquired by an infrared camera. Transient temperature profiles at 6 locations collected by fiber-optic sensors showed good agreement with predicted results, with the root mean square error ranging from 1.6 to 11.7 °C. The predicted total moisture loss matched well with the observed result. Several input parameters, such as the evaporation rate constant, the intrinsic permeability of water and gas, and the diffusion coefficient of water and gas, are not readily available for mashed potato, and they cannot be easily measured experimentally. Reported values for raw potato were used as baseline values. A sensitivity analysis of these input parameters on the temperature profiles and the total moisture loss was evaluated by changing the baseline values to their 10% and 1000%. The sensitivity analysis showed that the gas diffusion coefficient, intrinsic water permeability, and the evaporation rate constant greatly influenced the predicted temperature and total moisture loss, while the intrinsic gas permeability and the water diffusion coefficient had little influence. This model can be used by the food product developers to understand microwave heating of food products spatially and temporally. This tool will allow food product developers to design food package systems that would heat more uniformly in various microwave ovens. The sensitivity analysis of this study will help us determine the most significant parameters that need to be measured accurately for reliable model prediction. © 2014 Institute of Food Technologists®

Feasibility of high-resolution one-dimensional relaxation imaging at low magnetic field using a single-sided NMR scanner applied to articular cartilage.

PubMed

Rössler, Erik; Mattea, Carlos; Stapf, Siegfried

2015-02-01

Low field Nuclear Magnetic Resonance increases the contrast of the longitudinal relaxation rate in many biological tissues; one prominent example is hyaline articular cartilage. In order to take advantage of this increased contrast and to profile the depth-dependent variations, high resolution parameter measurements are carried out which can be of critical importance in an early diagnosis of cartilage diseases such as osteoarthritis. However, the maximum achievable spatial resolution of parameter profiles is limited by factors such as sensor geometry, sample curvature, and diffusion limitation. In this work, we report on high-resolution single-sided NMR scanner measurements with a commercial device, and quantify these limitations. The highest achievable spatial resolution on the used profiler, and the lateral dimension of the sensitive volume were determined. Since articular cartilage samples are usually bent, we also focus on averaging effects inside the horizontally aligned sensitive volume and their impact on the relaxation profiles. Taking these critical parameters into consideration, depth-dependent relaxation time profiles with the maximum achievable vertical resolution of 20 μm are discussed, and are correlated with diffusion coefficient profiles in hyaline articular cartilage in order to reconstruct T(2) maps from the diffusion-weighted CPMG decays of apparent relaxation rates. Copyright © 2014 Elsevier Inc. All rights reserved.

Diffusion profile of macromolecules within and between human skin layers for (trans)dermal drug delivery.

PubMed

Römgens, Anne M; Bader, Dan L; Bouwstra, Joke A; Baaijens, Frank P T; Oomens, Cees W J

2015-10-01

Delivering a drug into and through the skin is of interest as the skin can act as an alternative drug administration route for oral delivery. The development of new delivery methods, such as microneedles, makes it possible to not only deliver small molecules into the skin, which are able to pass the outer layer of the skin in therapeutic amounts, but also macromolecules. To provide insight into the administration of these molecules into the skin, the aim of this study was to assess the transport of macromolecules within and between its various layers. The diffusion coefficients in the epidermis and several locations in the papillary and reticular dermis were determined for fluorescein dextran of 40 and 500 kDa using a combination of fluorescent recovery after photobleaching experiments and finite element analysis. The diffusion coefficient was significantly higher for 40 kDa than 500 kDa dextran, with median values of 23 and 9 µm(2)/s in the dermis, respectively. The values only marginally varied within and between papillary and reticular dermis. For the 40 kDa dextran, the diffusion coefficient in the epidermis was twice as low as in the dermis layers. The adopted method may be used for other macromolecules, which are of interest for dermal and transdermal drug delivery. The knowledge about diffusion in the skin is useful to optimize (trans)dermal drug delivery systems to target specific layers or cells in the human skin. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

NASA Astrophysics Data System (ADS)

Gonzalez Debs, Mariam

The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy (PAS) to investigate the role of vacancies in the interdiffusion of Al and Ga in the superlattices. The PL and PAS experimental techniques together with the phenomenological and atomistic modeling allowed for the determination of the underlying mass transport mechanisms at the nanoscale.

A new scaling for the rotational diffusion of molecular probes in polymer solutions.

PubMed

Qing, Jing; Chen, Anpu; Zhao, Nanrong

2017-12-13

In the present work, we propose a new scaling form for the rotational diffusion coefficient of molecular probes in semi-dilute polymer solutions, based on a theoretical study. The mean-field theory for depletion effect and semi-empirical scaling equation for the macroscopic viscosity of polymer solutions are properly incorporated to specify the space-dependent concentration and viscosity profiles in the vicinity of the probe surface. Following the scheme of classical fluid mechanics, we numerically evaluate the shear torque exerted on the probes, which then allows us to further calculate the rotational diffusion coefficient D r . Particular attention is given to the scaling behavior of the retardation factor R rot ≡ D/D r with D being the diffusion coefficient in pure solvent. We find that R rot has little relevance to the macroscopic viscosity of the polymer solution, while it can be well featured by the characteristic length scale r h /δ, i.e. the ratio between the hydrodynamic radius of the probe r h and the depletion thickness δ. Correspondingly, we obtain a novel scaling form for the rotational retardation factor, following R rot = exp[a(r h /δ) b ] with rather robust parameters of a ≃ 0.51 and b ≃ 0.56. We apply the theory to an extensive calculation for various probes in specific polymer solutions of poly(ethylene glycol) (PEG) and dextran. Our theoretical results show good agreements with the experimental data, and clearly demonstrate the validity of the new scaling form. In addition, the difference of the scaling behavior between translational and rotational diffusions is clarified, from which we conclude that the depletion effect plays a more significant role on the local rotational diffusion rather than the long-range translation diffusion.

Horizon Partitioning of Soil CO2 Sources and their Isotopic Composition (13C) in a Pinus Sylvestris Stand

NASA Astrophysics Data System (ADS)

Goffin, S.; Parent, F.; Plain, C.; Maier, M.; Schack-Kirchner, H.; Aubinet, M.; Longdoz, B.

2012-12-01

The overall aim of this study is to contribute to a better understanding of mechanisms behind soil CO2 efflux using carbon stable isotopes. The approach combines a soil multilayer analysis and the isotopic tool in an in situ study. The specific goal of this work is to quantify the origin and the determinism of 13CO2 and 12CO2 production processes in the different soil layers using the gradient-efflux approach. To meet this, the work includes an experimental setup and a modeling approach. The experimental set up (see also communication of Parent et al., session B008) comprised a combination of different systems, which were installed in a Scot Pine temperate forest at the Hartheim site (Southwestern Germany). Measurements include (i) half hourly vertical profiles of soil CO2 concentration (using soil CO2 probes), soil water content and temperature; (ii) half hourly soil surface CO2 effluxes (automatic chambers); (iii) half hourly isotopic composition of surface CO2 efflux and soil CO2 concentration profile and (iv) estimation of soil diffusivity through laboratory measurements conducted on soil samples taken at several depths. Using the data collected in the experimental part, we developed and used a diffusive transport model to simulate CO2 (13CO2 and 12CO2) flows inside and out of the soil based on Fick's first law. Given the horizontal homogeneity of soil physical parameters in Hartheim, we treated the soil as a structure consisting of distinctive layers of 5 cm thick and expressed the Fick's first law in a discrete formalism. The diffusion coefficient used in each layer was derived from (i) horizon specific relationships, obtained from laboratory measurements, between soil relative diffusivity and its water content and (ii) the soil water content values measured in situ. The concentration profile was obtained from in situ measurements. So, the main model inputs are the profiles of (i) CO2 (13CO2 and 12CO2) concentration, (ii) soil diffusion coefficient and (iii) soil water content. Once the diffusive fluxes deduced at each layer interface, the CO2 (13CO2 and 12CO2) production profile was calculated using the (discretized) mass balance equation in each layer. The results of the Hartheim measurement campaign will be presented. The CO2 source vertical profile and its link with the root and the Carbon organic content distribution will be showed. The dynamic of CO2 sources and their isotopic signature will be linked to climatic variables such soil temperature and soil water content. For example, we will show that the dynamics of CO2 sources was mainly related to temperature while changing of isotopic signature was more correlated to soil moisture.

Photochemistry of Saturn's Atmosphere. 1; Hydrocarbon Chemistry and Comparisons with ISO Observations

NASA Technical Reports Server (NTRS)

Moses, Julianne I.; Bezard, Bruno; Lellouch, Emmanuel; Gladstone, G. Randall; Feuchtgruber, Helmut; Allen, Mark

2000-01-01

To investigate the details of hydrocarbon photochemistry on Saturn, we have developed a one-dimensional diurnally averaged model that couples hydrocarbon and oxygen photochemistry, molecular and eddy diffusion, radiative transfer, and condensation. The model results are compared with observations from the Infrared Space Observatory (ISO) to place tighter constraints on molecular abundances, to better define Saturn's eddy diffusion coefficient profile, and to identify important chemical schemes that control the abundances of the observable hydrocarbons in Saturn's upper atmosphere. From the ISO observations, we determine that the column 12 densities of CH3, CH3C2H, and C4H2 above 10 mbar are 4 (sup +2) (sub -1.5) x 10 (exp 13) cm (sup -2), (1.1 plus or minus 0.3) x 10 (exp 15) cm (exp -2), and (1.2 plus or minus 0.3) x 10 (exp 14) cm (sup -2), respectively. The observed ISO emission features also indicate C2H2 mixing ratios of 1.2 (sup +0.9) (sub -0.6) x 10 (exp -6) at 0.3 mbar and (2.7 plus or minus 0.8) x 10 (exp -7) at 1.4 mbar, and a C2H6 mixing ratio of (9 plus or minus 2.5) x 10 (exp -6) at 0.5 mbar. Upper limits are provided for C2H4, CH2CCH2, C3H8, and C6H2 sensitivity of the model results to variations in the eddy diffusion coefficient profile, the solar flux, the CH4 photolysis branching ratios, the atomic hydrogen influx, and key reaction rates are discussed in detail. We find that C4H2 and CH3C2H are particularly good tracers of important chemical processes and physical conditions in Saturn's upper atmosphere, and C2H6 is a good tracer of the eddy diffusion coefficient in Saturn's lower stratosphere. The eddy diffusion coefficient must be smaller than approximately 3 x 10 (exp 4) sq cm s (sup -1) at pressures greater than 1 mbar in order to reproduce the C2H6 abundance inferred from ISO observations. The eddy diffusion coefficients in the upper stratosphere could be constrained by observations of CH3 radicals if the low-temperature chemistry of CH3 were better understood. We also discuss the implications of our modeling for aerosol formation in Saturn's lower stratosphere-diacetylene, butane, and water condense between approximately 1 and 300 mbar in our model and will dominate stratospheric haze formation at nonauroral latitudes. Our photochemical models will be useful for planning observational sequences and for analyzing data from the upcoming Cassini mission.

Verification of a One-Dimensional Model of CO2 Atmospheric Transport Inside and Above a Forest Canopy Using Observations at the Norunda Research Station

NASA Astrophysics Data System (ADS)

Kovalets, Ivan; Avila, Rodolfo; Mölder, Meelis; Kovalets, Sophia; Lindroth, Anders

2018-02-01

A model of CO2 atmospheric transport in vegetated canopies is tested against measurements of the flow, as well as CO2 concentrations at the Norunda research station located inside a mixed pine-spruce forest. We present the results of simulations of wind-speed profiles and CO2 concentrations inside and above the forest canopy with a one-dimensional model of profiles of the turbulent diffusion coefficient above the canopy accounting for the influence of the roughness sub-layer on turbulent mixing according to Harman and Finnigan (Boundary-Layer Meteorol 129:323-351, 2008; hereafter HF08). Different modelling approaches are used to define the turbulent exchange coefficients for momentum and concentration inside the canopy: (1) the modified HF08 theory—numerical solution of the momentum and concentration equations with a non-constant distribution of leaf area per unit volume; (2) empirical parametrization of the turbulent diffusion coefficient using empirical data concerning the vertical profiles of the Lagrangian time scale and root-mean-square deviation of the vertical velocity component. For neutral, daytime conditions, the second-order turbulence model is also used. The flexibility of the empirical model enables the best fit of the simulated CO2 concentrations inside the canopy to the observations, with the results of simulations for daytime conditions inside the canopy layer only successful provided the respiration fluxes are properly considered. The application of the developed model for radiocarbon atmospheric transport released in the form of ^{14}CO2 is presented and discussed.

Verification of a One-Dimensional Model of CO2 Atmospheric Transport Inside and Above a Forest Canopy Using Observations at the Norunda Research Station

NASA Astrophysics Data System (ADS)

Kovalets, Ivan; Avila, Rodolfo; Mölder, Meelis; Kovalets, Sophia; Lindroth, Anders

2018-07-01

A model of CO2 atmospheric transport in vegetated canopies is tested against measurements of the flow, as well as CO2 concentrations at the Norunda research station located inside a mixed pine-spruce forest. We present the results of simulations of wind-speed profiles and CO2 concentrations inside and above the forest canopy with a one-dimensional model of profiles of the turbulent diffusion coefficient above the canopy accounting for the influence of the roughness sub-layer on turbulent mixing according to Harman and Finnigan (Boundary-Layer Meteorol 129:323-351, 2008; hereafter HF08). Different modelling approaches are used to define the turbulent exchange coefficients for momentum and concentration inside the canopy: (1) the modified HF08 theory—numerical solution of the momentum and concentration equations with a non-constant distribution of leaf area per unit volume; (2) empirical parametrization of the turbulent diffusion coefficient using empirical data concerning the vertical profiles of the Lagrangian time scale and root-mean-square deviation of the vertical velocity component. For neutral, daytime conditions, the second-order turbulence model is also used. The flexibility of the empirical model enables the best fit of the simulated CO2 concentrations inside the canopy to the observations, with the results of simulations for daytime conditions inside the canopy layer only successful provided the respiration fluxes are properly considered. The application of the developed model for radiocarbon atmospheric transport released in the form of ^{14}CO2 is presented and discussed.

Interdiffusion in Ternary Magnesium Solid Solutions of Aluminum and Zinc

DOE PAGES

Kammerer, Catherine; Kulkarni, Nagraj S; Warmack, Robert J Bruce; ...

2016-01-11

Al and Zn are two of the most common alloying elements in commercial Mg alloys, which can improve the physical properties through solid solution strengthening and precipitation hardening. Diffusion plays a key role in the kinetics of these and other microstructural design relevant to Mg-alloy development. However, there is a lack of multicomponent diffusion data available for Mg alloys. Through solid-to-solid diffusion couples, diffusional interactions of Al and Zn in ternary Mg solid-solution at 400° and 450 °C were examined by an extension of the Boltzmann-Matano analysis based on Onsager s formalism. Concentration profiles of Mg-Al-Zn ternary alloys were determinedmore » by electron probe microanalysis, and analyzed to determine the ternary interdiffusion coefficients as a function of composition. Zn was determined to interdiffuse the fastest, followed by Mg and Al. Appreciable diffusional interactions among Mg, Al, and Zn were observed by variations in sign and magnitude of cross interdiffusion coefficients. In particular, Zn was found to significantly influence the interdiffusion of Mg and Al significantly: the and ternary cross interdiffusion coefficients were both negative, and large in magnitude, in comparison to and , respectively. Al and Mg were observed influence the interdiffusion of Mg and Al, respectively, with positive and interdiffusion coefficients, but their influence on the Zn interdiffusion was negligible.« less

Correlation of human papillomavirus status with apparent diffusion coefficient of diffusion-weighted MRI in head and neck squamous cell carcinomas.

PubMed

Driessen, Juliette P; van Bemmel, Alexander J M; van Kempen, Pauline M W; Janssen, Luuk M; Terhaard, Chris H J; Pameijer, Frank A; Willems, Stefan M; Stegeman, Inge; Grolman, Wilko; Philippens, Marielle E P

2016-04-01

Identification of prognostic patient characteristics in head and neck squamous cell carcinoma (HNSCC) is of great importance. Human papillomavirus (HPV)-positive HNSCCs have favorable response to (chemo)radiotherapy. Apparent diffusion coefficient, derived from diffusion-weighted MRI, has also shown to predict treatment response. The purpose of this study was to evaluate the correlation between HPV status and apparent diffusion coefficient. Seventy-three patients with histologically proven HNSCC were retrospectively analyzed. Mean pretreatment apparent diffusion coefficient was calculated by delineation of total tumor volume on diffusion-weighted MRI. HPV status was analyzed and correlated to apparent diffusion coefficient. Six HNSCCs were HPV-positive. HPV-positive HNSCC showed significantly lower apparent diffusion coefficient compared to HPV-negative. This correlation was independent of other patient characteristics. In HNSCC, positive HPV status correlates with low mean apparent diffusion coefficient. The favorable prognostic value of low pretreatment apparent diffusion coefficient might be partially attributed to patients with a positive HPV status. © 2015 Wiley Periodicals, Inc. Head Neck 38: E613-E618, 2016. © 2015 Wiley Periodicals, Inc.

Mis-estimation and bias of hyperpolarized apparent diffusion coefficient measurements due to slice profile effects.

PubMed

Gordon, Jeremy W; Milshteyn, Eugene; Marco-Rius, Irene; Ohliger, Michael; Vigneron, Daniel B; Larson, Peder E Z

2017-09-01

The purpose of this work was to explore the impact of slice profile effects on apparent diffusion coefficient (ADC) mapping of hyperpolarized (HP) substrates. Slice profile effects were simulated using a Gaussian radiofrequency (RF) pulse with a variety of flip angle schedules and b-value ordering schemes. A long T 1 water phantom was used to validate the simulation results, and ADC mapping of HP [ 13 C, 15 N 2 ]urea was performed on the murine liver to assess these effects in vivo. Slice profile effects result in excess signal after repeated RF pulses, causing bias in HP measurements. The largest error occurs for metabolites with small ADCs, resulting in up to 10-fold overestimation for metabolites that are in more-restricted environments. A mixed b-value scheme substantially reduces this bias, whereas scaling the slice-select gradient can mitigate it completely. In vivo, the liver ADC of hyperpolarized [ 13 C, 15 N 2 ]urea is nearly 70% lower (0.99 ± 0.22 vs 1.69 ± 0.21 × 10 -3 mm 2 /s) when slice-select gradient scaling is used. Slice profile effects can lead to bias in HP ADC measurements. A mixed b-value ordering scheme can reduce this bias compared to sequential b-value ordering. Slice-select gradient scaling can also correct for this deviation, minimizing bias and providing more-precise ADC measurements of HP substrates. Magn Reson Med 78:1087-1092, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Influence of crystal orientation and ion bombardment on the nitrogen diffusivity in single-crystalline austenitic stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinavicius, A.; Abrasonis, G.; Moeller, W.

2011-10-01

The nitrogen diffusivity in single-crystalline AISI 316L austenitic stainless steel (ASS) during ion nitriding has been investigated at different crystal orientations ((001), (110), (111)) under variations of ion flux (0.3-0.7 mA cm{sup -2}), ion energy (0.5-1.2 keV), and temperature (370-430 deg. C). The nitrogen depth profiles obtained from nuclear reaction analysis are in excellent agreement with fits using the model of diffusion under the influence of traps, from which diffusion coefficients were extracted. At fixed ion energy and flux, the diffusivity varies by a factor up to 2.5 at different crystal orientations. At (100) orientation, it increases linearly with increasingmore » ion flux or energy. The findings are discussed on the basis of atomistic mechanisms of interstitial diffusion, potential lattice distortions, local decomposition, and ion-induced lattice vibrational excitations.« less

Characterization of electrokinetic gating valve in microfluidic channels.

PubMed

Zhang, Guiseng; Du, Wei; Liu, Bi-Feng; Hisamoto, Hideaki; Terabe, Shigeru

2007-02-12

Electrokinetic gating, functioning as a micro-valve, has been widely employed in microfluidic chips for sample injection and flow switch. Investigating its valving performance is fundamentally vital for microfluidics and microfluidics-based chemical analysis. In this paper, electrokinetic gating valve in microchannels was evaluated using optical imaging technique. Microflow profiles at channels junction were examined, revealing that molecular diffusion played a significant role in the valving disable; which could cause analyte leakage in sample injection. Due to diffusion, the analyte crossed the interface of the analyte flow and gating flow, and then formed a cometic tail-like diffusion area at channels junction. From theoretical calculation and some experimental evidences, the size of the area was related to the diffusion coefficient and the velocity of analytes. Additionally, molecular diffusion was also believed to be another reason of sampling bias in gated injection.

Screening of Possible Re-Substitutional Elements in Single-Crystal Ni-Based Superalloys: A Viewpoint From Interdiffusion Coefficients in Ni-Al-X Ternaries

NASA Astrophysics Data System (ADS)

Chen, Juan; Zhang, Lijun; Lu, Xiao-Gang

2018-07-01

A popular area of research in the field of high-temperature alloys concerns the search of substitutional elements for Re in order to manufacture single-crystal Ni-based superalloys with less or even no Re addition. To find the elements with similar or even lower diffusion coefficients than Re is an effective strategy. Based on 29 fcc diffusion couples in ternary Ni-Al-X (X = Re, Os, and Ir) systems, high-throughput measurement of composition- and temperature-dependent interdiffusivity matrices was performed using our recently developed numerical inverse method implemented in HitDIC software. The reliability of the determined interdiffusivities was validated by comprehensively comparing the model-predicted composition/interdiffusion flux profiles for each diffusion couple with the corresponding experimental data. Moreover, we also conducted a comparison with the interdiffusivities evaluated using the traditional Matano-Kirkaldy method as well as those from the literature and in boundary binary systems. After that, a comprehensive comparison of the interdiffusion coefficients in fcc Ni-2 wt pct Al-6 wt pct X (X = Ti, Co, Ni, Nb, Mo, Ru, Rh, Ta, W, Re, Os, Ir, and Pt) alloys at 1423 K to 1573 K was conducted. Results indicate that the diffusion rate of Re is lower than that of Os at 1473 K and 1523 K; but higher at 1573 K, while the diffusion rate of Ir is always slightly higher than those of Os and Re at 1473 K to 1573 K. Further analysis of the magnitude of the interdiffusion coefficient correlates with the alloying concentration, activation energy, atomic number, and atomic radius of different diffusing transition metal species ( i.e., Ti, Co, Ni, Nb, Mo, Ru, Rh, Ta, W, Re, Os, Ir, and Pt) was conducted, which is expected to provide useful information regarding element choice in the development of new-generation Ni-based single-crystal superalloys.

Screening of Possible Re-Substitutional Elements in Single-Crystal Ni-Based Superalloys: A Viewpoint From Interdiffusion Coefficients in Ni-Al-X Ternaries

NASA Astrophysics Data System (ADS)

Chen, Juan; Zhang, Lijun; Lu, Xiao-Gang

2018-05-01

A popular area of research in the field of high-temperature alloys concerns the search of substitutional elements for Re in order to manufacture single-crystal Ni-based superalloys with less or even no Re addition. To find the elements with similar or even lower diffusion coefficients than Re is an effective strategy. Based on 29 fcc diffusion couples in ternary Ni-Al-X (X = Re, Os, and Ir) systems, high-throughput measurement of composition- and temperature-dependent interdiffusivity matrices was performed using our recently developed numerical inverse method implemented in HitDIC software. The reliability of the determined interdiffusivities was validated by comprehensively comparing the model-predicted composition/interdiffusion flux profiles for each diffusion couple with the corresponding experimental data. Moreover, we also conducted a comparison with the interdiffusivities evaluated using the traditional Matano-Kirkaldy method as well as those from the literature and in boundary binary systems. After that, a comprehensive comparison of the interdiffusion coefficients in fcc Ni-2 wt pct Al-6 wt pct X (X = Ti, Co, Ni, Nb, Mo, Ru, Rh, Ta, W, Re, Os, Ir, and Pt) alloys at 1423 K to 1573 K was conducted. Results indicate that the diffusion rate of Re is lower than that of Os at 1473 K and 1523 K; but higher at 1573 K, while the diffusion rate of Ir is always slightly higher than those of Os and Re at 1473 K to 1573 K. Further analysis of the magnitude of the interdiffusion coefficient correlates with the alloying concentration, activation energy, atomic number, and atomic radius of different diffusing transition metal species (i.e., Ti, Co, Ni, Nb, Mo, Ru, Rh, Ta, W, Re, Os, Ir, and Pt) was conducted, which is expected to provide useful information regarding element choice in the development of new-generation Ni-based single-crystal superalloys.

Optical properties of nasal septum cartilage

NASA Astrophysics Data System (ADS)

Bagratashvili, Nodar V.; Sviridov, Alexander P.; Sobol, Emil N.; Kitai, Moishe S.

1998-05-01

Optical parameters (scattering coefficient s, absorption coefficient k and scattering anisotropy coefficient g) of hyaline cartilage were studied for the first time. Optical properties of human and pig nasal septum cartilage, and of bovine ear cartilage were examined using a spectrophotometer with an integrating sphere, and an Optical Multi-Channel Analyser. We measured total transmission Tt, total reflection Rt, and on-axis transmission Ta for light propagating through cartilage sample, over the visible spectral range (14000 - 28000 cm-1). It is shown that transmission and reflection spectra of human, pig and bovine cartilage are rather similar. It allows us to conclude that the pig cartilage can be used for in-vivo studies instead of human cartilage. The data obtained were treated by means of the one-dimensional diffusion approximation solution of the optical transport equation. We have found scattering coefficient s, absorption coefficient k and scattering anisotropy coefficient g by the iterative comparison of measured and calculated Tt, Rt and Ta values for human and pig cartilage. We found, in particular, that for 500 nm irradiation s equals 37,6 plus or minus 3.5 cm-1, g equals 0,56 plus or minus 0.05, k approximately equals 0,5 plus or minus 0.3 cm-1. The above data were used in Monte Carlo simulation for spatial intensity profile of light scattered by a cartilage sample. The computed profile was very similar to the profile measured using an Optical Multi-Channel Analyzer (OMA).

Diffusion coefficients in organic-water solutions and comparison with Stokes-Einstein predictions

NASA Astrophysics Data System (ADS)

Evoy, E.; Kamal, S.; Bertram, A. K.

2017-12-01

Diffusion coefficients of organic species in particles containing secondary organic material (SOM) are necessary for predicting the growth and reactivity of these particles in the atmosphere. Previously, the Stokes-Einstein equation combined with viscosity measurements have been used to predict these diffusion coefficients. However, the accuracy of the Stokes-Einstein equation for predicting diffusion coefficients in SOM-water particles has not been quantified. To test the Stokes-Einstein equation, diffusion coefficients of fluorescent organic probe molecules were measured in citric acid-water and sorbitol-water solutions. These solutions were used as proxies for SOM-water particles found in the atmosphere. Measurements were performed as a function of water activity, ranging from 0.26-0.86, and as a function of viscosity ranging from 10-3 to 103 Pa s. Diffusion coefficients were measured using fluorescence recovery after photobleaching. The measured diffusion coefficients were compared with predictions made using the Stokes-Einstein equation combined with literature viscosity data. Within the uncertainties of the measurements, the measured diffusion coefficients agreed with the predicted diffusion coefficients, in all cases.

Sulfur diffusion in dacitic melt at various oxidation states: Implications for volcanic degassing

NASA Astrophysics Data System (ADS)

Lierenfeld, Matthias Bernhard; Zajacz, Zoltán; Bachmann, Olivier; Ulmer, Peter

2018-04-01

The diffusivity of S in a hydrous dacitic melt (4.5-6.0 wt.% H2O) has been investigated in the temperature (T) and pressure (P) range of 950 °C to 1100 °C and 200 to 250 MPa, respectively. Three series of experiments were conducted at relatively low oxygen fugacity (fO2) conditions [0.8 log units below fayalite-magnetite-quartz equilibrium (FMQ -0.8); referred to as "low fO2"] and high fO2 conditions (FMQ +2.5; referred to as "high fO2") to determine if the diffusivity of S is affected by its oxidation state and speciation. Sulfur concentration profiles were measured by electron microprobe and the diffusion coefficient (D) was calculated by fitting these profiles. Sulfur diffusion is approximately one order of magnitude faster when S is dominantly present as sulfide species (low fO2) in comparison to the sulfate dominated experiments (high fO2). The following Arrhenian equations were obtained for high and low fO2 conditions at 200 MPa: high fO2: D = 10-5.92±0.86 * exp ({-137.3±21.5 kJ/mol}/{RT}) low fO2: D = 10-5.18±1.39 * exp ({-125.7±34.4 kJ/mol}/{RT}) where D is the average diffusion coefficient in m2 s-1, R is the gas constant in 8.3144 J mol-1 K-1 and T is the temperature in K. Our results demonstrate for the first time in natural melts that S diffusion is strongly sensitive to fO2. Our S diffusivities under low fO2 conditions are only slightly slower of those found for H2O, suggesting that S can be rather efficiently purged from reduced dacitic melts during volcanic eruptions. However, for more oxidized systems (e.g. subduction zones), S diffusion will be much slower and will hinder equilibrium syn-eruptive degassing during rapid decompression. Therefore, we conclude that the "excess" measured during many explosive volcanic eruptions in arcs is dominantly derived from S-rich bubble accumulation in the eruptible portion of the magma reservoir.

ANALYTIC FORMS OF THE PERPENDICULAR DIFFUSION COEFFICIENT IN NRMHD TURBULENCE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shalchi, A., E-mail: andreasm4@yahoo.com

2015-02-01

In the past different analytic limits for the perpendicular diffusion coefficient of energetic particles interacting with magnetic turbulence were discussed. These different limits or cases correspond to different transport modes describing how the particles are diffusing across the large-scale magnetic field. In the current paper we describe a new transport regime by considering the model of noisy reduced magnetohydrodynamic turbulence. We derive different analytic forms of the perpendicular diffusion coefficient, and while we do this, we focus on the aforementioned new transport mode. We show that for this turbulence model a small perpendicular diffusion coefficient can be obtained so thatmore » the latter diffusion coefficient is more than hundred times smaller than the parallel diffusion coefficient. This result is relevant to explain observations in the solar system where such small perpendicular diffusion coefficients have been reported.« less

Carbon diffusion in solid iron as function of pressure and temperature

NASA Astrophysics Data System (ADS)

Stagno, V.; Crispin, K. L.; Fei, Y.

2012-12-01

The knowledge of carbon diffusion in metallic iron is of importance for both industrial and geological applications. In industry the diffusion properties of carbon apply to the massive production of steel through carburizing and galvanization processes at high temperature with the aim to improve the hardness and rust resistance of such materials. In geoscience the diffusion of carbon in metallic phases at high pressure and temperature is important for determining the rate of reactions and crystal growth of carbide phases likely coexisting with mantle silicates. Due to a small atomic radius, carbon is expected to dissolve by interstitial diffusion in solid metals. However, to date there are no experimental data available to understand the role that pressure plays on the mobilization of carbon through solid iron. Further, for light elements such as carbon or sulfur the activation energy is assumed to be lower than in case of lattice diffusion. However, with increasing pressure the activation volume must be taken into account to better understand diffusion processes at the atomic scale. We performed experiments using multianvil and piston cylinder devices at pressures between 1.5 and 6 GPa and temperature of 700-1200°C. Experiments were carried out using cylindrical glassy carbon sandwiched between layers of pure iron rods of known thickness enclosed in MgO capsule. Analytical techniques included FE-SEM for textural observation and accurate analyses of the interface between layers, while concentration profiles were measured using the electron microprobe with an optimized standardization procedure. Concentration profiles of carbon in iron were computed to determine the diffusion coefficients based on Fick's second law formulation assuming isotropic one dimension diffusion. Preliminary results confirm the positive temperature dependence of the diffusion coefficient for carbon widely discussed in literature. However, our results also show that a significant increase in pressure is required to affect the mobility of carbon through metallic iron by almost the same order of magnitude as cooling. The variation of the diffusion coefficient as function of temperature and pressure will be used to determine the activation energy and volume. It is known that the stability of carbide phases in the Earth's interior is mainly governed by the local Fe/C ratios. In the case of enriched mantle model, for instance, carbon in form of diamond will coexist with Fe7C3 for small amounts of metallic iron. In contrast, this would imply that at low carbon contents (<50 ppm) typical of a depleted mantle source, and at oxygen fugacity conditions lower than EMOD buffer, the transport of carbon will likely occur by diffusion through the coexisting metal phase. Results from this study will improve our understanding on the transport of carbon by diffusion at conditions of the Earth's interior and will provide new thermodynamic data to explain the fractionation of carbon by diffusion in other planetary bodies.

Ion Diffusion Within Water Films in Unsaturated Porous Media.

PubMed

Tokunaga, Tetsu K; Finsterle, Stefan; Kim, Yongman; Wan, Jiamin; Lanzirotti, Antonio; Newville, Matthew

2017-04-18

Diffusion is important in controlling local solute transport and reactions in unsaturated soils and geologic formations. Although it is commonly assumed that thinning of water films controls solute diffusion at low water contents, transport under these conditions is not well understood. We conducted experiments in quartz sands at low volumetric water contents (θ) to quantify ion diffusion within adsorbed films. At the lowest water contents, we employed fixed relative humidities to control water films at nm thicknesses. Diffusion profiles for Rb + and Br - in unsaturated sand packs were measured with a synchrotron X-ray microprobe, and inverse modeling was used to determine effective diffusion coefficients, D e, as low as ∼9 × 10 -15 m 2 s -1 at θ = 1.0 × 10 -4 m 3 m -3 , where the film thickness = 0.9 nm. Given that the diffusion coefficients (D o ) of Rb + and Br - in bulk water (30 °C) are both ∼2.4 × 10 -9 m 2 s -1 , we found the impedance factor f = D e /(θD o ) is equal to 0.03 ± 0.02 at this very low saturation, in agreement with the predicted influence of interface tortuosity (τ a ) for diffusion along grain surfaces. Thus, reduced cross-sectional area (θ) and tortuosity largely accounted for the more than 5 orders of magnitude decrease in D e relative to D o as desaturation progressed down to nanoscale films.

LASERS IN MEDICINE: Determination of the optical characteristics of turbid media by the laser optoacoustic method

NASA Astrophysics Data System (ADS)

Karabutov, Aleksander A.; Pelivanov, Ivan M.; Podymova, N. B.; Skipetrov, S. E.

1999-12-01

A method, based on the optoacoustic effect for determination of the spatial distribution of the light intensity in turbid media and of the optical characteristics of such media was proposed (and implemented experimentally). A temporal profile of the pressure of a thermo-optically excited acoustic pulse was found to be governed by the absorption coefficient and by the spatial distribution of the light intensity in the investigated medium. The absorption coefficient and the reduced light-scattering coefficient of model turbid water-like media were measured by the optoacoustic method. The results of a direct determination of the spatial light-intensity distribution agreed with a theoretical calculation made in the diffusion approximation.

The determination of solubility and diffusion coefficient for solids in liquids by an inverse measurement technique using cylinders of amorphous glucose as a model compound

NASA Astrophysics Data System (ADS)

Hu, Chengyao; Huang, Pei

2011-05-01

The importance of sugar and sugar-containing materials is well recognized nowadays, owing to their application in industrial processes, particularly in the food, pharmaceutical and cosmetic industries. Because of the large numbers of those compounds involved and the relatively small number of solubility and/or diffusion coefficient data for each compound available, it is highly desirable to measure the solubility and/or diffusion coefficient as efficiently as possible and to be able to improve the accuracy of the methods used. In this work, a new technique was developed for the measurement of the diffusion coefficient of a stationary solid solute in a stagnant solvent which simultaneously measures solubility based on an inverse measurement problem algorithm with the real-time dissolved amount profile as a function of time. This study differs from established techniques in both the experimental method and the data analysis. The experimental method was developed in which the dissolved amount of solid solute in quiescent solvent was investigated using a continuous weighing technique. In the data analysis, the hybrid genetic algorithm is used to minimize an objective function containing a calculated and a measured dissolved amount with time. This is measured on a cylindrical sample of amorphous glucose in methanol or ethanol. The calculated dissolved amount, that is a function of the unknown physical properties of the solid solute in the solvent, is calculated by the solution of the two-dimensional nonlinear inverse natural convection problem. The estimated values of the solubility of amorphous glucose in methanol and ethanol at 293 K were respectively 32.1 g/100 g methanol and 1.48 g/100 g ethanol, in agreement with the literature values, and support the validity of the simultaneously measured diffusion coefficient. These results show the efficiency and the stability of the developed technique to simultaneously estimate the solubility and diffusion coefficient. Also the influence of the solution density change and the initial concentration conditions on the dissolved amount was investigated by the numerical results using the estimated parameters. It is found that the theoretical assumption to simplify the inverse measurement problem algorithm is reasonable for low solubility.

Extravascular transport of drugs in tumor tissue: effect of lipophilicity on diffusion of tirapazamine analogues in multicellular layer cultures.

PubMed

Pruijn, Frederik B; Sturman, Joanna R; Liyanage, H D Sarath; Hicks, Kevin O; Hay, Michael P; Wilson, William R

2005-02-24

The extravascular diffusion of antitumor agents is a key determinant of their therapeutic activity, but the relationships between physicochemical properties of drugs and their extravascular transport are poorly understood. It is well-known that drug lipophilicity plays an important role in transport across biological membranes, but the net effect of lipophilicity on transport through multiple layers of tumor cells is less clear. This study examines the influence of lipophilicity (measured as the octanol-water partition coefficient P) on the extravascular transport properties of the hypoxic cytotoxin tirapazamine (TPZ, 1) and a series of 13 neutral analogues, using multicellular layers (MCLs) of HT29 human colon carcinoma cells as an in vitro model for the extravascular compartment of tumors. Flux of drugs across MCLs was determined using diffusion chambers, with the concentration-time profile on both sides of the MCL measured by HPLC. Diffusion coefficients in the MCLs (D(MCL)) were inversely proportional to M(r)(0.5) (M(r), relative molecular weight), although this was a minor contributor to differences between compounds over the narrow M(r) range investigated. Differences in lipophilicity had a larger effect, with a sigmoidal dependence of D(MCL) on log P. Correcting for M(r) differences, lipophilic compounds (log P > 1.5) had ca. 15-fold higher D(MCL) than hydrophilic compounds (log P < -1). Using a pharmacokinetic/pharmacodynamic (PK/PD) model in which diffusion in the extravascular compartment of tumors is considered explicitly, we demonstrated that hypoxic cell kill is very sensitive to changes in extravascular diffusion coefficient of TPZ analogues within this range. This study shows that simple monosubstitution of TPZ can alter log P enough to markedly improve extravascular transport and activity against target cells, especially if rates of metabolic activation are also optimized.

The altitude distribution of the Venus ultraviolet nightglow and implications on vertical transport

NASA Technical Reports Server (NTRS)

Gerard, J. C.; Stewart, A. I. F.; Bougher, S. W.

1981-01-01

The altitude distribution of the nitric oxide nightglow was measured with an ultraviolet spectrometer on board Pioneer Venus, in order to study the effects of the distribution on the Venus nightside lower thermosphere transport properties. Limb profiles were obtained with an 8 ms integration period on several orbits near periapsis. The observations were made between P minus 2 min and P plus 4 min, where altitude ranges between 150 and 350 km, and latitude varies from 24 degrees N to 9 degrees S. A method independent of the spacecraft attitude data was used to fit the observed limb profiles, and to find the altitude of the maximum of the layer (115 plus or minus 2 km), and the topside scale height (about 3 km). It is shown that downward transport by diffusion alone is not sufficient, and if vertical motion is parameterized by eddy diffusion, an eddy diffusion coefficient is deduced from the altitude of the layer.

Predictive model to describe water migration in cellular solid foods during storage.

PubMed

Voogt, Juliën A; Hirte, Anita; Meinders, Marcel B J

2011-11-01

Water migration in cellular solid foods during storage causes loss of crispness. To improve crispness retention, physical understanding of this process is needed. Mathematical models are suitable tools to gain this physical knowledge. Water migration in cellular solid foods involves migration through both the air cells and the solid matrix. For systems in which the water migration distance is large compared with the cell wall thickness of the solid matrix, the overall water flux through the system is dominated by the flux through the air. For these systems, water migration can be approximated well by a Fickian diffusion model. The effective diffusion coefficient can be expressed in terms of the material properties of the solid matrix (i.e. the density, sorption isotherm and diffusion coefficient of water in the solid matrix) and the morphological properties of the cellular structure (i.e. water vapour permeability and volume fraction of the solid matrix). The water vapour permeability is estimated from finite element method modelling using a simplified model for the cellular structure. It is shown that experimentally observed dynamical water profiles of bread rolls that differ in crust permeability are predicted well by the Fickian diffusion model. Copyright © 2011 Society of Chemical Industry.

Electrostatic coupling between DNA and its counterions modulates the observed translational diffusion coefficients.

PubMed

Stellwagen, Earle; Stellwagen, Nancy C

2015-09-01

Free solution capillary electrophoresis (CE) is a useful technique for measuring the translational diffusion coefficients of charged analytes. The measurements are relatively fast if the polarity of the electric field is reversed to drive the analyte back and forth past the detection window during each run. We have tested the validity of the resulting diffusion coefficients using double-stranded DNA molecules ranging in size from 20 to 960 base pairs as the model system. The diffusion coefficients of small DNAs are equal to values in the literature measured by other techniques. However, the diffusion coefficients of DNA molecules larger than ∼30 base pairs are anomalously high and deviate increasingly from the literature values with increasing DNA molar mass. The anomalously high diffusion coefficients are due to electrostatic coupling between the DNA and its counterions. As a result, the measured diffusion coefficients vary with the diffusion coefficient of the counterion, as well as with cation concentration and electric field strength. These effects can be reduced or eliminated by measuring apparent diffusion coefficients of the DNA at several different electric field strengths and extrapolating the results to zero electric field.

Open-tube diffusion techniques for InP/LnGaAs heterojunctior bipolar transistors

NASA Astrophysics Data System (ADS)

Schuitemaker, P.; Houston, P. A.

1986-11-01

Open-tube diffusion techniques used between 450 and 600° C are described which involve the supply of diffusant from a vapour source (via a solution) and a solid evaporated metal source. Investigations of Zn into InP and InGaAs(P) have been undertaken using both sources. SIMS profile analyses show that in the case of the vapour source the profiles indicate a concentration-dependent diffusion coefficient while the solid source diffusions can be well described by a Gaussian-type profile. The usefulness of the vapour source method has been demonstrated in the fabrication of bipolar transistors which exhibit good d.c. characteristics. The solid source method is limited by the slow diffusion velocity and more gradual profile. The InGaAs(P)/InP materials system has important applications in optical communications and future high speed microwave and switching devices. Useful technologies allied to the introduction of impurities into Si by diffusion, have gradually been emerging for use in the III-V semiconductor family. Closed tube systems1 have been used in order to contain the volatile group V species and prevent surface erosion. In addition, simpler open tube systems2,3 have been developed that maintain a sufficient overpressure of the group V element. Zn and Cd p-dopants have been studied extensively because of the volatility and relatively large diffusion rates in III-V semiconductors. Opentube diffusion into both InP and InGaAs2-6 has been studied but little detail has appeared concerning InGaAs and InGaAsP. In this paper we describe a comprehensive study of the diffusion of Zn into InP and InGaAs(P) using both open-tube vapour source and a Au/Zn/Au evaporated solid source with SiNx acting both as a mask and also an encapsulant to prevent loss of Zn and decomposition of the substrate material. The techniques have been successfully applied to the fabrication of InP/lnGaAs heterojunction bipolar transistors which show good dc characteristics. Reference to InGaAs in the text implies the InP lattice-matched composition In0.53Ga0.47As.

Diffusional dynamics of an active rhodamine-labeled 1,4-dihydropyridine in sarcolemmal lipid multibilayers.

PubMed Central

Mason, R P; Chester, D W

1989-01-01

A "membrane bilayer pathway" model, involving ligand partition into the bilayer, lateral diffusion, and receptor binding has been invoked to describe the 1,4-dihydropyridine (DHP) calcium channel antagonist receptor binding mechanism. In an earlier study (Chester et al. 1987. Biophys. J. 52:1021-1030), the diffusional component of this model was examined using an active fluorescence labeled DHP calcium channel antagonist, nisoldipine-lissamine rhodamine B (Ns-R), in purified cardiac sarcolemmal (CSL) lipid multibilayers. Diffusion coefficient measurements on membrane-bound drug and phospholipid at maximum bilayer hydration yielded similar values (3.8 x 10(-8) cm2/s). However, decreases in bilayer hydration resulted in dramatically reduced diffusion coefficient values for both probes with substantially greater impact on Ns-R diffusion. These data suggested that hydration dependent diffusional differences could be a function of relative probe location along the bilayer normal. In this communication, we have addressed the relative effect of the rhodamine substituent on Ns-R diffusion complex by examining the diffusional dynamics of free rhodamine B under the same conditions used to evaluate Ns-R complex and phospholipid diffusion. X-ray diffraction studies were performed to determine the Ns-R location in the membrane and model the CSL lipid bilayer profile structure to give a rationale for the differences in probe diffusional dynamics as a function of interbilayer water space. PMID:2611332

Effects of integration time on in-water radiometric profiles.

PubMed

D'Alimonte, Davide; Zibordi, Giuseppe; Kajiyama, Tamito

2018-03-05

This work investigates the effects of integration time on in-water downward irradiance E d , upward irradiance E u and upwelling radiance L u profile data acquired with free-fall hyperspectral systems. Analyzed quantities are the subsurface value and the diffuse attenuation coefficient derived by applying linear and non-linear regression schemes. Case studies include oligotrophic waters (Case-1), as well as waters dominated by Colored Dissolved Organic Matter (CDOM) and Non-Algal Particles (NAP). Assuming a 24-bit digitization, measurements resulting from the accumulation of photons over integration times varying between 8 and 2048ms are evaluated at depths corresponding to: 1) the beginning of each integration interval (Fst); 2) the end of each integration interval (Lst); 3) the averages of Fst and Lst values (Avg); and finally 4) the values weighted accounting for the diffuse attenuation coefficient of water (Wgt). Statistical figures show that the effects of integration time can bias results well above 5% as a function of the depth definition. Results indicate the validity of the Wgt depth definition and the fair applicability of the Avg one. Instead, both the Fst and Lst depths should not be adopted since they may introduce pronounced biases in E u and L u regression products for highly absorbing waters. Finally, the study reconfirms the relevance of combining multiple radiometric casts into a single profile to increase precision of regression products.

Permeation across hydrated DPPC lipid bilayers: simulation of the titrable amphiphilic drug valproic acid.

PubMed

Ulander, Johan; Haymet, A D J

2003-12-01

Valproic acid is a short branched fatty acid used as an anticonvulsant drug whose therapeutic action has been proposed to arise from membrane-disordering properties. Static and kinetic properties of valproic acid interacting with fully hydrated dipalmitoyl phosphatidylcholine lipid bilayers are studied using molecular-dynamics simulations. We calculate spatially resolved free energy profiles and local diffusion coefficients using the distance between the bilayer and valproic acid respective centers-of-mass along the bilayer normal as reaction coordinate. To investigate the pH dependence, we calculate profiles for the neutral valproic acid as well as its water-soluble anionic conjugate base valproate. The local diffusion constants for valproate/valproic acid along the bilayer normal are found to be approximately 10(-6) to 10(-5) cm2 s(-1). Assuming protonation of valproic acid upon association with--or insertion into--the lipid bilayer, we calculate the permeation coefficient to be approximately 2.0 10(-3) cm s(-1), consistent with recent experimental estimates of fast fatty acid transport. The ability of the lipid bilayer to sustain local defects such as water intrusions stresses the importance of going beyond mean field and taking into account correlation effects in theoretical descriptions of bilayer translocation processes.

Radial mixing in turbomachines

NASA Astrophysics Data System (ADS)

Segaert, P.; Hirsch, Ch.; Deruyck, J.

1991-03-01

A method for computing the effects of radial mixing in a turbomachinery blade row has been developed. The method fits in the framework of a quasi-3D flow computation and hence is applied in a corrective fashion to through flow distributions. The method takes into account both secondary flows and turbulent diffusion as possible sources of mixing. Secondary flow velocities determine the magnitude of the convection terms in the energy redistribution equation while a turbulent diffusion coefficient determines the magnitude of the diffusion terms. Secondary flows are computed by solving a Poisson equation for a secondary streamfunction on a transversal S3-plane, whereby the right-hand side axial vorticity is composed of different contributions, each associated to a particular flow region: inviscid core flow, end-wall boundary layers, profile boundary layers and wakes. The turbulent mixing coefficient is estimated by a semi-empirical correlation. Secondary flow theory is applied to the VUB cascade testcase and comparisons are made between the computational results and the extensive experimental data available for this testcase. This comparison shows that the secondary flow computations yield reliable predictions of the secondary flow pattern, both qualitatively and quantitatively, taking into account the limitations of the model. However, the computations show that use of a uniform mixing coefficient has to be replaced by a more sophisticated approach.

Effects of inlet flow field conditions on the performance of centrifugal compressor diffusers: Part 1 -- Discrete-passage diffuser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filipenco, V.G.; Deniz, S.; Johnston, J.M.

2000-01-01

This is Part 1 of a two-part paper considering the performance of radial diffusers for use in a high-performance centrifugal compressor. Part 1 reports on discrete-passage diffusers, while Part 2 describes a test of a straight-channel diffuser designed for equivalent duty. Two builds of discrete-passage diffuser were tested, with 30 and 38 separate passages. Both the 30 and 38 passage diffusers investigated showed comparable range of unstalled operation and similar level of overall diffuser pressure recovery. The paper concentrates on the influence of inlet flow conditions on the pressure recovery and operating range of radial diffusers for centrifugal compressor stages.more » The flow conditions examined include diffuser inlet Mach number, flow angle, blockage, and axial flow nonuniformity. The investigation was carried out in a specially built test facility, designed to provide a controlled inlet flow field to the test diffusers. The facility can provide a wide range of diffuser inlet velocity profile distortion and skew with Mach numbers up to unity and flow angles of 63 to 75 deg from the radical direction. The consequences of different averaging methods for the inlet total pressure distributions, which are needed in the definition of diffuser pressure recovery coefficient for nonuniform diffuser inlet conditions, were also assessed. The overall diffuser pressure recovery coefficient, based on suitably averaged inlet total pressure, was found to correlate well with the momentum-averaged flow angle into the diffuser. It is shown that the generally accepted sensitivity of diffuser pressure recovery performance to inlet flow distortion and boundary layer blockage can be largely attributed to inappropriate quantification of the average dynamic pressure at diffuser inlet. Use of an inlet dynamic pressure based on availability or mass-averaging in combination with definition of inlet flow angle based on mass average of the radial and tangential velocity at diffuser inlet removes this sensitivity.« less

The role of intra-NAPL diffusion on mass transfer from MGP residuals

NASA Astrophysics Data System (ADS)

Shafieiyoun, Saeid; Thomson, Neil R.

2018-06-01

An experimental and computational study was performed to investigate the role of multi-component intra-NAPL diffusion on NAPL-water mass transfer. Molecular weight and the NAPL component concentrations were determined to be the most important parameters affecting intra-NAPL diffusion coefficients. Four NAPLs with different viscosities but the same quantified mass were simulated. For a spherical NAPL body, a combination of NAPL properties and interphase mass transfer rate can result in internal diffusion limitations. When the main intra-NAPL diffusion coefficients are in the range of self-diffusion coefficients (10-5 to 10-6 cm2/s), dissolution is not limited by internal diffusion except for high mass transfer rate coefficients (>180 cm/day). For a complex and relatively high viscous NAPL (>50 g/(cm s)), smaller intra-NAPL diffusion coefficients (<10-8) are expected and even low mass transfer rate coefficients ( 6 cm/day) can result in diffusion-limited dissolution.

Study of ocular transport of drugs released from an intravitreal implant using magnetic resonance imaging.

PubMed

Kim, Hyuncheol; Lizak, Martin J; Tansey, Ginger; Csaky, Karl G; Robinson, Michael R; Yuan, Peng; Wang, Nam Sun; Lutz, Robert J

2005-02-01

Ensuring optimum delivery of therapeutic agents in the eye requires detailed information about the transport mechanisms and elimination pathways available. This knowledge can guide the development of new drug delivery devices. In this study, we investigated the movement of a drug surrogate, Gd-DTPA (Magnevist) released from a polymer-based implant in rabbit vitreous using T1-weighted magnetic resonance imaging (MRI). Intensity values in the MRI data were converted to concentration by comparison with calibration samples. Concentration profiles approaching pseudosteady state showed gradients from the implant toward the retinal surface, suggesting that diffusion was occurring into the retinal-choroidal-scleral (RCS) membrane. Gd-DTPA concentration varied from high values near the implant to lower values distal to the implant. Such regional concentration differences throughout the vitreous may have clinical significance when attempting to treat ubiquitous eye diseases using a single positional implant. We developed a finite element mathematical model of the rabbit eye and compared the MRI experimental concentration data with simulation concentration profiles. The model utilized a diffusion coefficient of Gd-DTPA in the vitreous of 2.8 x 10(-6) cm2 s(-1) and yielded a diffusion coefficient for Gd-DTPA through the simulated composite posterior membrane (representing the retina-choroidsclera membrane) of 6.0 x 10(-8) cm2 s(-1). Since the model membrane was 0.03-cm thick, this resulted in an effective membrane permeability of 2.0 x 10(-6) cm s(-1). Convective movement of Gd-DTPA was shown to have minimal effect on the concentration profiles since the Peclet number was 0.09 for this system.

Diffusion of major and trace elements in natural silicate melts as a tool to investigate timescales in magma mixing

NASA Astrophysics Data System (ADS)

González-García, Diego; Zezza, Angela; Behrens, Harald; Vetere, Francesco; Petrelli, Maurizio; Morgavi, Daniele; Perugini, Diego

2016-04-01

New melt injection into a shallow magma chamber is regarded as one of the potential triggers for explosive volcanic eruptions. Chemical diffusion occurring between the two mixing melts is a time-dependent process, and thus has the potential to shed light on the timescales involved in magma mixing events leading to an eruption. In order to achieve this, a complete database of diffusion coefficients in natural melts is a necessary prerequisite. We have carried out a set of 12 diffusion couple experiments in order to determine diffusion coefficients (D) of major and trace elements in two natural silicate melts. Two end-members from the Vulcano island (Aeolian archipelago, Italy) have been chosen for the experiments: a shoshonite (Vulcanello lava platform) and a rhyolitic obsidian (Pietre Cotte lava flow, La Fossa cone). Glasses from each end-member with added water contents of 0 wt%, 1 wt% and 2 wt% were produced in an Internally Heated Pressure Vessel (IHPV). Two glass cylinders with similar water content but different base composition are inserted in Au-Pd capsules and experiments are run in the IHPV at 1200° C with pressure from 0.5 to 3 kbar. Experiment capsules are rapidly quenched and analyzed by FTIR, EPMA and LA-ICP-MS for H2O, major and trace elements, respectively, along 2 mm linear profiles extending across the interface. A Boltzmann-Matano approach is used to obtain concentration-dependent diffusivities. The obtained concentration-distance profiles are asymmetric and extend deeper into the shoshonite relative to the rhyolite, indicating that diffusion is slower in the latter. Results show that diffusivities are notably accelerated by the presence of H2O in the melt. Experiments performed by using water-free glass show diffusivities one order of magnitude lower compared to glasses containing up to 2 wt% H2O. The effect of pressure, in the investigated range, is negligible and falls within measurement error. Among major elements, Si and Ti are the slowest diffusing components, while Na is the fastest. Uphill diffusion minima are observed in Al, Na and some trace elements (Y, Nb, Pb). In contrast to other trace elements, light REE show prominent minima next to the interface between the two melts, with the minimum depth diminishing towards HREE.

Microimaging of transient guest profiles to monitor mass transfer in nanoporous materials

NASA Astrophysics Data System (ADS)

Kärger, Jörg; Binder, Tomas; Chmelik, Christian; Hibbe, Florian; Krautscheid, Harald; Krishna, Rajamani; Weitkamp, Jens

2014-04-01

The intense interactions of guest molecules with the pore walls of nanoporous materials is the subject of continued fundamental research. Stimulated by their thermal energy, the guest molecules in these materials are subject to a continuous, irregular motion, referred to as diffusion. Diffusion, which is omnipresent in nature, influences the efficacy of nanoporous materials in reaction and separation processes. The recently introduced techniques of microimaging by interference and infrared microscopy provide us with a wealth of information on diffusion, hitherto inaccessible from commonly used techniques. Examples include the determination of surface barriers and the sticking coefficient's analogue, namely the probability that, on colliding with the particle surface, a molecule may continue its diffusion path into the interior. Microimaging is further seen to open new vistas in multicomponent guest diffusion (including the detection of a reversal in the preferred diffusion pathways), in guest-induced phase transitions in nanoporous materials and in matching the results of diffusion studies under equilibrium and non-equilibrium conditions.

Dynamics of A + B --> C reaction fronts in the presence of buoyancy-driven convection.

PubMed

Rongy, L; Trevelyan, P M J; De Wit, A

2008-08-22

The dynamics of A+B-->C fronts in horizontal solution layers can be influenced by buoyancy-driven convection as soon as the densities of A, B, and C are not all identical. Such convective motions can lead to front propagation even in the case of equal diffusion coefficients and initial concentration of reactants for which reaction-diffusion (RD) scalings predict a nonmoving front. We show theoretically that the dynamics in the presence of convection can in that case be predicted solely on the basis of the knowledge of the one-dimensional RD density profile across the front.

Effective diffusion coefficient including the Marangoni effect

NASA Astrophysics Data System (ADS)

Kitahata, Hiroyuki; Yoshinaga, Natsuhiko

2018-04-01

Surface-active molecules supplied from a particle fixed at the water surface create a spatial gradient of the molecule concentration, resulting in Marangoni convection. Convective flow transports the molecules far from the particle, enhancing diffusion. We analytically derive the effective diffusion coefficient associated with the Marangoni convection rolls. The resulting estimated effective diffusion coefficient is consistent with our numerical results and the apparent diffusion coefficient measured in experiments.

A Numerical Method for the Simulation of Skew Brownian Motion and its Application to Diffusive Shock Acceleration of Charged Particles

NASA Astrophysics Data System (ADS)

McEvoy, Erica L.

Stochastic differential equations are becoming a popular tool for modeling the transport and acceleration of cosmic rays in the heliosphere. In diffusive shock acceleration, cosmic rays diffuse across a region of discontinuity where the up- stream diffusion coefficient abruptly changes to the downstream value. Because the method of stochastic integration has not yet been developed to handle these types of discontinuities, I utilize methods and ideas from probability theory to develop a conceptual framework for the treatment of such discontinuities. Using this framework, I then produce some simple numerical algorithms that allow one to incorporate and simulate a variety of discontinuities (or boundary conditions) using stochastic integration. These algorithms were then modified to create a new algorithm which incorporates the discontinuous change in diffusion coefficient found in shock acceleration (known as Skew Brownian Motion). The originality of this algorithm lies in the fact that it is the first of its kind to be statistically exact, so that one obtains accuracy without the use of approximations (other than the machine precision error). I then apply this algorithm to model the problem of diffusive shock acceleration, modifying it to incorporate the additional effect of the discontinuous flow speed profile found at the shock. A steady-state solution is obtained that accurately simulates this phenomenon. This result represents a significant improvement over previous approximation algorithms, and will be useful for the simulation of discontinuous diffusion processes in other fields, such as biology and finance.

Resolution study of imaging in nanoparticle optical phantoms

NASA Astrophysics Data System (ADS)

Ortiz-Rascón, E.; Bruce, N. C.; Flores-Flores, J. O.; Sato-Berru, R.

2011-08-01

We present results of resolution and optical characterization studies of silicon dioxide nanoparticle solutions. These phantoms consist of spherical particles with a mean controlled diameter of 168 and 429 nm. The importance of this work lies in using these solutions to develop phantoms with optical properties that closely match those of human breast tissue at near-IR wavelengths, and also to compare different resolution criteria for imaging studies at these wavelengths. Characterization involves illuminating the solution with a laser beam transmitted through a recipient of known width containing the solution. Resulting intensity profiles from the light spot are measured as function of the detector position. Measured intensity profiles were fitted to the calculated profiles obtained from diffusion theory, using the method of images. Fitting results give us the absorption and transport scattering coefficients. These coefficients can be modified by changing the particle concentration of the solution. We found that these coefficients are the same order of magnitude as those of human tissue reported in published studies. The resolution study involves measuring the edge response function (ERF) for a mask embedded on the nanoparticle solutions and fitting it to the calculated ERF, obtaining the resolution for the Hebden, Sparrow and Bentzen criteria.

ULF wave analysis and radial diffusion calculation using a global MHD model for the 17 March 2013 and 2015 storms

NASA Astrophysics Data System (ADS)

Li, Zhao; Hudson, Mary; Patel, Maulik; Wiltberger, Michael; Boyd, Alex; Turner, Drew

2017-07-01

The 17 March 2015 St. Patrick's Day Storm is the largest geomagnetic storm to date of Solar Cycle 24, with a Dst of -223 nT. The magnetopause moved inside geosynchronous orbit under high solar wind dynamic pressure and strong southward interplanetary magnetic field Bz causing loss; however, a subsequent drop in pressure allowed for rapid rebuilding of the radiation belts. The 17 March 2013 storm also shows similar effects on outer zone electrons: first, a rapid dropout due to inward motion of the magnetopause followed by rapid increase in flux above the prestorm level early in the recovery phase and a slow increase over the next 12 days. These phases can be seen in temporal evolution of the electron phase space density measured by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instruments on Van Allen Probes. Using the Lyon-Fedder-Mobarry global MHD model driven by upstream solar wind measurements, we simulated both St. Patrick's Day 2013 and 2015 events, analyzing Lyon-Fedder-Mobarry electric and magnetic fields to calculate radial diffusion coefficients. These coefficients have been implemented in a radial diffusion code, using the measured electron phase space density following the local heating as the initial radial profile and outer boundary condition for subsequent temporal evolution over the next 12 days, beginning 18 March. Agreement with electron phase space density at 1000 MeV/G measured by the MagEIS component of the ECT instrument suite on Van Allen Probes was much improved using radial diffusion coefficients from the MHD simulations relative to coefficients parameterized by a global geomagnetic activity index.

Inventory and vertical migration of ¹³⁷Cs in Spanish mainland soils.

PubMed

Legarda, F; Romero, L M; Herranz, M; Barrera, M; Idoeta, R; Valiño, F; Olondo, C; Caro, A

2011-06-01

In this study the total activity of (137)Cs deposited per unit area over the Spanish peninsular territory was analysed using a 150 × 150 km(2) mesh grid, with samples taken from 29 points. The deposited activities ranged between 251 and 6074 Bq/m(2). A linear relationship was obtained between these values and the mean annual rainfall at each sampling point which allowed a map to be drawn, using GIS software, which shows the distribution of total deposited (137)Cs activity across the Spanish mainland. At twelve of these sampling points the vertical migration profile of (137)Cs was obtained. These profiles are separated into two groups with different behaviour, one of which includes clay and loam soils and the other containing sandy soils. For both groups of profiles the parameters of the convective-diffusive model, which describes the vertical migration of (137)Cs in the soil, v (apparent convection velocity) and D (apparent diffusion coefficient) were calculated. Copyright © 2011 Elsevier Ltd. All rights reserved.

Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR.

PubMed

Tansel, Berrin; Lee, Mengshan; Tansel, Derya Z

2013-08-15

First order removal rates for 15 polyaromatic hydrocarbons (PAHs) in soil, sediments and mangrove leaves were compared in relation to the parameters used in fate transport analyses (i.e., octanol-water partition coefficient, organic carbon-water partition coefficient, solubility, diffusivity in water, HOMO-LUMO gap, molecular size, molecular aspect ratio). The quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) showed that the rate of disappearance of PAHs is correlated with their diffusivities in water as well as molecular volumes in different media. Strong correlations for the rate of disappearance of PAHs in sediments could not be obtained in relation to most of the parameters evaluated. The analyses showed that the QSAR and QSPR correlations developed for removal rates of PAHs in soils would not be adequate for sediments and plant tissues. Copyright © 2013 Elsevier Ltd. All rights reserved.

Modeling and experiments for the time-dependent diffusion coefficient during methane desorption from coal

NASA Astrophysics Data System (ADS)

Cheng-Wu, Li; Hong-Lai, Xue; Cheng, Guan; Wen-biao, Liu

2018-04-01

Statistical analysis shows that in the coal matrix, the diffusion coefficient for methane is time-varying, and its integral satisfies the formula μt κ /(1 + β κ ). Therefore, a so-called dynamic diffusion coefficient model (DDC model) is developed. To verify the suitability and accuracy of the DDC model, a series of gas diffusion experiments were conducted using coal particles of different sizes. The results show that the experimental data can be accurately described by the DDC and bidisperse models, but the fit to the DDC model is slightly better. For all coal samples, as time increases, the effective diffusion coefficient first shows a sudden drop, followed by a gradual decrease before stabilizing at longer times. The effective diffusion coefficient has a negative relationship with the size of the coal particle. Finally, the relationship between the constants of the DDC model and the effective diffusion coefficient is discussed. The constant α (μ/R 2 ) denotes the effective coefficient at the initial time, and the constants κ and β control the attenuation characteristic of the effective diffusion coefficient.

Evaluation of in vitro percutaneous absorption of lorazepam and clonazepam from hydro-alcoholic gel formulations.

PubMed

Puglia, C; Bonina, F; Trapani, G; Franco, M; Ricci, M

2001-10-09

Clonazepam and lorazepam are two anxiolytics, antidepressant agents, having suitable features for transdermal delivery. The objectives of this study were to evaluate the in vitro percutaneous absorption of these drugs through excised human skin (stratum corneum and epidermis, SCE) and to determine their in vitro permeation behavior from a series of hydro-alcoholic gel formulations containing various enhancing agents. The best permeation profile was obtained for both drugs applying them together with Azone in combination with propylene glycol (PG): these enhancers were able to increase the clonazepam and lorazepam percutaneous fluxes at steady-state about threefold, compared to the free enhancer formulations (Control). To explain the mechanism of the used promoters, the benzodiazepine diffusion and partitioning coefficients from the gel containing the enhancers were calculated. The results indicated that the Azone in combination with PG could act by increasing the benzodiazepine diffusion coefficients, Transcutol increased only the SC/vehicle partition coefficients, limonene in combination with PG appeared to increase both partition and diffusion coefficients moderately, while PG did not increase both the parameters. Furthermore, to evaluate the potential application of tested benzodiazepine formulations containing Azone in combination with PG using the flux values from the in vitro experiments, the corresponding steady-state plasma concentrations (C(SS)) were calculated. The obtained calculated C(SS) values are within the lorazepam therapeutic range and suggest that transdermal delivery of this drug could be regarded as feasible.

Continuous Diffusion Model for Concentration Dependence of Nitroxide EPR Parameters in Normal and Supercooled Water.

PubMed

Merunka, Dalibor; Peric, Miroslav

2017-05-25

Electron paramagnetic resonance (EPR) spectra of radicals in solution depend on their relative motion, which modulates the Heisenberg spin exchange and dipole-dipole interactions between them. To gain information on radical diffusion from EPR spectra demands both reliable spectral fitting to find the concentration coefficients of EPR parameters and valid expressions between the concentration and diffusion coefficients. Here, we measured EPR spectra of the 14 N- and 15 N-labeled perdeuterated TEMPONE radicals in normal and supercooled water at various concentrations. By fitting the EPR spectra to the functions based on the modified Bloch equations, we obtained the concentration coefficients for the spin dephasing, coherence transfer, and hyperfine splitting parameters. Assuming the continuous diffusion model for radical motion, the diffusion coefficients of radicals were calculated from the concentration coefficients using the standard relations and the relations derived from the kinetic equations for the spin evolution of a radical pair. The latter relations give better agreement between the diffusion coefficients calculated from different concentration coefficients. The diffusion coefficients are similar for both radicals, which supports the presented method. They decrease with lowering temperature slower than is predicted by the Stokes-Einstein relation and slower than the rotational diffusion coefficients, which is similar to the diffusion of water molecules in supercooled water.

Anisotropic diffusion of fluorescently labeled ATP in rat cardiomyocytes determined by raster image correlation spectroscopy

PubMed Central

Vendelin, Marko; Birkedal, Rikke

2008-01-01

A series of experimental data points to the existence of profound diffusion restrictions of ADP/ATP in rat cardiomyocytes. This assumption is required to explain the measurements of kinetics of respiration, sarcoplasmic reticulum loading with calcium, and kinetics of ATP-sensitive potassium channels. To be able to analyze and estimate the role of intracellular diffusion restrictions on bioenergetics, the intracellular diffusion coefficients of metabolites have to be determined. The aim of this work was to develop a practical method for determining diffusion coefficients in anisotropic medium and to estimate the overall diffusion coefficients of fluorescently labeled ATP in rat cardiomyocytes. For that, we have extended raster image correlation spectroscopy (RICS) protocols to be able to discriminate the anisotropy in the diffusion coefficient tensor. Using this extended protocol, we estimated diffusion coefficients of ATP labeled with the fluorescent conjugate Alexa Fluor 647 (Alexa-ATP). In the analysis, we assumed that the diffusion tensor can be described by two values: diffusion coefficient along the myofibril and that across it. The average diffusion coefficients found for Alexa-ATP were as follows: 83 ± 14 μm2/s in the longitudinal and 52 ± 16 μm2/s in the transverse directions (n = 8, mean ± SD). Those values are ∼2 (longitudinal) and ∼3.5 (transverse) times smaller than the diffusion coefficient value estimated for the surrounding solution. Such uneven reduction of average diffusion coefficient leads to anisotropic diffusion in rat cardiomyocytes. Although the source for such anisotropy is uncertain, we speculate that it may be induced by the ordered pattern of intracellular structures in rat cardiomyocytes. PMID:18815224

Fluid self-diffusion in Scots pine sapwood tracheid cells.

PubMed

Johannessen, Espen H; Hansen, Eddy W; Rosenholm, Jarl B

2006-02-09

The self-diffusion coefficients of water and toluene in Scots pine sapwood was measured using low field pulsed field gradient nuclear magnetic resonance (PFG-NMR). Wood chips of 8 mm diameter were saturated with the respective liquids, and liquid self-diffusion was then traced in one dimension orthogonal to the tracheid cell walls in the wood's radial direction. The experimental echo attenuation curves were exponential, and characteristic self-diffusion coefficients were produced for diffusion times spanning from very short times to times on the order of magnitude of seconds. Observed self-diffusion coefficients were decaying asymptotically as a function of diffusion time, an effect which was ascribed to the cell walls' restriction on confined liquid diffusion. The observed self-diffusion behavior in Scots pine sapwood was compared to self-diffusion coefficients obtained from simulations of diffusion in a square. Principles of molecular displacements in confined geometries were used for elucidating the wood's cellular structure from the observed diffusion coefficients. The results were compared with a mathematical model for diffusion between parallel planes.

On time-dependent diffusion coefficients arising from stochastic processes with memory

NASA Astrophysics Data System (ADS)

Carpio-Bernido, M. Victoria; Barredo, Wilson I.; Bernido, Christopher C.

2017-08-01

Time-dependent diffusion coefficients arise from anomalous diffusion encountered in many physical systems such as protein transport in cells. We compare these coefficients with those arising from analysis of stochastic processes with memory that go beyond fractional Brownian motion. Facilitated by the Hida white noise functional integral approach, diffusion propagators or probability density functions (pdf) are obtained and shown to be solutions of modified diffusion equations with time-dependent diffusion coefficients. This should be useful in the study of complex transport processes.

Estimating the Diffusion Coefficients of Sugars Using Diffusion Experiments in Agar-Gel and Computer Simulations.

PubMed

Miyamoto, Shuichi; Atsuyama, Kenji; Ekino, Keisuke; Shin, Takashi

2018-01-01

The isolation of useful microbes is one of the traditional approaches for the lead generation in drug discovery. As an effective technique for microbe isolation, we recently developed a multidimensional diffusion-based gradient culture system of microbes. In order to enhance the utility of the system, it is favorable to have diffusion coefficients of nutrients such as sugars in the culture medium beforehand. We have, therefore, built a simple and convenient experimental system that uses agar-gel to observe diffusion. Next, we performed computer simulations-based on random-walk concepts-of the experimental diffusion system and derived correlation formulas that relate observable diffusion data to diffusion coefficients. Finally, we applied these correlation formulas to our experimentally-determined diffusion data to estimate the diffusion coefficients of sugars. Our values for these coefficients agree reasonably well with values published in the literature. The effectiveness of our simple technique, which has elucidated the diffusion coefficients of some molecules which are rarely reported (e.g., galactose, trehalose, and glycerol) is demonstrated by the strong correspondence between the literature values and those obtained in our experiments.

Ge auto-doping and out-diffusion in InGaP grown on Ge substrate and their effects on the ordering of InGaP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Hong-Ming; Ho, Hao-I; Tsai, Shi-Jane

2016-03-21

We report on the Ge auto-doping and out-diffusion in InGaP epilayer with Cu-Pt ordering grown on 4-in. Ge substrate. Ge profiles determined from secondary ion mass spectrometry indicate that the Ge out-diffusion depth is within 100 nm. However, the edge of the wafer suffers from stronger Ge gas-phase auto-doping than the center, leading to ordering deterioration in the InGaP epilayer. In the edge, we observed a residual Cu-Pt ordering layer left beneath the surface, suggesting that the ordering deterioration takes place after the deposition rather than during the deposition and In/Ga inter-diffusion enhanced by Ge vapor-phase auto-doping is responsible for themore » deterioration. We thus propose a di-vacancy diffusion model, in which the amphoteric Ge increases the di-vacancy density, resulting in a Ge density dependent diffusion. In the model, the In/Ga inter-diffusion and Ge out-diffusion are realized by the random hopping of In/Ga host atoms and Ge atoms to di-vacancies, respectively. Simulation based on this model well fits the Ge out-diffusion profiles, suggesting its validity. By comparing the Ge diffusion coefficient obtained from the fitting and the characteristic time constant of ordering deterioration estimated from the residual ordering layer, we found that the hopping rates of Ge and the host atoms are in the same order of magnitude, indicating that di-vacancies are bound in the vicinity of Ge atoms.« less

On the meaning of the diffusion layer thickness for slow electrode reactions.

PubMed

Molina, A; González, J; Laborda, E; Compton, R G

2013-02-21

A key concept underpinning electrochemical science is that of the diffusion layer - the zone of depletion around an electrode accompanying electrolysis. The size of this zone can be found either from the simulated or measured concentration profiles (yielding the 'true' diffusion layer thickness) or, in the case of the Nernst ('linear') diffusion layer by extrapolating the concentration gradient at the electrode surface to the distance at which the concentration takes its bulk value. The latter concept is very well developed in the case of fast (so-called reversible) electrode processes, however the study of the linear diffusion layer has received scant attention in the case of slow charge transfer processes, despite its study being of great interest in the analysis of the influence of different experimental variables which determine the electrochemical response. Analytical explicit solutions for the concentration profiles, surface concentrations and real and linear diffusion layers corresponding to the application of a potential step to a slow charge transfer process are presented. From these expressions the dependence of the diffusion layer thickness on the potential, pulse time, heterogeneous rate constant and ratio of bulk concentrations of electroactive species and of diffusion coefficients is quantified. A profound influence of the reversibility degree of the charge transfer on the diffusion layer thickness is clear, showing that for non-reversible processes the real and linear diffusion layers reveal a minimum thickness which coincides with the equilibrium potential of the redox couple in the former case and with the reversible half-wave potential in the latter one.

Effect of carbon ion irradiation on Ag diffusion in SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leng, Bin; Ko, Hyunseok; Gerczak, Tyler J.

Transport of Ag fission product through the silicon-carbide (SiC) diffusion barrier layer in TRISO fuel particles is of considerable interest given the application of this fuel type in high temperature gas-cooled reactor (HTGR) and other future reactor concepts. The reactor experiments indicate that radiation may play an important role in release of Ag; however so far the isolated effect of radiation on Ag diffusion has not been investigated in controlled laboratory experiments. In this study, we investigate the diffusion couples of Ag and polycrystalline 3C–SiC, as well as Ag and single crystalline 4H–SiC samples before and after irradiation with Cmore » 2+ ions. The diffusion couple samples were exposed to temperatures of 1500 °C, 1535 °C, and 1569 °C, and the ensuing diffusion profiles were analyzed by secondary ion mass spectrometry (SIMS). We found that diffusion coefficients calculated from these measurements indicate that Ag diffusion was greatly enhanced by carbon irradiation due to a combined effect of radiation damage on diffusion and the presence of grain boundaries in polycrystalline SiC samples.« less

Effect of carbon ion irradiation on Ag diffusion in SiC

DOE PAGES

Leng, Bin; Ko, Hyunseok; Gerczak, Tyler J.; ...

2015-11-14

Transport of Ag fission product through the silicon-carbide (SiC) diffusion barrier layer in TRISO fuel particles is of considerable interest given the application of this fuel type in high temperature gas-cooled reactor (HTGR) and other future reactor concepts. The reactor experiments indicate that radiation may play an important role in release of Ag; however so far the isolated effect of radiation on Ag diffusion has not been investigated in controlled laboratory experiments. In this study, we investigate the diffusion couples of Ag and polycrystalline 3C–SiC, as well as Ag and single crystalline 4H–SiC samples before and after irradiation with Cmore » 2+ ions. The diffusion couple samples were exposed to temperatures of 1500 °C, 1535 °C, and 1569 °C, and the ensuing diffusion profiles were analyzed by secondary ion mass spectrometry (SIMS). We found that diffusion coefficients calculated from these measurements indicate that Ag diffusion was greatly enhanced by carbon irradiation due to a combined effect of radiation damage on diffusion and the presence of grain boundaries in polycrystalline SiC samples.« less

Poisson-Boltzmann-Nernst-Planck model

NASA Astrophysics Data System (ADS)

Zheng, Qiong; Wei, Guo-Wei

2011-05-01

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.

Poisson-Boltzmann-Nernst-Planck model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng Qiong; Wei Guowei; Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan 48824

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species inmore » the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.« less

Poisson–Boltzmann–Nernst–Planck model

PubMed Central

Zheng, Qiong; Wei, Guo-Wei

2011-01-01

The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst–Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst–Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst–Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson–Boltzmann and Nernst–Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current–voltage (I–V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I–V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. PMID:21599038

Poisson-Boltzmann-Nernst-Planck model.

PubMed

Zheng, Qiong; Wei, Guo-Wei

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. © 2011 American Institute of Physics.

Study of diffusion coefficient of anhydrous trehalose glasses by using PFG-NMR spectroscopy

NASA Astrophysics Data System (ADS)

Kwon, Hyun-Joung; Takekawa, Reiji; Kawamura, Junichi; Tokuyama, Michio

2013-02-01

We investigated the temperature dependent long time self-diffusion coefficient of the anhydrous trehalose supercooled liquids by using pulsed field gradient nuclear magnetic resonance (PFG-NMR) spectroscopy. At the same temperature ranges, the diffusion coefficient convoluted from the α-relaxation time as Einstein-Smoluchowski relaxation, measured by using the dielectric loss spectroscopy are well overlapped with diffusion coefficients within experimental error. The temperature dependent diffusion coefficients obtained from different methods are normalized by fictive temperature and well satisfied the single master curve, proposed by Tokuyama.

Helium, Iron and Electron Particle Transport and Energy Transport Studies on the TFTR Tokamak

DOE R&D Accomplishments Database

Synakowski, E. J.; Efthimion, P. C.; Rewoldt, G.; Stratton, B. C.; Tang, W. M.; Grek, B.; Hill, K. W.; Hulse, R. A.; Johnson, D .W.; Mansfield, D. K.; McCune, D.; Mikkelsen, D. R.; Park, H. K.; Ramsey, A. T.; Redi, M. H.; Scott, S. D.; Taylor, G.; Timberlake, J.; Zarnstorff, M. C. (Princeton Univ., NJ (United States). Plasma Physics Lab.); Kissick, M. W. (Wisconsin Univ., Madison, WI (United States))

1993-03-01

Results from helium, iron, and electron transport on TFTR in L-mode and Supershot deuterium plasmas with the same toroidal field, plasma current, and neutral beam heating power are presented. They are compared to results from thermal transport analysis based on power balance. Particle diffusivities and thermal conductivities are radially hollow and larger than neoclassical values, except possibly near the magnetic axis. The ion channel dominates over the electron channel in both particle and thermal diffusion. A peaked helium profile, supported by inward convection that is stronger than predicted by neoclassical theory, is measured in the Supershot The helium profile shape is consistent with predictions from quasilinear electrostatic drift-wave theory. While the perturbative particle diffusion coefficients of all three species are similar in the Supershot, differences are found in the L-Mode. Quasilinear theory calculations of the ratios of impurity diffusivities are in good accord with measurements. Theory estimates indicate that the ion heat flux should be larger than the electron heat flux, consistent with power balance analysis. However, theoretical values of the ratio of the ion to electron heat flux can be more than a factor of three larger than experimental values. A correlation between helium diffusion and ion thermal transport is observed and has favorable implications for sustained ignition of a tokamak fusion reactor.

Stability of Zircon and its Isotopic Ratios in High-Temperature Fluids: Long-Term (4 months) Isotope Exchange Experiment at 850 °C and 50 MPa

NASA Astrophysics Data System (ADS)

Bindeman, Ilya N.; Schmitt, Axel K.; Lundstrom, Craig C.; Hervig, Richard L.

2018-05-01

Stability of zircon in hydrothermal fluids and vanishingly slow rates of diffusion identify zircon as a reliable recorder of its formation conditions in recent and ancient rocks. Debate, however, persists on how rapidly oxygen and key trace elements (e.g., Li, B, Pb) diffuse when zircon is exposed to hot aqueous fluids. Here, we report results of a nano- to micrometer-scale investigation of isotopic exchange using natural zircon from Mesa Falls Tuff (Yellowstone) treated with quartz-saturated, isotopically (18O, D, 7Li, and 11B) labeled water with a nominal δ18O value of +450‰ over 4 months at 850°C and 50 MPa. Frontside (crystal rim inwards) δ18O depth profiling of zircon by magnetic sector SIMS shows initially high but decreasing 18O/16O over a 130 nm non-Fickian profile, with a decay length comparable to the signal from surficial Au coating deposited onto zircon. In contrast, backside (crystal interior outwards) depth profiling on a 2-3 µm thick wafer cut and thinned from treated zircon by focused ion beam (FIB) milling lacks any significant increase in 18O/16O during penetration of the original surface layer. Near-surface time-of-flight (TOF-SIMS) frontside profiles of uncoated zircon from 4-month and 1-day-long experiments as well as untreated zircons display similar enrichments of 18O over a distance of 20 nm. All frontside 18O profiles are here interpreted as transient surface signals from nm-thick surface enrichment or contamination unrelated to diffusion. Likewise, frontside depth profiling of H, Li, and B isotopes are similar for long- and short-duration experiments. Additionally, surface U-Pb dating of zircon from the 4-month experiment returned U-Pb ages by depth profiling with 1 µm penetration that were identical to untreated samples. Frontside and backside depth-profiling thus demonstrate that diffusive 18O enrichment in the presence of H2O is much slower than predicted from experiments in Watson and Cherniak (1997). Instead, intracrystalline exchange of oxygen between fluid and zircon in wet experimental conditions with excess silica occurred over length-scales equivalent to those predicted for dry diffusion. Oxygen diffusion coefficients even under wet conditions and elevated temperatures (850 °C) are <1-3×10-23 m2/sec, underscoring a virtual lack of oxygen diffusion and an outstanding survivability of zircons

Investigating axial diffusion in cylindrical pores using confocal single-particle fluorescence correlation spectroscopy.

PubMed

Chen, Fang; Neupane, Bhanu; Li, Peiyuan; Su, Wei; Wang, Gufeng

2016-08-01

We explored the feasibility of using confocal fluorescence correlation spectroscopy to study small nanoparticle diffusion in hundred-nanometer-sized cylindrical pores. By modeling single particle diffusion in tube-like confined three-dimensional space aligned parallel to the confocal optical axis, we showed that two diffusion dynamics can be observed in both original intensity traces and the autocorrelation functions (ACFs): the confined two-dimensional lateral diffusion and the unconfined one-dimensional (1D) axial diffusion. The separation of the axial and confined lateral diffusion dynamics provides an opportunity to study diffusions in different dimensions separately. We further experimentally studied 45 nm carboxylated polystyrene particles diffusing in 300 nm alumina pores. The experimental data showed consistency with the simulation. To extract the accurate axial diffusion coefficient, we found that a 1D diffusion model with a Lorentzian axial collection profile needs to be used to analyze the experimental ACFs. The diffusion of the 45 nm nanoparticles in polyethyleneglycol-passivated 300 nm pores slowed down by a factor of ∼2, which can be satisfactorily explained by hydrodynamic frictions. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurements of ultrafast spin-profiles and spin-diffusion properties in the domain wall area at a metal/ferromagnetic film interface.

PubMed

Sant, T; Ksenzov, D; Capotondi, F; Pedersoli, E; Manfredda, M; Kiskinova, M; Zabel, H; Kläui, M; Lüning, J; Pietsch, U; Gutt, C

2017-11-08

Exciting a ferromagnetic material with an ultrashort IR laser pulse is known to induce spin dynamics by heating the spin system and by ultrafast spin diffusion processes. Here, we report on measurements of spin-profiles and spin diffusion properties in the vicinity of domain walls in the interface region between a metallic Al layer and a ferromagnetic Co/Pd thin film upon IR excitation. We followed the ultrafast temporal evolution by means of an ultrafast resonant magnetic scattering experiment in surface scattering geometry, which enables us to exploit the evolution of the domain network within a 1/e distance of 3 nm to 5 nm from the Al/FM film interface. We observe a magnetization-reversal close to the domain wall boundaries that becomes more pronounced closer to the Al/FM film interface. This magnetization-reversal is driven by the different transport properties of majority and minority carriers through a magnetically disordered domain network. Its finite lateral extension has allowed us to measure the ultrafast spin-diffusion coefficients and ultrafast spin velocities for majority and minority carriers upon IR excitation.

Analytic expressions for ULF wave radiation belt radial diffusion coefficients

PubMed Central

Ozeke, Louis G; Mann, Ian R; Murphy, Kyle R; Jonathan Rae, I; Milling, David K

2014-01-01

We present analytic expressions for ULF wave-derived radiation belt radial diffusion coefficients, as a function of L and Kp, which can easily be incorporated into global radiation belt transport models. The diffusion coefficients are derived from statistical representations of ULF wave power, electric field power mapped from ground magnetometer data, and compressional magnetic field power from in situ measurements. We show that the overall electric and magnetic diffusion coefficients are to a good approximation both independent of energy. We present example 1-D radial diffusion results from simulations driven by CRRES-observed time-dependent energy spectra at the outer boundary, under the action of radial diffusion driven by the new ULF wave radial diffusion coefficients and with empirical chorus wave loss terms (as a function of energy, Kp and L). There is excellent agreement between the differential flux produced by the 1-D, Kp-driven, radial diffusion model and CRRES observations of differential electron flux at 0.976 MeV—even though the model does not include the effects of local internal acceleration sources. Our results highlight not only the importance of correct specification of radial diffusion coefficients for developing accurate models but also show significant promise for belt specification based on relatively simple models driven by solar wind parameters such as solar wind speed or geomagnetic indices such as Kp. Key Points Analytic expressions for the radial diffusion coefficients are presented The coefficients do not dependent on energy or wave m value The electric field diffusion coefficient dominates over the magnetic PMID:26167440

Tensile Lattice Strain Accelerates Oxygen Surface Exchange and Diffusion in La1–xSrxCoO3−δ Thin Films

PubMed Central

2013-01-01

The influence of lattice strain on the oxygen exchange kinetics and diffusion in oxides was investigated on (100) epitaxial La1–xSrxCoO3−δ (LSC) thin films grown by pulsed laser deposition. Planar tensile and compressively strained LSC films were obtained on single-crystalline SrTiO3 and LaAlO3. 18O isotope exchange depth profiling with ToF-SIMS was employed to simultaneously measure the tracer surface exchange coefficient k* and the tracer diffusion coefficient D* in the temperature range 280–475 °C. In accordance with recent theoretical findings, much faster surface exchange (∼4 times) and diffusion (∼10 times) were observed for the tensile strained films compared to the compressively strained films in the entire temperature range. The same strain effect—tensile strain leading to higher k* and D*—was found for different LSC compositions (x = 0.2 and x = 0.4) and for surface-etched films. The temperature dependence of k* and D* is discussed with respect to the contributions of strain states, formation enthalpy of oxygen vacancies, and vacancy mobility at different temperatures. Our findings point toward the control of oxygen surface exchange and diffusion kinetics by means of lattice strain in existing mixed conducting oxides for energy conversion applications. PMID:23527691

Diffusion coefficient of the protein in various crystallization solutions: The key to growing high-quality crystals in space

NASA Astrophysics Data System (ADS)

Tanaka, Hiroaki; Takahashi, Sachiko; Yamanaka, Mari; Yoshizaki, Izumi; Sato, Masaru; Sano, Satoshi; Motohara, Moritoshi; Kobayashi, Tomoyuki; Yoshitomi, Susumu; Tanaka, Tetsuo; Fukuyama, Seijiro

2006-09-01

The diffusion coefficients of lysozyme and alpha-amylase were measured in the various polyethylene glycol (PEG) solutions. Obtained diffusion coefficients were studied with the viscosity coefficient of the solution. It was found that the diffusion process of the protein was suppressed with a factor of vγ, where ν is a relative viscosity coefficient of the PEG solution. The value of γ is -0.64 at PEG1500 for both proteins. The value increased to -0.48 at PEG8000 for lysozyme, while decreased to -0.72 for alpha-amylase. The equation of an approximate diffusion coefficient at certain PEG molecular weight and concentration was roughly obtained.

Chemistry and Formation of the Beilby Layer During Polishing of Fused Silica Glass

DOE PAGES

Suratwala, Tayyab; Steele, William; Wong, Lana; ...

2015-05-19

The chemical characteristics and the proposed formation mechanisms of the modified surface layer (called the Beilby layer) on polished fused silica glasses are described. Fused silica glass samples were polished using different slurries, polyurethane pads, and at different rotation rates. The concentration profiles of several key contaminants, such as Ce, K, and H, were measured in the near surface layer of the polished samples using Secondary Ion Mass Spectroscopy (SIMS). The penetration of K, originating from KOH used for pH control during polishing, decreased with increase in polishing material removal rate. In contrast, penetration of the Ce and H increasedmore » with increase in polishing removal rate. In addition, Ce penetration was largely independent of the other polishing parameters (e.g., particle size distribution and the properties of the polishing pad). The resulting K concentration depth profiles are described using a two-step diffusion process: (1) steady-state moving boundary diffusion (due to material removal during polishing) followed by (2) simple diffusion during ambient postpolishing storage. Using known alkali metal diffusion coefficients in fused silica glass, this diffusion model predicts concentration profiles that are consistent with the measured data at various polishing material removal rates. On the other hand, the observed Ce profiles are inconsistent with diffusion based transport. Rather we propose that Ce penetration is governed by the ratio of Ce–O–Si and Si–O–Si hydrolysis rates; where this ratio increases with interface temperature (which increases with polishing material removal rate) resulting in greater Ce penetration into the Beilby layer. Calculated Ce surface concentrations using this mechanism are in good agreement to the observed change in measured Ce surface concentrations with polishing material removal rate. In conclusion, these new insights into the chemistry of the Beilby layer, combined together with details of the single particle removal function during polishing, are used to develop a more detailed and quantitative picture of the polishing process and the formation of the Beilby layer.« less

Extracting surface diffusion coefficients from batch adsorption measurement data: application of the classic Langmuir kinetics model.

PubMed

Chu, Khim Hoong

2017-11-09

Surface diffusion coefficients may be estimated by fitting solutions of a diffusion model to batch kinetic data. For non-linear systems, a numerical solution of the diffusion model's governing equations is generally required. We report here the application of the classic Langmuir kinetics model to extract surface diffusion coefficients from batch kinetic data. The use of the Langmuir kinetics model in lieu of the conventional surface diffusion model allows derivation of an analytical expression. The parameter estimation procedure requires determining the Langmuir rate coefficient from which the pertinent surface diffusion coefficient is calculated. Surface diffusion coefficients within the 10 -9 to 10 -6  cm 2 /s range obtained by fitting the Langmuir kinetics model to experimental kinetic data taken from the literature are found to be consistent with the corresponding values obtained from the traditional surface diffusion model. The virtue of this simplified parameter estimation method is that it reduces the computational complexity as the analytical expression involves only an algebraic equation in closed form which is easily evaluated by spreadsheet computation.

Crossover from anomalous to normal diffusion in porous media

NASA Astrophysics Data System (ADS)

Aarão Reis, F. D. A.; di Caprio, Dung

2014-06-01

Random walks (RW) of particles adsorbed in the internal walls of porous deposits produced by ballistic-type growth models are studied. The particles start at the external surface of the deposits and enter their pores in order to simulate an external flux of a species towards a porous solid. For short times, the walker concentration decays as a stretched exponential of the depth z, but a crossover to long-time normal diffusion is observed in most samples. The anomalous concentration profile remains at long times in very porous solids if the walker steps are restricted to nearest neighbors and is accompanied with subdiffusion features. These findings are correlated with a decay of the explored area with z. The study of RW of tracer particles left at the internal part of the solid rules out an interpretation by diffusion equations with position-dependent coefficients. A model of RW in a tube of decreasing cross section explains those results by showing long crossovers from an effective subdiffusion regime to an asymptotic normal diffusion. The crossover position and density are analytically calculated for a tube with area decreasing exponentially with z and show good agreement with numerical data. The anomalous decay of the concentration profile is interpreted as a templating effect of the tube shape on the total number of diffusing particles at each depth, while the volumetric concentration in the actually explored porous region may not have significant decay. These results may explain the anomalous diffusion of metal atoms in porous deposits observed in recent works. They also confirm the difficulty in interpreting experimental or computational data on anomalous transport reported in recent works, particularly if only the concentration profiles are measured.

Theoretical Analysis of Drug Dissolution: I. Solubility and Intrinsic Dissolution Rate.

PubMed

Shekunov, Boris; Montgomery, Eda Ross

2016-09-01

The first-principles approach presented in this work combines surface kinetics and convective diffusion modeling applied to compounds with pH-dependent solubility and in different dissolution media. This analysis is based on experimental data available for approximately 100 compounds of pharmaceutical interest. Overall, there is a linear relationship between the drug solubility and intrinsic dissolution rate expressed through the total kinetic coefficient of dissolution and dimensionless numbers defining the mass transfer regime. The contribution of surface kinetics appears to be significant constituting on average ∼20% resistance to the dissolution flux in the compendial rotating disk apparatus at 100 rpm. The surface kinetics contribution becomes more dominant under conditions of fast laminar or turbulent flows or in cases when the surface kinetic coefficient may decrease as a function of solution composition or pH. Limitations of the well-known convective diffusion equation for rotating disk by Levich are examined using direct computational modeling with simultaneous dissociation and acid-base reactions in which intrinsic dissolution rate is strongly dependent on pH profile and solution ionic strength. It is shown that concept of diffusion boundary layer does not strictly apply for reacting/interacting species and that thin-film diffusion models cannot be used quantitatively in general case. Copyright © 2016. Published by Elsevier Inc.

Temperature effects on diffusion coefficient for 6-gingerol and 6-shogaol in subcritical water extraction

NASA Astrophysics Data System (ADS)

Ilia Anisa, Nor; Azian, Noor; Sharizan, Mohd; Iwai, Yoshio

2014-04-01

6-gingerol and 6-shogaol are the main constituents as anti-inflammatory or bioactive compounds from zingiber officinale Roscoe. These bioactive compounds have been proven for inflammatory disease, antioxidatives and anticancer. The effect of temperature on diffusion coefficient for 6-gingerol and 6-shogaol were studied in subcritical water extraction. The diffusion coefficient was determined by Fick's second law. By neglecting external mass transfer and solid particle in spherical form, a linear portion of Ln (1-(Ct/Co)) versus time was plotted in determining the diffusion coefficient. 6-gingerol obtained the higher yield at 130°C with diffusion coefficient of 8.582x10-11 m2/s whilst for 6-shogaol, the higher yield and diffusion coefficient at 170°C and 19.417 × 10-11 m2/s.

Stochastic modeling of the migration of Cs-137 in the soil considering a power law tailing in space

NASA Astrophysics Data System (ADS)

Oka, Hiroki; Hatano, Yuko

2016-04-01

We develop a theoretical model to reproduce the measured data of Cs-137 in the soil due to the Fukushima Daiichi NPP accident. In our past study, we derived the analytic solution under the generalized Robin boundary condition (Oka-Yamamoto solution). This is a generalization of the He-Walling solution (1996). We compared our solution with the Fukushima soil data of for 3 years after the accident and found that the concentration of Cs-137 has a discrepancy from our solution, specifically in a deep part because the depth profiles have a power law tailing. Therefore, we improved our model in the following aspect. When Cs particle (or Cs solution) migrate in the soil, the diffusion coefficient should be the results of many processes in the soil. These processes include the effect of various materials which constitute the soil (clay, litter, sand), or the variations of pore size in the soil. Hence we regard the diffusion coefficient as the stochastic variable, we derive the model. Specifically, we consider the solution of ADE to be the conditional probability C(x,t|D) in terms of the diffusion coefficient D and calculate C(x,t)=∫_(0~∞) C(x,t|D)*f(D)*dD, where f(D) is the probability density function of D. This model has a power law tailing in space like the space-fractional ADE.

Oxygen self-diffusion in diopside with application to cooling rate determinations

NASA Astrophysics Data System (ADS)

Farver, John R.

1989-04-01

The kinetics of oxygen self-diffusion in a natural diopside have been measured over the temperature range 700-1250°C. Experiments were run under hydrothermal conditions using 18O-enriched water. Profiles of 18O/( 16O+ 18O) versus depth into the crystal were obtained using an ion microprobe. At 1000 bars (100 MPa) confining pressure, the Arrhenius relation for diffusion parallel to the c crystallographic direction yields a pre-exponential factor ( D0) = 1.5 × 10 -6 cm 2/s and an activation energy ( Q) = 54 ± 5 kcal/g-atom O (226 kJ/g-atom O) over the temperature range of the experiments. Diffusion coefficients parallel to the c crystallographic direction are ≈ 100 times greater than perpendicular to c. The oxygen self-diffusion coefficient obtained for diopside is ≈ 1000 times less than that for diffusion in feldspars, and ≈ 100 times less than that for quartz at 800°C, transport parallel to the c axis. Closure temperatures calculated for oxygen diffusional exchange in natural diopside are significantly higher than for quartz or feldspars. Measurable oxygen isotope exchange in diopside by diffusion would require geological settings with very high temperatures maintained for very long durations. The oxygen diffusional exchange kinetics in diopside presented in this paper find important applications in studies of meteoric hydrothermal circulation systems and the time-temperature history of high-grade regionally metamorphosed terrains. Examples considered include the Outer Unlayered Gabbro, Cuillins Gabbro Complex, Isle of Skye, Scotland, and the granulite-grade Turpentine Hill Metamorphics near Einasleigh, Queensland, Australia.

Computational Material Processing in Microgravity

NASA Technical Reports Server (NTRS)

2005-01-01

Working with Professor David Matthiesen at Case Western Reserve University (CWRU) a computer model of the DPIMS (Diffusion Processes in Molten Semiconductors) space experiment was developed that is able to predict the thermal field, flow field and concentration profile within a molten germanium capillary under both ground-based and microgravity conditions as illustrated. These models are coupled with a novel nonlinear statistical methodology for estimating the diffusion coefficient from measured concentration values after a given time that yields a more accurate estimate than traditional methods. This code was integrated into a web-based application that has become a standard tool used by engineers in the Materials Science Department at CWRU.

Testing a one-dimensional prescription of dynamical shear mixing with a two-dimensional hydrodynamic simulation

NASA Astrophysics Data System (ADS)

Edelmann, P. V. F.; Röpke, F. K.; Hirschi, R.; Georgy, C.; Jones, S.

2017-07-01

Context. The treatment of mixing processes is still one of the major uncertainties in 1D stellar evolution models. This is mostly due to the need to parametrize and approximate aspects of hydrodynamics in hydrostatic codes. In particular, the effect of hydrodynamic instabilities in rotating stars, for example, dynamical shear instability, evades consistent description. Aims: We intend to study the accuracy of the diffusion approximation to dynamical shear in hydrostatic stellar evolution models by comparing 1D models to a first-principle hydrodynamics simulation starting from the same initial conditions. Methods: We chose an initial model calculated with the stellar evolution code GENEC that is just at the onset of a dynamical shear instability but does not show any other instabilities (e.g., convection). This was mapped to the hydrodynamics code SLH to perform a 2D simulation in the equatorial plane. We compare the resulting profiles in the two codes and compute an effective diffusion coefficient for the hydro simulation. Results: Shear instabilities develop in the 2D simulation in the regions predicted by linear theory to become unstable in the 1D stellar evolution model. Angular velocity and chemical composition is redistributed in the unstable region, thereby creating new unstable regions. After a period of time, the system settles in a symmetric, steady state, which is Richardson stable everywhere in the 2D simulation, whereas the instability remains for longer in the 1D model due to the limitations of the current implementation in the 1D code. A spatially resolved diffusion coefficient is extracted by comparing the initial and final profiles of mean atomic mass. Conclusions: The presented simulation gives a first insight on hydrodynamics of shear instabilities in a real stellar environment and even allows us to directly extract an effective diffusion coefficient. We see evidence for a critical Richardson number of 0.25 as regions above this threshold remain stable for the course of the simulation. The movie of the simulation is available at http://www.aanda.org

Trace element diffusion in minerals: the role of multiple diffusion mechanisms operating simultaneously

NASA Astrophysics Data System (ADS)

Dohmen, R.; Marschall, H.; Wiedenbeck, M.; Polednia, J.; Chakraborty, S.

2016-12-01

Diffusion of trace elements, often with ionic charge that differs from those of ions in the regular structural sites of a mineral, controls a number of important processes in rocks, such as: (i) Closure of radiogenic isotopic systems, (e.g. Pb diffusion in rutile; REE diffusion in garnet); (ii) Closure of trace element thermometers (e.g., Zr in rutile, Mg in plagioclase, Al in olivine); (iii) Closure of element exchange between melt inclusions and host minerals (e.g., H, REE in olivine). In addition, preserved trace element zoning profiles in minerals can be used for diffusion chronometry (e.g. Nb in rutile, Mg in plagioclase). However, experimentally determined diffusion coefficients of these trace elements are in many cases controversial (e.g., REE in olivine: [1] vs. [2]; Mg in plagioclase: [3] vs. [4]). We have carried out experiments to study the diffusion behavior in olivine, rutile, and plagioclase, and are able to show that two mechanisms of diffusion, differing in rates by up to four orders of magnitude, may operate simultaneously in a given crystal. The two mechanisms result in complex diffusion profile shapes. As a general rule, the incorporation of heterovalent substituting elements in relatively high concentrations is necessary to activate two diffusion mechanisms. This behavior is produced by the control of these elements on the point defect chemistry of a mineral - these impurities become a majority point defect when a threshold concentration limit is exceeded. In certain cases, e.g., for Li in olivine, the trace element can also be incorporated in different sites, resulting in interaction of the different species with other point defects (vacancies) during diffusion. Thus, depending on the diffusion couple used in the experiment, the associated concentration gradients within the mineral, and the analytical techniques used to measure the diffusion profile, only one diffusion mechanism may be activated or detected. These studies allow us to explain some of the differing results noted above and such considerations need to be taken into account when modelling diffusion in natural systems. [1] Cherniak 2010, Am Mineral 95:362-368; [2] Spandler and O'Neill 2010, Contrib Mineral Petrol 159:791-818; [3] Faak et al. 2013 Geochim Cosmochim Acta 123:195-217; [4] Van Orman et al. 2014 Earth Planet Sci Lett 385:79-88

Derivation of diffusion coefficient of a Brownian particle in tilted periodic potential from the coordinate moments

NASA Astrophysics Data System (ADS)

Zhang, Yunxin

2009-07-01

In this research, diffusion of an overdamped Brownian particle in the tilted periodic potential is investigated. Using the one-dimensional hopping model, the formulations of the mean velocity V and effective diffusion coefficient D of the Brownian particle have been obtained [B. Derrida, J. Stat. Phys. 31 (1983) 433]. Based on the relation between the effective diffusion coefficient and the moments of the mean first passage time, the formulation of effective diffusion coefficient D of the Brownian particle also has been obtained [P. Reimann, et al., Phys. Rev. E 65 (2002) 031104]. In this research, we'll give another analytical expression of the effective diffusion coefficient D from the moments of the particle's coordinate.

Electron and proton transfer in chloroplasts in silico. 2: The effect of diffusion limitations on the process of photosynthesis in spatially inhomogeneous thylakoids

NASA Astrophysics Data System (ADS)

Vershubskii, A. V.; Tikhonov, A. N.

2017-07-01

The lateral mobility of protons and mobile electron carriers (plastoquinone and plastocyanin) is subjected to diffusion limitations; the effect of these limitations on the kinetics of photoinduced pH i changes has been investigated in the present work for metabolic states 3 (conditions of intensive ATP synthesis) and 4 (the state of photosynthetic control). Computer simulations were based on a mathematical model of electron and proton transport in chloroplasts developed earlier by the authors. Non-uniform distribution of electron carriers and ATP synthase complexes in the membranes of grana and intergranal thylakoids was taken into account in the model. The kinetics of intrathylakoid pH i changes and the lateral profiles of distribution of the mobile electron transporters in granal and intergranal thylakoids were studied. The formation of non-uniform pH i profiles (with lumen acidification in the central parts of the grana being substantially slower than in the stromal thylakoids) was shown to occur under the conditions of ATP synthesis. Variation of the diffusion coefficients of intrathylakoid hydrogen ions and mobile electron carriers (plastoquinone and plastocyanin) can have substantial effects on the lateral pH i profiles and the redox state of the mobile electron carriers.

Modeling growth kinetics of thin films made by atomic layer deposition in lateral high-aspect-ratio structures

NASA Astrophysics Data System (ADS)

Ylilammi, Markku; Ylivaara, Oili M. E.; Puurunen, Riikka L.

2018-05-01

The conformality of thin films grown by atomic layer deposition (ALD) is studied using all-silicon test structures with long narrow lateral channels. A diffusion model, developed in this work, is used for studying the propagation of ALD growth in narrow channels. The diffusion model takes into account the gas transportation at low pressures, the dynamic Langmuir adsorption model for the film growth and the effect of channel narrowing due to film growth. The film growth is calculated by solving the diffusion equation with surface reactions. An efficient analytic approximate solution of the diffusion equation is developed for fitting the model to the measured thickness profile. The fitting gives the equilibrium constant of adsorption and the sticking coefficient. This model and Gordon's plug flow model are compared. The simulations predict the experimental measurement results quite well for Al2O3 and TiO2 ALD processes.

Constraining the timescale of magma stagnation beneath Mauna Kea volcano, Hawaii,using diffusion profiles in olivine phenocrysts

NASA Astrophysics Data System (ADS)

Bloch, E. M.; Ganguly, J.

2009-12-01

Fe-Mg diffusion profiles have been measured in olivine xenocrysts within alkalic basalts in order to constrain the timescales of magma stagnation beneath Mauna Kea volcano, Hawaii. It has been suggested that during the main tholeiitic shield-building stage, and postshield eruptive stages of Mauna Kea, magmas were stalled and stagnated near the Moho, at a depth of ~15 km. Evidence in support of this hypothesis comes from cumulates formed by gravity-settling and in situ crystallization within magma chambers (Fodor and Galar, 1997), and from clinopyroxene-wholerock thermobarometry on Hamakua basalts (Putirka, in press). The cumulates represent a ‘fossil’ magma chamber which formed primarily from tholeiitic basalts; during the later capping-lava stage of Mauna Kea, alkalic basalts tore off chunks of these cumulates during ascent to the surface. We have measured several diffusion profiles in olivine xenocrysts from a single basalt sample. Because these xenocrysts have homogenous core compositions identical to a neighboring dunite cumulate, and because they are much larger and texturally distinct from compositionally dissimilar olivine phenocrysts, they are interpreted to be cumulate olivines which were dislodged during magma recharge/mixing in the stagnation zone. Although the orientations of the phenocrysts are not yet known, the diffusion profiles have been fit using diffusion coefficients parallel to the c and a crystallographic axes (i.e. minimum and maximum values). Modeling diffusion profiles yields ∫Ddt ≤4.5 x 10-5 cm2. Assuming that the xenocrysts were broken off from the cumulate immediately when the magma chamber was recharged, it is possible to calculate the maximum stagnation time of the basalts. Thus, the retrieved ∫Ddt value yields a maximum stagnation time of ~0.7 years. References: Fodor RV, Galar, PA (1997). A View into the Subsurface of Mauna Kea Volcano, Hawaii: Crystallization Processes Interpreted through the Petrology and Petrography of Gabbroic and Ultramafic Xenoliths. Journal of Petrology 38: 581-624. Putirka KD (in press). Thermometers and Barometers for Volcanic Systems. Reviews in Mineralogy and Geochemistry 69: 61-120.

The time and spatial behavior of solar flare proton anisotropies observed in deep space on Pioneers 10 and 11

NASA Technical Reports Server (NTRS)

Mccarthy, J.; Ogallagher, J. J.

1975-01-01

The anisotropy of solar flare protons from the direction of the 'garden hose' magnetic field line has been analyzed for 24 events observed by the University of Chicago experiment on Pioneers 10 and 11 in 1972 and 1973. The anisotropy versus time profiles during individual events are in general consistent with diffusive propagation, but several cases are observed where the decay is better described by an exponential time decay. The anisotropy amplitude evaluated at the time of maximum intensity for each event shows evidence for a gradual decrease with increasing distance from the sun which is qualitatively consistent with diffusive propagation and suggests that the effective interplanetary diffusion coefficient parallel to the magnetic field increases slowly with heliocentric distance.

Effective gaseous diffusion coefficients of select ultra-fine, super-fine and medium grain nuclear graphite

DOE PAGES

Kane, Joshua J.; Matthews, Austin C.; Orme, Christopher J.; ...

2018-05-05

Understanding “Where?” and “How much?” oxidation has occurred in a nuclear graphite component is critical to predicting any deleterious effects to physical, mechanical, and thermal properties. A key factor in answering these questions is characterizing the effective mass transport rates of gas species in nuclear graphites. Effective gas diffusion coefficients were determined for twenty-six graphite specimens spanning six modern grades of nuclear graphite. A correlation was established for the majority of grades examined allowing a reasonable estimate of the effective diffusion coefficient to be determined purely from an estimate of total porosity. The importance of Knudsen diffusion to the measuredmore » diffusion coefficients is also shown for modern grades. Furthermore, Knudsen diffusion has not historically been considered to contribute to measured diffusion coefficients of nuclear graphite.« less

Effective gaseous diffusion coefficients of select ultra-fine, super-fine and medium grain nuclear graphite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kane, Joshua J.; Matthews, Austin C.; Orme, Christopher J.

Understanding “Where?” and “How much?” oxidation has occurred in a nuclear graphite component is critical to predicting any deleterious effects to physical, mechanical, and thermal properties. A key factor in answering these questions is characterizing the effective mass transport rates of gas species in nuclear graphites. Effective gas diffusion coefficients were determined for twenty-six graphite specimens spanning six modern grades of nuclear graphite. A correlation was established for the majority of grades examined allowing a reasonable estimate of the effective diffusion coefficient to be determined purely from an estimate of total porosity. The importance of Knudsen diffusion to the measuredmore » diffusion coefficients is also shown for modern grades. Furthermore, Knudsen diffusion has not historically been considered to contribute to measured diffusion coefficients of nuclear graphite.« less

Self-diffusion of magnesium in spinel and in equilibrium melts - Constraints on flash heating of silicates

NASA Technical Reports Server (NTRS)

Sheng, Y. J.; Wasserburg, G. J.; Hutcheon, I. D.

1992-01-01

An isotopic tracer is used to measure Mg self-diffusion in spinel and coexisting melt at bulk chemical equilibrium. The diffusion coefficients were calculated from the measured isotope profiles using a model that includes the complementary diffusion of Mg-24, Mg-25, and Mg-26 in both phases with the constraint that the Mg content of each phase is constant. The activation energy and preexponential factor for Mg self-diffusion in spinel are, respectively, 384 +/- 7 kJ and 74.6 +/- 1.1 sq cm/s. These data indicate Mg diffusion in spinel is much slower than previous estimates. The activation energy for Mg self-diffusion in coexisting melt is 343 +/- 25 kJ and the preexponential factor is 7791.9 +/- 1.3 sq cm/s. These results are used to evaluate cooling rates of plagioclase-olivine inclusions (POIs) in the Allende meteorite. Given a maximum melting temperature for POIs of about 1500 C, these results show that a 1-micron radius spinel would equilibrate isotopically with a melt within about 60 min.

Determination of diffusion coefficients of biocides on their passage through organic resin-based renders.

PubMed

Styszko, Katarzyna; Kupiec, Krzysztof

2016-10-01

In this study the diffusion coefficients of isoproturon, diuron and cybutryn in acrylate and silicone resin-based renders were determined. The diffusion coefficients were determined using measuring concentrations of biocides in the liquid phase after being in contact with renders for specific time intervals. The mathematical solution of the transient diffusion equation for an infinite plate contacted on one side with a limited volume of water was used to calculate the diffusion coefficient. The diffusion coefficients through the acrylate render were 8.10·10(-9) m(2) s(-1) for isoproturon, 1.96·10(-9) m(2) s(-1) for diuron and 1.53·10(-9) m(2) s(-1) for cybutryn. The results for the silicone render were lower by one order of magnitude. The compounds with a high diffusion coefficient for one polymer had likewise high values for the other polymer. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simultaneous Rapid Determination of the Solubility and Diffusion Coefficients of a Poorly Water-Soluble Drug Based on a Novel UV Imaging System.

PubMed

Lu, Yan; Li, Mingzhong

2016-01-01

The solubility and diffusion coefficient are two of the most important physicochemical properties of a drug compound. In practice, both have been measured separately, which is time consuming. This work utilizes a novel technique of UV imaging to determine the solubility and diffusion coefficients of poorly water-soluble drugs simultaneously. A 2-step optimal method is proposed to determine the solubility and diffusion coefficients of a poorly water-soluble pharmaceutical substance based on the Fick's second law of diffusion and UV imaging measurements. Experimental results demonstrate that the proposed method can be used to determine the solubility and diffusion coefficients of a drug with reasonable accuracy, indicating that UV imaging may provide a new opportunity to accurately measure the solubility and diffusion coefficients of a poorly water-soluble drug simultaneously and rapidly. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Diffusion coefficients of organic molecules in sucrose-water solutions and comparison with Stokes-Einstein predictions

NASA Astrophysics Data System (ADS)

Chenyakin, Yuri; Ullmann, Dagny A.; Evoy, Erin; Renbaum-Wolff, Lindsay; Kamal, Saeid; Bertram, Allan K.

2017-02-01

The diffusion coefficients of organic species in secondary organic aerosol (SOA) particles are needed to predict the growth and reactivity of these particles in the atmosphere. Previously, viscosity measurements, along with the Stokes-Einstein relation, have been used to estimate the diffusion rates of organics within SOA particles or proxies of SOA particles. To test the Stokes-Einstein relation, we have measured the diffusion coefficients of three fluorescent organic dyes (fluorescein, rhodamine 6G and calcein) within sucrose-water solutions with varying water activity. Sucrose-water solutions were used as a proxy for SOA material found in the atmosphere. Diffusion coefficients were measured using fluorescence recovery after photobleaching. For the three dyes studied, the diffusion coefficients vary by 4-5 orders of magnitude as the water activity varied from 0.38 to 0.80, illustrating the sensitivity of the diffusion coefficients to the water content in the matrix. At the lowest water activity studied (0.38), the average diffusion coefficients were 1.9 × 10-13, 1.5 × 10-14 and 7.7 × 10-14 cm2 s-1 for fluorescein, rhodamine 6G and calcein, respectively. The measured diffusion coefficients were compared with predictions made using literature viscosities and the Stokes-Einstein relation. We found that at water activity ≥ 0.6 (which corresponds to a viscosity of ≤ 360 Pa s and Tg/T ≤ 0.81), predicted diffusion rates agreed with measured diffusion rates within the experimental uncertainty (Tg represents the glass transition temperature and T is the temperature of the measurements). When the water activity was 0.38 (which corresponds to a viscosity of 3.3 × 106 Pa s and a Tg/T of 0.94), the Stokes-Einstein relation underpredicted the diffusion coefficients of fluorescein, rhodamine 6G and calcein by a factor of 118 (minimum of 10 and maximum of 977), a factor of 17 (minimum of 3 and maximum of 104) and a factor of 70 (minimum of 8 and maximum of 494), respectively. This disagreement is significantly smaller than the disagreement observed when comparing measured and predicted diffusion coefficients of water in sucrose-water mixtures.

Mutual influence of molecular diffusion in gas and surface phases

NASA Astrophysics Data System (ADS)

Hori, Takuma; Kamino, Takafumi; Yoshimoto, Yuta; Takagi, Shu; Kinefuchi, Ikuya

2018-01-01

We develop molecular transport simulation methods that simultaneously deal with gas- and surface-phase diffusions to determine the effect of surface diffusion on the overall diffusion coefficients. The phenomenon of surface diffusion is incorporated into the test particle method and the mean square displacement method, which are typically employed only for gas-phase transport. It is found that for a simple cylindrical pore, the diffusion coefficients in the presence of surface diffusion calculated by these two methods show good agreement. We also confirm that both methods reproduce the analytical solution. Then, the diffusion coefficients for ink-bottle-shaped pores are calculated using the developed method. Our results show that surface diffusion assists molecular transport in the gas phase. Moreover, the surface tortuosity factor, which is known to be uniquely determined by physical structure, is influenced by the presence of gas-phase diffusion. This mutual influence of gas-phase diffusion and surface diffusion indicates that their simultaneous calculation is necessary for an accurate evaluation of the diffusion coefficients.

Molecular modeling of diffusion coefficient and ionic conductivity of CO2 in aqueous ionic solutions.

PubMed

Garcia-Ratés, Miquel; de Hemptinne, Jean-Charles; Bonet Avalos, Josep; Nieto-Draghi, Carlos

2012-03-08

Mass diffusion coefficients of CO(2)/brine mixtures under thermodynamic conditions of deep saline aquifers have been investigated by molecular simulation. The objective of this work is to provide estimates of the diffusion coefficient of CO(2) in salty water to compensate the lack of experimental data on this property. We analyzed the influence of temperature, CO(2) concentration,and salinity on the diffusion coefficient, the rotational diffusion, as well as the electrical conductivity. We observe an increase of the mass diffusion coefficient with the temperature, but no clear dependence is identified with the salinity or with the CO(2) mole fraction, if the system is overall dilute. In this case, we notice an important dispersion on the values of the diffusion coefficient which impairs any conclusive statement about the effect of the gas concentration on the mobility of CO(2) molecules. Rotational relaxation times for water and CO(2) increase by decreasing temperature or increasing the salt concentration. We propose a correlation for the self-diffusion coefficient of CO(2) in terms of the rotational relaxation time which can ultimately be used to estimate the mutual diffusion coefficient of CO(2) in brine. The electrical conductivity of the CO(2)-brine mixtures was also calculated under different thermodynamic conditions. Electrical conductivity tends to increase with the temperature and salt concentration. However, we do not observe any influence of this property with the CO(2) concentration at the studied regimes. Our results give a first evaluation of the variation of the CO(2)-brine mass diffusion coefficient, rotational relaxation times, and electrical conductivity under the thermodynamic conditions typically encountered in deep saline aquifers.

Time-resolved production and detection of reactive atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grossman, L. W.; Hurst, G. S.

1977-09-01

Cesium iodide in the presence of a buffer gas was dissociated with a pulsed ultraviolet laser, which will be referred to as the source laser. This created a population of atoms at a well defined time and in a compact, well defined volume. A second pulsed laser, with a beam that completely surrounded that of the first, photoionized the cesium after a known time delay. This laser will be referred to as the detector laser. It was determined that for short time delays, all of the cesium atoms were easily ionized. When focused, the source laser generated an extremely intensemore » fluence. By accounting for the beam intensity profile it was shown that all of the molecules in the central portion of the beam can be dissociated and detected. Besides proving the feasibility of single-molecule detection, this enabled a determination of the absolute photodissociation cross section as a function of wavelength. Initial studies of the time decay of the cesium signal at low argon pressures indicated a non-exponential decay. This was consistent with a diffusion mechanism transporting cesium atoms out of the laser beam. Therefore, it was desired to conduct further experiments using a tightly focused source beam, passing along the axis of the detector beam. The theoretical behavior of this simple geometry accounting for diffusion and reaction is easily calculated. A diffusion coefficient can then be extracted by data fitting. If reactive decay is due to impurities constituting a fixed percentage of the buffer gas, then two-body reaction rates will scale linearly with pressure and three-body reaction rates will scale quadratically. Also, the diffusion coefficient will scale inversely with pressure. At low pressures it is conceivable that decay due to diffusion would be sufficiently rapid that all other processes can be neglected. Extraction of a diffusion coefficient would then be quite direct. Finally, study of the reaction of cesium and oxygen was undertaken.« less

Spin Diffusion Coefficient of A1-PHASE of Superfluid 3He at Low Temperatures

NASA Astrophysics Data System (ADS)

Afzali, R.; Pashaee, F.

The spin diffusion coefficient tensor of the A1-phase of superfluid 3He at low temperatures and melting pressure is calculated using the Boltzmann equation approach and Pfitzner procedure. Then considering Bogoliubov-normal interaction, we show that the total spin diffusion is proportional to 1/T2, the spin diffusion coefficient of superfluid component D\\uparrowxzxz is proportional to T-2, and the spin diffusion coefficient of super-fluid component D\\uparrowxxxx (=D\\uarrowxyxy) is independent of temperature. Furthermore, it is seen that superfluid components play an important role in spin diffusion of the A1-phase.

Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wagner, D.; Burbach, J.; Egelhaaf, S. U.

2016-05-28

Using simultaneous neutron, fluorescence, and optical brightfield transmission imaging, the diffusion of solvent, fluorescent dyes, and macromolecules into a crosslinked polyacrylamide hydrogel was investigated. This novel combination of different imaging techniques enables us to distinguish the movements of the solvent and fluorescent molecules. Additionally, the swelling or deswelling of the hydrogels can be monitored. From the sequence of images, dye and solvent concentrations were extracted spatially and temporally resolved. Diffusion equations and different boundary conditions, represented by different models, were used to quantitatively analyze the temporal evolution of these concentration profiles and to determine the diffusion coefficients of solvent andmore » solutes. Solute size and network properties were varied and their effect was investigated. Increasing the crosslinking ratio or partially drying the hydrogel was found to hinder solute diffusion due to the reduced pore size. By contrast, solvent diffusion seemed to be slightly faster if the hydrogel was only partially swollen and hence solvent uptake enhanced.« less

Static and Dynamic Effects of Lateral Carrier Diffusion in Semiconductor Lasers

NASA Technical Reports Server (NTRS)

Li, Jian-Zhong; Cheung, Samson H.; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Electron and hole diffusions in the plane of semiconductor quantum wells play an important part in the static and dynamic operations of semiconductor lasers. It is well known that the value of diffusion coefficients affects the threshold pumping current of a semiconductor laser. At the same time, the strength of carrier diffusion process is expected to affect the modulation bandwidth of an AC-modulated laser. It is important not only to investigate the combined DC and AC effects due to carrier diffusion, but also to separate the AC effects from that of the combined effects in order to provide design insights for high speed modulation. In this presentation, we apply a hydrodynamic model developed by the present authors recently from the semiconductor Bloch equations. The model allows microscopic calculation of the lateral carrier diffusion coefficient, which is a nonlinear function of the carrier density and plasma temperature. We first studied combined AC and DC effects of lateral carrier diffusion by studying the bandwidth dependence on diffusion coefficient at a given DC current under small signal modulation. The results show an increase of modulation bandwidth with decrease in the diffusion coefficient. We simultaneously studied the effects of nonlinearity in the diffusion coefficient. To clearly identify how much of the bandwidth increase is a result of decrease in the threshold pumping current for smaller diffusion coefficient, thus an effective increase of DC pumping, we study the bandwidth dependence on diffusion coefficient at a given relative pumping. A detailed comparison of the two cases will be presented.

Diffusion and mobility of atomic particles in a liquid

NASA Astrophysics Data System (ADS)

Smirnov, B. M.; Son, E. E.; Tereshonok, D. V.

2017-11-01

The diffusion coefficient of a test atom or molecule in a liquid is determined for the mechanism where the displacement of the test molecule results from the vibrations and motion of liquid molecules surrounding the test molecule and of the test particle itself. This leads to a random change in the coordinate of the test molecule, which eventually results in the diffusion motion of the test particle in space. Two models parameters of interaction of a particle and a liquid are used to find the activation energy of the diffusion process under consideration: the gas-kinetic cross section for scattering of test molecules in the parent gas and the Wigner-Seitz radius for test molecules. In the context of this approach, we have calculated the diffusion coefficient of atoms and molecules in water, where based on experimental data, we have constructed the dependence of the activation energy for the diffusion of test molecules in water on the interaction parameter and the temperature dependence for diffusion coefficient of atoms or molecules in water within the models considered. The statistically averaged difference of the activation energies for the diffusion coefficients of different test molecules in water that we have calculated based on each of the presented models does not exceed 10% of the diffusion coefficient itself. We have considered the diffusion of clusters in water and present the dependence of the diffusion coefficient on the cluster size. The accuracy of the presented formulas for the diffusion coefficient of atomic particles in water is estimated to be 50%.

Radial diffusion with outer boundary determined by geosynchronous measurements: Storm and post-storm intervals

NASA Astrophysics Data System (ADS)

Chu, F.; Haines, P.; Hudson, M.; Kress, B.; Freidel, R.; Kanekal, S.

2007-12-01

Work is underway by several groups to quantify diffusive radial transport of radiation belt electrons, including a model for pitch angle scattering losses to the atmosphere. The radial diffusion model conserves the first and second adiabatic invariants and breaks the third invariant. We have developed a radial diffusion code which uses the Crank Nicholson method with a variable outer boundary condition. For the radial diffusion coefficient, DLL, we have several choices, including the Brautigam and Albert (JGR, 2000) diffusion coefficient parameterized by Kp, which provides an ad hoc measure of the power level at ULF wave frequencies in the range of electron drift (mHz), breaking the third invariant. Other diffusion coefficient models are Kp-independent, fixed in time but explicitly dependent on the first invariant, or energy at a fixed L, such as calculated by Elkington et al. (JGR, 2003) and Perry et al. (JGR, 2006) based on ULF wave model fields. We analyzed three periods of electron flux and phase space density (PSD) enhancements inside of geosynchronous orbit: March 31 - May 31, 1991, and July 2004 and Nov 2004 storm intervals. The radial diffusion calculation is initialized with a computed phase space density profile for the 1991 interval using differential flux values from the CRRES High Energy Electron Fluxmeter instrument, covering 0.65 - 7.5 MeV. To calculate the initial phase space density, we convert Roederer L* to McIlwain's L- parameter using the ONERA-DESP program. A time averaged model developed by Vampola1 from the entire 14 month CRRES data set is applied to the July 2004 and Nov 2004 storms. The online CRESS data for specific orbits and the Vampola-model flux are both expressed in McIlwain L-shell, while conversion to L* conserves phase space density in a distorted non-dipolar magnetic field model. A Tsyganenko (T04) magnetic field model is used for conversion between L* and L. The outer boundary PSD is updated using LANL GEO satellite fluxes. After calculating the phase space density time evolution for the two storms and post-injection interval (March 31 - May 31, 1991), we compare results with SAMPEX measurements. A better match with SAMPEX measurements is obtained with a variable outer boundary, also with a Kp-dependent diffusion coefficient, and finally with an energy and L-dependent loss term (Summers et al., JGR, 2004), than with a time-independent diffusion coefficient and a simple Kp-parametrized loss rate and location of the plasmapause. Addition of a varying outer boundary which incorporates measured fluxes at geosynchronous orbit using L* has the biggest effect of the three parametrized variations studied. 1Vampola, A.L., 1996, The ESA Outer Zone Electron Model Update, Environment Modelling for Spaced-based Applications, ESA SP-392, ESTEC, Nordwijk, NL, pp. 151-158, W. Burke and T.-D. Guyenne, eds.

A novel approach to interpretation of the time-dependent self-diffusion coefficient as a probe of porous media geometry.

PubMed

Loskutov, V V; Sevriugin, V A

2013-05-01

This article presents a new approximation describing fluid diffusion in porous media. Time dependence of the self-diffusion coefficient D(t) in the permeable porous medium is studied based on the assumption that diffusant molecules move randomly. An analytical expression for time dependence of the self-diffusion coefficient was obtained in the following form: D(t)=(D0-D∞)exp(-D0t/λ)+D∞, where D0 is the self-diffusion coefficient of bulk fluid, D∞ is the asymptotic value of the self-diffusion coefficient in the limit of long time values (t→∞), λ is the characteristic parameter of this porous medium with dimensionality of length. Applicability of the solution obtained to the analysis of experimental data is shown. The possibility of passing to short-time and long-time regimes is discussed. Copyright © 2013 Elsevier Inc. All rights reserved.

Diffusion coefficients in systems with inclusion compounds. 1. alpha. -Cyclodextrin-L-phenylalanine-water at 25 degree C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paduano, L.; Sartorio, R.; Vitagliano, V.

Diffusion coefficients in the ternary system {alpha}-cyclodextrin (at one concentration)-L-phenylalanine (at four concentrations)-water have been measured by using the Gouy interferometric technique. The effect of the inclusion equilibrium on the cross-term diffusion coefficients was observed. The measured diffusion coefficients in the ternary systems were used to calculate values of the binding constants. These values are in good agreement with the value obtained from calorimetric studies.

Experimental characterization and modelization of ion exchange kinetics for a carboxylic resin in infinite solution volume conditions. Application to monovalent-trivalent cations exchange.

PubMed

Picart, Sébastien; Ramière, Isabelle; Mokhtari, Hamid; Jobelin, Isabelle

2010-09-02

This study is devoted to the characterization of ion exchange inside a microsphere of carboxylic resin. It aims at describing the kinetics of this exchange reaction which is known to be controlled by interdiffusion in the particle. The fractional attainment of equilibrium function of time depends on the concentration of the cations in the resin which can be modelized by the Nernst-Planck equation. A powerful approach for the numerical resolution of this equation is introduced in this paper. This modeling is based on the work of Helfferich but involves an implicit numerical scheme which reduces the computational cost. Knowing the diffusion coefficients of the cations in the resin and the radius of the spherical exchanger, the kinetics can be hence completely determined. When those diffusion parameters are missing, they can be deduced by fitting experimental data of fractional attainment of equilibrium. An efficient optimization tool coupled with the implicit resolution has been developed for this purpose. A monovalent/trivalent cation exchange had been experimentally characterized for a carboxylic resin. Diffusion coefficients and concentration profiles in the resin were then deduced through this new model.

Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

2018-03-01

In the hydrodynamic regime, the evolution of a stochastic lattice gas with symmetric hopping rules is described by a diffusion equation with density-dependent diffusion coefficient encapsulating all microscopic details of the dynamics. This diffusion coefficient is, in principle, determined by a Green-Kubo formula. In practice, even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient cannot be computed except when a lattice gas additionally satisfies the gradient condition. We develop a procedure to systematically obtain analytical approximations for the diffusion coefficient for non-gradient lattice gases with known equilibrium. The method relies on a variational formula found by Varadhan and Spohn which is a version of the Green-Kubo formula particularly suitable for diffusive lattice gases. Restricting the variational formula to finite-dimensional sub-spaces allows one to perform the minimization and gives upper bounds for the diffusion coefficient. We apply this approach to a kinetically constrained non-gradient lattice gas in two dimensions, viz. to the Kob-Andersen model on the square lattice.

Diffusion of Siderophile Elements in Iron Meteorites

NASA Astrophysics Data System (ADS)

Watson, H. C.; Watson, E. B.

2001-12-01

Preliminary results for diffusion of siderophile elements (Cu, Os, Pd, Re, Os, and Mo) in an iron meteorite analog were obtained at 1400° C and 1GPa from diffusion couple experiments in a piston-cylinder apparatus. Alloys were prepared by synthesizing mixtures of pure metal powders. The alloys were made from a 90 wt% Fe and 10 wt% Ni base mixture, and approximately 1wt% of the various siderophile elements was added (individually) to the same base mixture to make the doped alloys. The powders were packed in pre-drilled holes (~1 mm dia. by 8 mm deep) in MgO cylinders, and run in a piston cylinder apparatus at 1400° C and 1GPa for 48 hours. The resulting homogeneous alloys were then sectioned into wafers approximately 1mm thick, and the faces were polished to prepare for the diffusion experiments. A diffusion couple experiment was conducted by mating a pure alloy wafer and a doped wafer, and placing the couple into an MgO capsule for pressurization and heating in the piston cylinder. The duration of the diffusion experiments ranged from 33 hours to 72 hours. Upon run completion, the diffusion couples were extracted, sectioned lengthwise, and polished for analysis. Diffusion profiles were measured using an electron microprobe. From these experiments it was found that at 1400° C and 1GPa the diffusion coefficient of Os is 1.6E-14 m2/s, the diffusion coefficient of Re is 2.8E-14 m2/s, for Pd it is 9.2E-14 m2/s, for Cu it is 1.2E-13 m2/s, and for Mo it is 2.3E-13 m2/s. These preliminary results raise the possibility that significant diffusive fraction of siderophile elements may occur in metal-silicate systems that fail to equilibrate fully, or under disequilibrium crystallization in pure metal systems.

Measurement of effective air diffusion coefficients for trichloroethene in undisturbed soil cores.

PubMed

Bartelt-Hunt, Shannon L; Smith, James A

2002-06-01

In this study, we measure effective diffusion coefficients for trichloroethene in undisturbed soil samples taken from Picatinny Arsenal, New Jersey. The measured effective diffusion coefficients ranged from 0.0053 to 0.0609 cm2/s over a range of air-filled porosity of 0.23-0.49. The experimental data were compared to several previously published relations that predict diffusion coefficients as a function of air-filled porosity and porosity. A multiple linear regression analysis was developed to determine if a modification of the exponents in Millington's [Science 130 (1959) 100] relation would better fit the experimental data. The literature relations appeared to generally underpredict the effective diffusion coefficient for the soil cores studied in this work. Inclusion of a particle-size distribution parameter, d10, did not significantly improve the fit of the linear regression equation. The effective diffusion coefficient and porosity data were used to recalculate estimates of diffusive flux through the subsurface made in a previous study performed at the field site. It was determined that the method of calculation used in the previous study resulted in an underprediction of diffusive flux from the subsurface. We conclude that although Millington's [Science 130 (1959) 100] relation works well to predict effective diffusion coefficients in homogeneous soils with relatively uniform particle-size distributions, it may be inaccurate for many natural soils with heterogeneous structure and/or non-uniform particle-size distributions.

Origin of halides (Cl- and Br-) and of their stable isotopes (d37Cl and d81Br) at the Tournemire URL (France) - Experimental and numerical approach

NASA Astrophysics Data System (ADS)

Bachir-Bey, Nassim; Matray, Jean-Michel

2014-05-01

This work is part of research conducted by the Institute of Radiological and Nuclear Safety (IRSN) on the geological disposal of High-Level and Intermediate-Level Long-Lived (HL-ILLL) radioactive waste in deep clayrocks. In France, the choice of the potential host rock for the geological storage is focused on the Callovian-Oxfordian (COx) of Meuse/Haute-Marne from its low permeability, capacity for self- sealing, high sorption and ability to radionuclide (RN) transport by diffusion. IRSN, which plays an expert role for ASN has its own underground research laboratory in a clayrock which has strong analogies to the COx. This is the Toarcian/Domerian clayrock located at Tournemire in southern Aveyron in France. The purpose of this study was to assess the transfer of RN in the Tournemire clayrock through the study of halides contents and of their stable isotopes (Cl-, Br-, Cl-/Br-, d37Cl, d81Br). The approach used was multiple and consisted for halides to: 1) Assess their stock in different fractions of the rock by applying several techniques including i) alkaline fusion for their total stock, ii) leaching to access their stock in porewater and to mineral phases sensitive to dissolution iii) cubic diffusion for their stock in porewater, 2) Get their diffusive transport parameters of a selection of samples from the upper Toarcian by cubic diffusion experiments modelled using the Hytec transport code developed by Mines ParisTech and 3) Model their transport after palaeohydrogeological known changes of the Tournemire massif. The experimental approach, conducted at the LAME lab, did not lead to an operational protocol for the alkaline fusion due to an incomplete rock dissolution. Leaching was used to characterize the concentrations of halides in the fractions of pore water and of minerals sensitive to dissolution. The results show levels of halides much higher than those of pore water with very low Cl/Br ratios likely resulting from the dissolution of mineral species. The cubic diffusion produced the pore diffusion coefficients for Cl and Br as well as their concentration in the porewater. Cubic diffusion also allowed to estimate a Cl to Br pore diffusion coefficient ratio, necessary to calculate the profiles of Cl/Br. These estimates have required the use of the transport code Hytec i) for dimensioning and implementing the experiment in a time frame compatible with the work period, ii) for analysing the sensitiveness of the model to the accessible porosity and to the diffusion coefficient which act respectively to the steady phase and transient phase of the experiments, and finally, iii ) for adjusting the pore diffusion coefficients of Cl and Br to an accessible porosity of 3-4%. The Hytec code was then used to check the consistency of the current profiles of chlorides, bromides, 35Cl , 37Cl , d37Cl, Cl/Br in 1D, a fake drilling assumed crossing the entire clayrock. The assumption is that halides have undergone a diffusive transport between seawater trapped during sedimentation and meteoric waters infiltrated at different times to domain boundaries. Four scenarios were tested according to the paleohydrogeological history of the massif. All tracers and scenarios are consistent with a unique marine source of halides more or less diluted by meteoric waters. The duration of the diffusive exchange initially suggested 85 ± 10 Ma (Bensenouci, 2010) is never contradicted despite uncertainties related to changes in boundary conditions. This body of evidence would suggest that molecular diffusion is the transport process which has affected and still affect the Tournemire clayrock, outside fault zones. The d37Cl results expected on the surrounding carbonated aquifers, leachates and fracture waters (including d81Br values) should help to refine the models and the results.

Cromolyn as surface active drug (surfadrug): Effect of the self-association on diffusion and percutaneous permeation.

PubMed

Tavano, Lorena; Nicoletta, Fiore Pasquale; Picci, Nevio; Muzzalupo, Rita

2016-03-01

Cromolyn sodium, or disodium cromoglycate (CS), is a surface active drug: a pharmacologically active compound with an amphiphilic nature. At certain conditions it is able to self-associate in several kind of supramolecular aggregates. Since CS could play the role of both carrier and drug, bypassing the use of additional excipients and increasing the system biocompatibility, the effects of cromolyn self-aggregates on diffusion and percutaneous permeation across rabbit ear skin were investigated. Niosomes (vesicular systems, 0.5wt% of CS), monomeric and isotropic solutions (0.5 and 5wt% of CS), nematic (15wt% of CS) and hexagonal phases (30wt% of CS) were selected as supramolecular systems and tested as transdermal delivery systems. Results demonstrated that CS was able to form vesicular structures of about 500nm of diameter and this formulation gave the higher percutaneous permeation profile (systemic action), while isotropic solution and liquid crystals mesophases acted as slower release reservoir of drug on the skin surface (local action), as confirmed by diffusion coefficients. Diffusion rates through a synthetic membrane were dependent both on CS concentration present into the formulations and on its structural organization: maximum diffusion was noticed with isotropic solution, a lower amount of diffused cromolyn sodium was achieved by hexagonal phase. Consequently, CS appears as a versatile surfadrug as, depending on the disease degree, it is possible to modulate its permeation profile by choosing the most appropriate formulation. Copyright © 2015 Elsevier B.V. All rights reserved.

A Diffusion-Based and Dynamic 3D-Printed Device That Enables Parallel in Vitro Pharmacokinetic Profiling of Molecules

PubMed Central

Lockwood, Sarah Y.; Meisel, Jayda E.; Monsma, Frederick J.; Spence, Dana M.

2016-01-01

The process of bringing a drug to market involves many steps, including the preclinical stage, where various properties of the drug candidate molecule are determined. These properties, which include drug absorption, distribution, metabolism, and excretion, are often displayed in a pharmacokinetic (PK) profile. While PK profiles are determined in animal models, in vitro systems that model in vivo processes are available, although each possesses shortcomings. Here, we present a 3D-printed, diffusion-based, and dynamic in vitro PK device. The device contains six flow channels, each with integrated porous membrane-based insert wells. The pores of these membranes enable drugs to freely diffuse back and forth between the flow channels and the inserts, thus enabling both loading and clearance portions of a standard PK curve to be generated. The device is designed to work with 96-well plate technology and consumes single-digit milliliter volumes to generate multiple PK profiles, simultaneously. Generation of PK profiles by use of the device was initially performed with fluorescein as a test molecule. Effects of such parameters as flow rate, loading time, volume in the insert well, and initial concentration of the test molecule were investigated. A prediction model was generated from this data, enabling the user to predict the concentration of the test molecule at any point along the PK profile within a coefficient of variation of ~5%. Depletion of the analyte from the well was characterized and was determined to follow first-order rate kinetics, indicated by statistically equivalent (p > 0.05) depletion half-lives that were independent of the starting concentration. A PK curve for an approved antibiotic, levofloxacin, was generated to show utility beyond the fluorescein test molecule. PMID:26727249

Diffusion coefficient of hydrogen in a cast gamma titanium aluminide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundaram, P.A.; Wessel, E.; Ennis, P.J.

1999-06-04

Gamma titanium aluminides have the potential for high temperature applications because of their high specific strength and specific modulus. Their oxidation resistance is good, especially at intermediate temperatures and with suitable alloying additions, good oxidation resistance can be obtained up to 800 C. One critical area of application is in combustion engines in aero-space vehicles such as hypersonic airplanes and high speed civil transport airplanes. This entails the use of hydrogen as a fuel component and hence the effect of hydrogen on the mechanical properties of gamma titanium aluminides is of significant scientific and technological utility. The purpose of thismore » short investigation is to use an electrochemical method under galvanostatic conditions to determine the diffusion coefficient of hydrogen in a cast gamma titanium aluminide, a typical technical alloy with potential application in gas turbines under creep conditions. This result will be then compared with that obtained by microhardness profiling of electrolytically hydrogen precharged material.« less

Impurity transport in enhanced confinement regimes in RFX-mod Reversed Field Pinch

NASA Astrophysics Data System (ADS)

Carraro, Lorella; Menmuir, Sheena; Fassina, Alessandro

2010-11-01

The results of impurity transport studies in RFX-mod enhanced confinement quasi-single helicity (QSH) and single helical axis (SHAx) regimes are presented and discussed. The impurity diffusion coefficient and pinch velocity are obtained through comparing experimental emission pattern (line emission and SXR time evolutions, SXR profiles) with the results of a 1-D impurity transport code. Previous analysis [S. Menmuir et al. to be published in Plasma Phys. Contr. Fus.] of impurity transport in RFX-mod standard discharges showed that the impurity pinch velocity, always directed outwards, features a barrier with high values around r/a = 0.8, where the diffusion coefficient decreases by one order of magnitude. In the QSH regime, the transition region in D and v is more internal and the barrier in velocity is wider and stronger. New results have been obtained in experiments with Ni laser blow-off (LBO) injection in high current discharges (Ip>1.5 MA) with long lasting QSH, to better characterize the Ni behavior inside the helical magnetic topology.

Computationally effective solution of the inverse problem in time-of-flight spectroscopy.

PubMed

Kamran, Faisal; Abildgaard, Otto H A; Subash, Arman A; Andersen, Peter E; Andersson-Engels, Stefan; Khoptyar, Dmitry

2015-03-09

Photon time-of-flight (PTOF) spectroscopy enables the estimation of absorption and reduced scattering coefficients of turbid media by measuring the propagation time of short light pulses through turbid medium. The present investigation provides a comparison of the assessed absorption and reduced scattering coefficients from PTOF measurements of intralipid 20% and India ink-based optical phantoms covering a wide range of optical properties relevant for biological tissues and dairy products. Three different models are used to obtain the optical properties by fitting to measured temporal profiles: the Liemert-Kienle model (LKM), the diffusion model (DM) and a white Monte-Carlo (WMC) simulation-based algorithm. For the infinite space geometry, a very good agreement is found between the LKM and WMC, while the results obtained by the DM differ, indicating that the LKM can provide accurate estimation of the optical parameters beyond the limits of the diffusion approximation in a computational effective and accurate manner. This result increases the potential range of applications for PTOF spectroscopy within industrial and biomedical applications.

Determination of the diffusion coefficient of hydrogen ion in hydrogels.

PubMed

Schuszter, Gábor; Gehér-Herczegh, Tünde; Szűcs, Árpád; Tóth, Ágota; Horváth, Dezső

2017-05-17

The role of diffusion in chemical pattern formation has been widely studied due to the great diversity of patterns emerging in reaction-diffusion systems, particularly in H + -autocatalytic reactions where hydrogels are applied to avoid convection. A custom-made conductometric cell is designed to measure the effective diffusion coefficient of a pair of strong electrolytes containing sodium ions or hydrogen ions with a common anion. This together with the individual diffusion coefficient for sodium ions, obtained from PFGSE-NMR spectroscopy, allows the determination of the diffusion coefficient of hydrogen ions in hydrogels. Numerical calculations are also performed to study the behavior of a diffusion-migration model describing ionic diffusion in our system. The method we present for one particular case may be extended for various hydrogels and diffusing ions (such as hydroxide) which are relevant e.g. for the development of pH-regulated self-healing mechanisms and hydrogels used for drug delivery.

Extensive database of liquid phase diffusion coefficients of some frequently used test molecules in reversed-phase liquid chromatography and hydrophilic interaction liquid chromatography.

PubMed

Song, Huiying; Vanderheyden, Yoachim; Adams, Erwin; Desmet, Gert; Cabooter, Deirdre

2016-07-15

Diffusion plays an important role in all aspects of band broadening in chromatography. An accurate knowledge of molecular diffusion coefficients in different mobile phases is therefore crucial in fundamental column performance studies. Correlations available in literature, such as the Wilke-Chang equation, can provide good approximations of molecular diffusion under reversed-phase conditions. However, these correlations have been demonstrated to be less accurate for mobile phases containing a large percentage of acetonitrile, as is the case in hydrophilic interaction liquid chromatography. A database of experimentally measured molecular diffusion coefficients of some 45 polar and apolar compounds that are frequently used as test molecules under hydrophilic interaction liquid chromatography and reversed-phase conditions is therefore presented. Special attention is given to diffusion coefficients of polar compounds obtained in large percentages of acetonitrile (>90%). The effect of the buffer concentration (5-10mM ammonium acetate) on the obtained diffusion coefficients is investigated and is demonstrated to mainly influence the molecular diffusion of charged molecules. Diffusion coefficients are measured using the Taylor-Aris method and hence deduced from the peak broadening of a solute when flowing through a long open tube. The validity of the set-up employed for the measurement of the diffusion coefficients is demonstrated by ruling out the occurrence of longitudinal diffusion, secondary flow interactions and extra-column effects, while it is also shown that radial equilibration in the 15m long capillary is effective. Copyright © 2016 Elsevier B.V. All rights reserved.

Experimental and computational models of neurite extension at a choice point in response to controlled diffusive gradients

NASA Astrophysics Data System (ADS)

Catig, G. C.; Figueroa, S.; Moore, M. J.

2015-08-01

Ojective. Axons are guided toward desired targets through a series of choice points that they navigate by sensing cues in the cellular environment. A better understanding of how microenvironmental factors influence neurite growth during development can inform strategies to address nerve injury. Therefore, there is a need for biomimetic models to systematically investigate the influence of guidance cues at such choice points. Approach. We ran an adapted in silico biased turning axon growth model under the influence of nerve growth factor (NGF) and compared the results to corresponding in vitro experiments. We examined if growth simulations were predictive of neurite population behavior at a choice point. We used a biphasic micropatterned hydrogel system consisting of an outer cell restrictive mold that enclosed a bifurcated cell permissive region and placed a well near a bifurcating end to allow proteins to diffuse and form a gradient. Experimental diffusion profiles in these constructs were used to validate a diffusion computational model that utilized experimentally measured diffusion coefficients in hydrogels. The computational diffusion model was then used to establish defined soluble gradients within the permissive region of the hydrogels and maintain the profiles in physiological ranges for an extended period of time. Computational diffusion profiles informed the neurite growth model, which was compared with neurite growth experiments in the bifurcating hydrogel constructs. Main results. Results indicated that when applied to the constrained choice point geometry, the biased turning model predicted experimental behavior closely. Results for both simulated and in vitro neurite growth studies showed a significant chemoattractive response toward the bifurcated end containing an NGF gradient compared to the control, though some neurites were found in the end with no NGF gradient. Significance. The integrated model of neurite growth we describe will allow comparison of experimental studies against growth cone guidance computational models applied to axon pathfinding at choice points.

Method of producing microporous joints in metal bodies

DOEpatents

Danko, Joseph C.

1982-01-01

Tungsten is placed in contact with either molybdenum, tantalum, niobium, vanadium, rhenium, or other metal of atoms having a different diffusion coefficient than tungsten. The metals are heated so that the atoms having the higher diffusion coefficient migrate to the metal having the lower diffusion rate, leaving voids in the higher diffusion coefficient metal. Heating is continued until the voids are interconnected.

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

DOE PAGES

Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; ...

2015-02-17

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 generalmore » for many other systems.« less

Gas-film coefficients for streams

USGS Publications Warehouse

Rathbun, R.E.; Tai, D.Y.

1983-01-01

Equations for predicting the gas-film coefficient for the volatilization of organic solutes from streams are developed. The film coefficient is a function of windspeed and water temperature. The dependence of the coefficient on windspeed is determined from published information on the evaporation of water from a canal. The dependence of the coefficient on temperature is determined from laboratory studies on the evaporation of water. Procedures for adjusting the coefficients for different organic solutes are based on the molecular diffusion coefficient and the molecular weight. The molecular weight procedure is easiest to use because of the availability of molecular weights. However, the theoretical basis of the procedure is questionable. The diffusion coefficient procedure is supported by considerable data. Questions, however, remain regarding the exact dependence of the film coefficint on the diffusion coefficient. It is suggested that the diffusion coefficient procedure with a 0.68-power dependence be used when precise estimate of the gas-film coefficient are needed and that the molecular weight procedure be used when only approximate estimates are needed.

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

PubMed Central

Zhong, Kehua; Yang, Yanmin; Xu, Guigui; Zhang, Jian-Min; Huang, Zhigao

2017-01-01

The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex. PMID:28773122

On the Ageing of High Energy Lithium-Ion Batteries—Comprehensive Electrochemical Diffusivity Studies of Harvested Nickel Manganese Cobalt Electrodes

PubMed Central

Jaguemont, Joris; Van Den Bossche, Peter; Omar, Noshin; Van Mierlo, Joeri

2018-01-01

This paper examines the impact of the characterisation technique considered for the determination of the Li+ solid state diffusion coefficient in uncycled as in cycled Nickel Manganese Cobalt oxide (NMC) electrodes. As major characterisation techniques, Cyclic Voltammetry (CV), Galvanostatic Intermittent Titration Technique (GITT) and Electrochemical Impedance Spectroscopy (EIS) were systematically investigated. Li+ diffusion coefficients during the lithiation process of the uncycled and cycled electrodes determined by CV at 3.71 V are shown to be equal to 3.48×10−10 cm2·s−1 and 1.56×10−10 cm2·s−1 , respectively. The dependency of the Li+ diffusion with the lithium content in the electrodes is further studied in this paper with GITT and EIS. Diffusion coefficients calculated by GITT and EIS characterisations are shown to be in the range between 1.76×10−15 cm2·s−1 and 4.06×10−12 cm2·s−1, while demonstrating the same decreasing trend with the lithiation process of the electrodes. For both electrode types, diffusion coefficients calculated by CV show greater values compared to those determined by GITT and EIS. With ageing, CV and EIS techniques lead to diffusion coefficients in the electrodes at 3.71 V that are decreasing, in contrast to GITT for which results indicate increasing diffusion coefficient. After long-term cycling, ratios of the diffusion coefficients determined by GITT compared to CV become more significant with an increase about 1 order of magnitude, while no significant variation is seen between the diffusion coefficients calculated from EIS in comparison to CV. PMID:29360787

On the Ageing of High Energy Lithium-Ion Batteries-Comprehensive Electrochemical Diffusivity Studies of Harvested Nickel Manganese Cobalt Electrodes.

PubMed

Capron, Odile; Gopalakrishnan, Rahul; Jaguemont, Joris; Van Den Bossche, Peter; Omar, Noshin; Van Mierlo, Joeri

2018-01-23

This paper examines the impact of the characterisation technique considered for the determination of the L i + solid state diffusion coefficient in uncycled as in cycled Nickel Manganese Cobalt oxide (NMC) electrodes. As major characterisation techniques, Cyclic Voltammetry (CV), Galvanostatic Intermittent Titration Technique (GITT) and Electrochemical Impedance Spectroscopy (EIS) were systematically investigated. L i + diffusion coefficients during the lithiation process of the uncycled and cycled electrodes determined by CV at 3.71 V are shown to be equal to 3 . 48 × 10 - 10 cm 2 ·s - 1 and 1 . 56 × 10 - 10 cm 2 ·s - 1 , respectively. The dependency of the L i + diffusion with the lithium content in the electrodes is further studied in this paper with GITT and EIS. Diffusion coefficients calculated by GITT and EIS characterisations are shown to be in the range between 1 . 76 × 10 - 15 cm 2 ·s - 1 and 4 . 06 × 10 - 12 cm 2 ·s - 1 , while demonstrating the same decreasing trend with the lithiation process of the electrodes. For both electrode types, diffusion coefficients calculated by CV show greater values compared to those determined by GITT and EIS. With ageing, CV and EIS techniques lead to diffusion coefficients in the electrodes at 3.71 V that are decreasing, in contrast to GITT for which results indicate increasing diffusion coefficient. After long-term cycling, ratios of the diffusion coefficients determined by GITT compared to CV become more significant with an increase about 1 order of magnitude, while no significant variation is seen between the diffusion coefficients calculated from EIS in comparison to CV.

Diffusion and solubility coefficients determined by permeation and immersion experiments for organic solvents in HDPE geomembrane.

PubMed

Chao, Keh-Ping; Wang, Ping; Wang, Ya-Ting

2007-04-02

The chemical resistance of eight organic solvents in high density polyethylene (HDPE) geomembrane has been investigated using the ASTM F739 permeation method and the immersion test at different temperatures. The diffusion of the experimental organic solvents in HDPE geomembrane was non-Fickian kinetic, and the solubility coefficients can be consistent with the solubility parameter theory. The diffusion coefficients and solubility coefficients determined by the ASTM F739 method were significantly correlated to the immersion tests (p<0.001). The steady state permeation rates also showed a good agreement between ASTM F739 and immersion experiments (r(2)=0.973, p<0.001). Using a one-dimensional diffusion equation based on Fick's second law, the diffusion and solubility coefficients obtained by immersion test resulted in over estimates of the ASTM F739 permeation results. The modeling results indicated that the diffusion and solubility coefficients should be obtained using ASTM F739 method which closely simulates the practical application of HDPE as barriers in the field.

Radon diffusion coefficients in 360 waterproof materials of different chemical composition.

PubMed

Jiránek, M; Kotrbatá, M

2011-05-01

This paper summarises the results of radon diffusion coefficient measurements in 360 common waterproof materials available throughout Europe. The materials were grouped into 26 categories according to their chemical composition. It was found that the diffusion coefficients of materials used for protecting houses against radon vary within eight orders from 10(-15) to 10(-8) m(2) s(-1). The lowest values were obtained for bitumen membranes with an Al carrier film and for ethylene vinyl acetate membranes. The highest radon diffusion coefficient values were discovered for sodium bentonite membranes, rubber membranes made of ethylene propylene diene monomer and polymer cement coatings. The radon diffusion coefficients for waterproofings widely used for protecting houses, i.e. flexible polyvinyl chloride, high-, low-density polyethylene, polypropylene and bitumen membranes, vary in the range from 3 × 10(-12) to 3 × 10(-11) m(2) s(-1). Tests were performed which confirmed that the radon diffusion coefficient is also an effective tool for verifying the air-tightness of joints.

Electronic speckle pattern interferometry: a tool for determining diffusion and partition coefficients for proteins in gels.

PubMed

Karlsson, David; Zacchi, Guido; Axelsson, Anders

2002-01-01

The aim of this study was to demonstrate electronic speckle pattern interferometry (ESPI) as a powerful tool in determining diffusion coefficients and partition coefficients for proteins in gels. ESPI employs a CCD camera instead of a holographic plate as in conventional holographic interferometry. This gives the advantage of being able to choose the reference state freely. If a hologram at the reference state is taken and compared to a hologram during the diffusion process, an interferometric picture can be generated that describes the refraction index gradients and thus the concentration gradients in the gel as well as in the liquid. MATLAB is then used to fit Fick's law to the experimental data to obtain the diffusion coefficients in gel and liquid. The partition coefficient is obtained from the same experiment from the flux condition at the interface between gel and liquid. This makes the comparison between the different diffusants more reliable than when the measurements are performed in separate experiments. The diffusion and partitioning coefficients of lysozyme, BSA, and IgG in 4% agarose gel at pH 5.6 and in 0.1 M NaCl have been determined. In the gel the diffusion coefficients were 11.2 +/- 1.6, 4.8 +/- 0.6, and 3.0 +/- 0.3 m(2)/s for lysozyme, BSA, and IgG, respectively. The partition coefficients were determined to be 0.65 +/- 0.04, 0.44 +/- 0.06, and 0.51 +/- 0.04 for lysozyme, BSA, and IgG, respectively. The current study shows that ESPI is easy to use and gives diffusion coefficients and partition coefficients for proteins with sufficient accuracy from the same experiment.

Diffusion of rhodamine B and bovine serum albumin in fibrin gels seeded with primary endothelial cells.

PubMed

Shkilnyy, Andriy; Proulx, Pierre; Sharp, Jamie; Lepage, Martin; Vermette, Patrick

2012-05-01

Scaffolds with adequate mass transport properties are needed in many tissue engineering applications. Fibrin is considered a good biological material to fabricate such scaffolds. However, very little is known about mass transport in fibrin. Therefore, a method based on the analysis of fluorescence intensity for measuring the apparent diffusion coefficient of rhodamine B and fluorescein-labelled bovine serum albumin (FITC-BSA) is described. The experiments are performed in fibrin gels with and without human umbilical vein endothelial cells (HUVEC). The apparent diffusion coefficients of rhodamine B and FITC-BSA in fibrin (fibrinogen concentration of 4 mg/mL) with different cell densities are reported. A LIVE/DEAD(®) assay is performed to confirm the viability of HUVEC seeded at high densities. Diffusion coefficients for rhodamine B remain more or less constant up to 5×10(5) cells/mL and correlate well with literature values measured by other methods in water systems. This indicates that the presence of HUVEC in the fibrin gels (up to 5×10(5) cells/mL) has almost no effect on the diffusion coefficients. Higher cell densities (>5×10(5) cells/mL) result in a decrease of the diffusion coefficients. Diffusion coefficients of rhodamine B and FITC-BSA obtained by this method agree with diffusion coefficients in water predicted by the Stokes-Einstein equation. The experimental design used in this study can be applied to measure diffusion coefficients in different types of gels seeded or not with living cells. Copyright © 2012 Elsevier B.V. All rights reserved.

Interdiffusion in a ? superlattice: an exploratory nuclear magnetic resonance study

NASA Astrophysics Data System (ADS)

Li, Y.; Ross, J. W.; McCausland, M. A. H.; Bunbury, D. St. P.; Ward, R. C. C.; Wells, M. R.

1997-07-01

We have carried out an exploratory NMR study of interdiffusion at interfaces between epitaxially grown laminae of rare-earth metals. The system investigated was a terbium - yttrium superlattice grown by molecular-beam epitaxy at 0953-8984/9/29/015/img10. The NMR spectrum of 0953-8984/9/29/015/img11 shows satellites associated with Tb ions with different numbers of Y neighbours and therefore provides information about the yttrium concentration profile resulting from interdiffusion. Our data are interpreted in terms of a model based on thermally activated diffusion and which allows for the progressive decrease in 0953-8984/9/29/015/img12, the RMS diffusion length, from the lowest to the highest interface. The diffusion coefficient, provisionally assumed to be independent of composition, is found to be 0953-8984/9/29/015/img13 at the growth temperature.

Two-Oxide Disequilibrium: A New Geospeedometer Based on Diffusion in Ilmenite

NASA Astrophysics Data System (ADS)

Williams, K. B.; Krawczynski, M. J.; Van Orman, J. A.

2016-12-01

Diffusion-annealing experiments were conducted in a 0.5" piston cylinder apparatus to investigate diffusivity of Fe2+, Mg2+, and Mn2+ in ilmenite solid solutions between 800ºC and 1000ºC. Polycrystalline ilmenite (FeTiO3) was juxtaposed against either an oriented geikielite (MgTiO3) single crystal or polycrystalline Mn-bearing (5 mol% Mn) ilmenite, in a "diffusion-couple" geometry. Geikielite single crystals were synthesized at Los Alamos National Laboratory, cut into 1 mm edge-length cubes, and polished either perpendicular or parallel to the c-axis. Polycrystalline ilmenite starting materials were synthesized by mixing high purity reagent-grade oxides (FeO, MnO, and TiO2) and sintering in a piston cylinder apparatus, then cut into wafers and polished. Experimental run products were analyzed by electron microprobe at Washington University in St. Louis. Microprobe analyses were obtained perpendicularly across the diffusion interface for each experiment. Experimental diffusion profiles create smooth curves that, when fit with an error function, define Fe-Mg and Fe-Mn interdiffusion coefficients in ilmenite. The diffusion coefficients do not appear compositionally dependent, but do show significant anisotropy. Preliminary results suggest diffusion activation energies are lower in ilmenite than in titanomagnetite [1]. Ilmenite-titanomagnetite equilibria define pre-eruptive temperatures and oxygen fugacities. However, oxides often exist out of equilibrium [2]. We use the cation diffusion data for ilmenite and existing data on titanomagnetite to establish two-oxide disequilibrium as a geospeedometer. Our data constrain oxide-oxide re-equilibration timescales at Mt. Unzen to months, consistent with estimates from zoned, single crystals of magnetite [3,4]. Future experiments will examine the effect of oxygen fugacity on diffusivity in ilmenite solid solutions. References:[1] Van Orman & Crispin (2010) RiMG 72, 757-825.[2] Bacon & Hirschmann (1988) Am. Min. 73, 57-61.[3] Nakamura (1995) Geology 23, 807-810.[4] Venezky & Rutherford (1999) J. Volc. Geo. Res. 89, 213-230.

Similar solutions of double-diffusive dissipative layers along free surfaces

NASA Astrophysics Data System (ADS)

Napolitano, L. G.; Viviani, A.; Savino, R.

1990-10-01

Free convection due to buoyant forces (natural convection) and surface tension gradients (Marangoni convection) generated by temperature and concentration gradients is discussed together with the formation of double-diffusive boundary layers along liquid-gas interfaces. Similarity solutions for each class of free convection are derived and the resulting nonlinear two-point problems are solved numerically using the quasi-linearization method. Velocity, temperature, concentration profiles, interfacial velocity, heat and mass transfer bulk coefficients for various Prandtl and Schmidt numbers, and different values of the similarity parameters are determined. The convective flows are of particular interest because they are considered to influence the processes of crystal growth, both on earth and in a microgravity environment.

Prediction of moisture and temperature changes in composites during atmospheric exposure

NASA Technical Reports Server (NTRS)

Tompkins, S. S.; Tenney, D. R.; Unnan, J.

1978-01-01

The effects of variations in diffusion coefficients, surface properties of the composite, panel tilt, ground reflection, and geographical location on the moisture concentration profiles and average moisture content of composite laminates were studied analytically. A heat balance which included heat input due to direct and sky diffuse solar radiation, ground reflection, and heat loss due to reradiation and convection was used to determine the temperature of composites during atmospheric exposure. The equilibrium moisture content was assumed proportional to the relative humidity of the air in the boundary layer of the composite. Condensation on the surface was neglected. Histograms of composite temperatures were determined and compared with those for the ambient environment.

Ion radial diffusion in an electrostatic impulse model for stormtime ring current formation

NASA Technical Reports Server (NTRS)

Chen, Margaret W.; Schulz, Michael; Lyons, Larry R.; Gorney, David J.

1992-01-01

Two refinements to the quasi-linear theory of ion radial diffusion are proposed and examined analytically with simulations of particle trajectories. The resonance-broadening correction by Dungey (1965) is applied to the quasi-linear diffusion theory by Faelthammar (1965) for an individual model storm. Quasi-linear theory is then applied to the mean diffusion coefficients resulting from simulations of particle trajectories in 20 model storms. The correction for drift-resonance broadening results in quasi-linear diffusion coefficients with discrepancies from the corresponding simulated values that are reduced by a factor of about 3. Further reductions in the discrepancies are noted following the averaging of the quasi-linear diffusion coefficients, the simulated coefficients, and the resonance-broadened coefficients for the 20 storms. Quasi-linear theory provides good descriptions of particle transport for a single storm but performs even better in conjunction with the present ensemble-averaging.

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

NASA Astrophysics Data System (ADS)

Wang, J. F.; Qin, G.; Ma, Q. M.; Song, T.; Yuan, S. B.

2017-08-01

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusion coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.

Thermodynamic properties and diffusion of water + methane binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shvab, I.; Sadus, Richard J., E-mail: rsadus@swin.edu.au

2014-03-14

Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298–650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methanemore » concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions.« less

Kinetics of dodecanoic acid adsorption from caustic solution by activated carbon.

PubMed

Pendleton, Phillip; Wu, Sophie Hua

2003-10-15

This study examines the influences of adsorbent porosity and surface chemistry and of carbon dosage on dodecanoic acid adsorption kinetics from aqueous and 2 M NaOH solutions as batch adsorption processes. Both adsorbents are steam-activated carbons prepared from either coconut or coal precursors. Prior to use the adsorbents were washed in deionized water or 2 M NaOH. Mass transfer coefficients and effective overall diffusion coefficients indicate a minor contribution from adsorbent porosity. In contrast, high surface oxygen content impedes transport to and into the adsorbent structure. Carbon dosage shows a proportional increase in transport coefficients with increasing mass; these coefficients are constant when normalized per unit mass. Neither water nor NaOH treatment of the adsorbents has a significant influence on dodecanoic acid adsorption kinetics. Molecular and Knudsen diffusion coefficients are defined to demonstrate that the overall effective diffusion coefficient values and the diffusion process are controlled by surface diffusion.

A feasibility study for measuring stratospheric turbulence using metrac positioning system

NASA Technical Reports Server (NTRS)

Gage, K. S.; Jasperson, W. H.

1975-01-01

The feasibility of obtaining measurements of Lagrangian turbulence at stratospheric altitudes is demonstrated by using the METRAC System to track constant-level balloons. The basis for current estimates of diffusion coefficients are reviewed and it is pointed out that insufficient data is available upon which to base reliable estimates of vertical diffusion coefficients. It is concluded that diffusion coefficients could be directly obtained from Lagrangian turbulence measurements. The METRAC balloon tracking system is shown to possess the necessary precision in order to resolve the response of constant-level balloons to turbulence at stratospheric altitudes. A small sample of data recorded from a tropospheric tetroon flight tracked by the METRAC System is analyzed to obtain estimates of small-scale three-dimensional diffusion coefficients. It is recommended that this technique be employed to establish a climatology of diffusion coefficients and to ascertain the variation of these coefficients with altitude, season, and latitude.

The Martian climate and energy balance models with CO2/H2O atmospheres

NASA Technical Reports Server (NTRS)

Hoffert, M. I.

1986-01-01

The analysis begins with a seasonal energy balance model (EBM) for Mars. This is used to compute surface temperature versus x = sin(latitude) and time over the seasonal cycle. The core model also computes the evolving boundaries of the CO2 icecaps, net sublimational/condensation rates, and the resulting seasonal pressure wave. Model results are compared with surface temperature and pressure history data at Viking lander sites, indicating fairly good agreement when meridional heat transport is represented by a thermal diffusion coefficient D approx. 0.015 W/sq. m/K. Condensational wind distributions are also computed. An analytic model of Martian wind circulation is then proposed, as an extension of the EMB, which incorporates vertical wind profiles containing an x-dependent function evaluated by substitution in the equation defining the diffusion coefficient. This leads to a parameterization of D(x) and of the meridional circulation which recovers the high surface winds predicted by dynamic Mars atmosphere models (approx. 10 m/sec). Peak diffusion coefficients, D approx. 0.6 w/sq m/K, are found over strong Hadley zones - some 40 times larger than those of high-latitude baroclinic eddies. When the wind parameterization is used to find streamline patterns over Martian seasons, the resulting picture shows overturning hemispheric Hadley cells crossing the equator during solstices, and attaining peak intensities during the south summer dust storm season, while condensational winds are most important near the polar caps.

Effective Stochastic Model for Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, A. M.; Zheng, B.; Barajas-Solano, D. A.

2017-12-01

We propose an effective stochastic advection-diffusion-reaction (SADR) model. Unlike traditional advection-dispersion-reaction models, the SADR model describes mechanical and diffusive mixing as two separate processes. In the SADR model, the mechanical mixing is driven by random advective velocity with the variance given by the coefficient of mechanical dispersion. The diffusive mixing is modeled as a fickian diffusion with the effective diffusion coefficient. Both coefficients are given in terms of Peclet number (Pe) and the coefficient of molecular diffusion. We use the experimental results of to demonstrate that for transport and bimolecular reactions in porous media the SADR model is significantly more accurate than the traditional dispersion model, which overestimates the mass of the reaction product by as much as 25%.

Effects of positive ion implantation into antireflection coating of silicon solar cells

NASA Technical Reports Server (NTRS)

Middleton, A. E.; Harpster, J. W.; Collis, W. J.; Kim, C. K.

1971-01-01

The state of technological development of Si solar cells for highest obtained efficiency and radiation resistance is summarized. The various theoretical analyses of Si solar cells are reviewed. It is shown that factors controlling blue response are carrier diffusion length, surface recombination, impurity concentration profile in surface region, high level of surface impurity concentration (degeneracy), reflection coefficient of oxide, and absorption coefficient of Si. The theory of ion implantation of charge into the oxide antireflection coating is developed and side effects are discussed. The experimental investigations were directed at determining whether the blue response of Si solar cells could be improved by phosphorus ion charges introduced into the oxide antireflection coating.

Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

PubMed

Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

2017-02-01

This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

Protein diffusiophoresis and salt osmotic diffusion in aqueous solutions.

PubMed

Annunziata, Onofrio; Buzatu, Daniela; Albright, John G

2012-10-25

Diffusion of a solute can be induced by the concentration gradient of another solute in solution. This transport mechanism is known as cross-diffusion. We have investigated cross-diffusion in a ternary protein-salt-water system. Specifically, we measured the two cross-diffusion coefficients for the lysozyme-NaCl-water system at 25 °C and pH 4.5 as a function of protein and salt concentrations by Rayleigh interferometry. One cross-diffusion coefficient characterizes salt osmotic diffusion induced by a protein concentration gradient, and is related to protein-salt thermodynamic interactions as described by the theories of Donnan membrane equilibrium and protein preferential hydration. The other cross-diffusion coefficient characterizes protein diffusiophoresis induced by a salt concentration gradient, and is described as the difference between a preferential-interaction coefficient and a transport parameter. We first relate our experimental results to the protein net charge and the thermodynamic excess of water near the protein surface. We then extract the Stefan-Maxwell diffusion coefficient describing protein-salt interactions in water. We find that the value of this coefficient is negative, contrary to the friction interpretation of Stefan-Maxwell equations. This result is explained by considering protein hydration. Finally, protein diffusiophoresis is quantitatively examined by considering electrophoretic and hydration effects on protein migration and utilized to accurately estimate lysozyme electrophoretic mobility. To our knowledge, this is the first time that protein diffusiophoresis has been experimentally characterized and a protein-salt Stefan-Maxwell diffusion coefficient reported. This work represents a significant contribution for understanding and modeling the effect of concentration gradients in protein-salt aqueous systems relevant to diffusion-based mass-transfer technologies and transport in living systems.

Apparent diffusion coefficient evaluation for secondary changes in the cerebellum of rats after middle cerebral artery occlusion

PubMed Central

Yang, Yunjun; Gao, Lingyun; Fu, Jun; Zhang, Jun; Li, Yuxin; Yin, Bo; Chen, Weijian; Geng, Daoying

2013-01-01

Supratentorial cerebral infarction can cause functional inhibition of remote regions such as the cerebellum, which may be relevant to diaschisis. This phenomenon is often analyzed using positron emission tomography and single photon emission CT. However, these methods are expensive and radioactive. Thus, the present study quantified the changes of infarction core and remote regions after unilateral middle cerebral artery occlusion using apparent diffusion coefficient values. Diffusion-weighted imaging showed that the area of infarction core gradually increased to involve the cerebral cortex with increasing infarction time. Diffusion weighted imaging signals were initially increased and then stabilized by 24 hours. With increasing infarction time, the apparent diffusion coefficient value in the infarction core and remote bilateral cerebellum both gradually decreased, and then slightly increased 3–24 hours after infarction. Apparent diffusion coefficient values at remote regions (cerebellum) varied along with the change of supratentorial infarction core, suggesting that the phenomenon of diaschisis existed at the remote regions. Thus, apparent diffusion coefficient values and diffusion weighted imaging can be used to detect early diaschisis. PMID:25206615

A data-drive analysis for heavy quark diffusion coefficient

NASA Astrophysics Data System (ADS)

Xu, Yingru; Nahrgang, Marlene; Cao, Shanshan; Bernhard, Jonah E.; Bass, Steffen A.

2018-02-01

We apply a Bayesian model-to-data analysis on an improved Langevin framework to estimate the temperature and momentum dependence of the heavy quark diffusion coefficient in the quark-gluon plasma (QGP). The spatial diffusion coefficient is found to have a minimum around 1-3 near Tc in the zero momentum limit, and has a non-trivial momentum dependence. With the estimated diffusion coefficient, our improved Langevin model is able to simultaneously describe the D-meson RAA and v2 in three different systems at RHIC and the LHC.

Diffusion in the system K2O-SrO-SiO2. II - Cation self-diffusion coefficients.

NASA Technical Reports Server (NTRS)

Varshneya, A. K.; Cooper, A. R.

1972-01-01

The self-diffusion coefficients were measured by introducing a slab of glass previously irradiated in a reactor between two slabs of unirradiated glass. By heating the specimens, etching them sequentially and determining the radioactivity, self-diffusion coefficients for K and Sr were measured. It is pointed out that the results obtained in the investigations appear to support the proposal that the network of the base glass predominantly controls the activation energy for the diffusion of ions.

Estimation of Knudsen diffusion coefficients from tracer experiments conducted with a binary gas system and a porous medium.

PubMed

Hibi, Yoshihiko; Kashihara, Ayumi

2018-03-01

A previous study has reported that Knudsen diffusion coefficients obtained by tracer experiments conducted with a binary gas system and a porous medium are consistently smaller than those obtained by permeability experiments conducted with a single-gas system and a porous medium. To date, however, that study is the only one in which tracer experiments have been conducted with a binary gas system. Therefore, to confirm this difference in Knudsen diffusion coefficients, we used a method we had developed previously to conduct tracer experiments with a binary carbon dioxide-nitrogen gas system and five porous media with permeability coefficients ranging from 10 -13 to 10 -11  m 2 . The results showed that the Knudsen diffusion coefficient of N 2 (D N2 ) (cm 2 /s) was related to the effective permeability coefficient k e (m 2 ) as D N2  = 7.39 × 10 7 k e 0.767 . Thus, the Knudsen diffusion coefficients of N 2 obtained by our tracer experiments were consistently 1/27 of those obtained by permeability experiments conducted with many porous media and air by other researchers. By using an inversion simulation to fit the advection-diffusion equation to the distribution of concentrations at observation points calculated by mathematically solving the equation, we confirmed that the method used to obtain the Knudsen diffusion coefficient in this study yielded accurate values. Moreover, because the Knudsen diffusion coefficient did not differ when columns with two different lengths, 900 and 1500 mm, were used, this column property did not influence the flow of gas in the column. The equation of the dusty gas model already includes obstruction factors for Knudsen diffusion and molecular diffusion, which relate to medium heterogeneity and tortuosity and depend only on the structure of the porous medium. Furthermore, there is no need to take account of any additional correction factor for molecular diffusion except the obstruction factor because molecular diffusion is only treated in a multicomponent gas system. Thus, molecular diffusion considers only the obstruction factor related to tortuosity. Therefore, we introduced a correction factor for a multicomponent gas system into the DGM equation, multiplying the Knudsen diffusion coefficient, which includes the obstruction factor related to tortuosity, by this correction factor. From the present experimental results, the value of this correction factor was 1/27, and it depended only on the structure of the gas system in the porous medium. Copyright © 2018 Elsevier B.V. All rights reserved.

Estimation of Knudsen diffusion coefficients from tracer experiments conducted with a binary gas system and a porous medium

NASA Astrophysics Data System (ADS)

Hibi, Yoshihiko; Kashihara, Ayumi

2018-03-01

A previous study has reported that Knudsen diffusion coefficients obtained by tracer experiments conducted with a binary gas system and a porous medium are consistently smaller than those obtained by permeability experiments conducted with a single-gas system and a porous medium. To date, however, that study is the only one in which tracer experiments have been conducted with a binary gas system. Therefore, to confirm this difference in Knudsen diffusion coefficients, we used a method we had developed previously to conduct tracer experiments with a binary carbon dioxide-nitrogen gas system and five porous media with permeability coefficients ranging from 10-13 to 10-11 m2. The results showed that the Knudsen diffusion coefficient of N2 (DN2) (cm2/s) was related to the effective permeability coefficient ke (m2) as DN2 = 7.39 × 107ke0.767. Thus, the Knudsen diffusion coefficients of N2 obtained by our tracer experiments were consistently 1/27 of those obtained by permeability experiments conducted with many porous media and air by other researchers. By using an inversion simulation to fit the advection-diffusion equation to the distribution of concentrations at observation points calculated by mathematically solving the equation, we confirmed that the method used to obtain the Knudsen diffusion coefficient in this study yielded accurate values. Moreover, because the Knudsen diffusion coefficient did not differ when columns with two different lengths, 900 and 1500 mm, were used, this column property did not influence the flow of gas in the column. The equation of the dusty gas model already includes obstruction factors for Knudsen diffusion and molecular diffusion, which relate to medium heterogeneity and tortuosity and depend only on the structure of the porous medium. Furthermore, there is no need to take account of any additional correction factor for molecular diffusion except the obstruction factor because molecular diffusion is only treated in a multicomponent gas system. Thus, molecular diffusion considers only the obstruction factor related to tortuosity. Therefore, we introduced a correction factor for a multicomponent gas system into the DGM equation, multiplying the Knudsen diffusion coefficient, which includes the obstruction factor related to tortuosity, by this correction factor. From the present experimental results, the value of this correction factor was 1/27, and it depended only on the structure of the gas system in the porous medium.

Gene interference regulates aquaporin-4 expression in swollen tissue of rats with cerebral ischemic edema: Correlation with variation in apparent diffusion coefficient.

PubMed

Hu, Hui; Lu, Hong; He, Zhanping; Han, Xiangjun; Chen, Jing; Tu, Rong

2012-07-25

To investigate the effects of mRNA interference on aquaporin-4 expression in swollen tissue of rats with ischemic cerebral edema, and diagnose the significance of diffusion-weighted MRI, we injected 5 μL shRNA- aquaporin-4 (control group) or siRNA- aquaporin-4 solution (1:800) (RNA interference group) into the rat right basal ganglia immediately before occlusion of the middle cerebral artery. At 0.25 hours after occlusion of the middle cerebral artery, diffusion-weighted MRI displayed a high signal; within 2 hours, the relative apparent diffusion coefficient decreased markedly, aquaporin-4 expression increased rapidly, and intracellular edema was obviously aggravated; at 4 and 6 hours, the relative apparent diffusion coefficient slowly returned to control levels, aquaporin-4 expression slightly increased, and angioedema was observed. In the RNA interference group, during 0.25-6 hours after injection of siRNA- aquaporin-4 solution, the relative apparent diffusion coefficient slightly fluctuated and aquaporin-4 expression was upregulated; during 0.5-4 hours, the relative apparent diffusion coefficient was significantly higher, while aquaporin-4 expression was significantly lower when compared with the control group, and intracellular edema was markedly reduced; at 0.25 and 6 hours, the relative apparent diffusion coefficient and aquaporin-4 expression were similar when compared with the control group; obvious angioedema remained at 6 hours. Pearson's correlation test results showed that aquaporin-4 expression was negatively correlated with the apparent diffusion coefficient (r = -0.806, P < 0.01). These findings suggest that upregulated aquaporin-4 expression is likely to be the main molecular mechanism of intracellular edema and may be the molecular basis for decreased relative apparent diffusion coefficient. Aquaporin-4 gene interference can effectively inhibit the upregulation of aquaporin-4 expression during the stage of intracellular edema with time-effectiveness. Moreover, diffusion-weighted MRI can accurately detect intracellular edema.

Development of advanced methods for analysis of experimental data in diffusion

NASA Astrophysics Data System (ADS)

Jaques, Alonso V.

There are numerous experimental configurations and data analysis techniques for the characterization of diffusion phenomena. However, the mathematical methods for estimating diffusivities traditionally do not take into account the effects of experimental errors in the data, and often require smooth, noiseless data sets to perform the necessary analysis steps. The current methods used for data smoothing require strong assumptions which can introduce numerical "artifacts" into the data, affecting confidence in the estimated parameters. The Boltzmann-Matano method is used extensively in the determination of concentration - dependent diffusivities, D(C), in alloys. In the course of analyzing experimental data, numerical integrations and differentiations of the concentration profile are performed. These methods require smoothing of the data prior to analysis. We present here an approach to the Boltzmann-Matano method that is based on a regularization method to estimate a differentiation operation on the data, i.e., estimate the concentration gradient term, which is important in the analysis process for determining the diffusivity. This approach, therefore, has the potential to be less subjective, and in numerical simulations shows an increased accuracy in the estimated diffusion coefficients. We present a regression approach to estimate linear multicomponent diffusion coefficients that eliminates the need pre-treat or pre-condition the concentration profile. This approach fits the data to a functional form of the mathematical expression for the concentration profile, and allows us to determine the diffusivity matrix directly from the fitted parameters. Reformulation of the equation for the analytical solution is done in order to reduce the size of the problem and accelerate the convergence. The objective function for the regression can incorporate point estimations for error in the concentration, improving the statistical confidence in the estimated diffusivity matrix. Case studies are presented to demonstrate the reliability and the stability of the method. To the best of our knowledge there is no published analysis of the effects of experimental errors on the reliability of the estimates for the diffusivities. For the case of linear multicomponent diffusion, we analyze the effects of the instrument analytical spot size, positioning uncertainty, and concentration uncertainty on the resulting values of the diffusivities. These effects are studied using Monte Carlo method on simulated experimental data. Several useful scaling relationships were identified which allow more rigorous and quantitative estimates of the errors in the measured data, and are valuable for experimental design. To further analyze anomalous diffusion processes, where traditional diffusional transport equations do not hold, we explore the use of fractional calculus in analytically representing these processes is proposed. We use the fractional calculus approach for anomalous diffusion processes occurring through a finite plane sheet with one face held at a fixed concentration, the other held at zero, and the initial concentration within the sheet equal to zero. This problem is related to cases in nature where diffusion is enhanced relative to the classical process, and the order of differentiation is not necessarily a second--order differential equation. That is, differentiation is of fractional order alpha, where 1 ≤ alpha < 2. For alpha = 2, the presented solutions reduce to the classical second-order diffusion solution for the conditions studied. The solution obtained allows the analysis of permeation experiments. Frequently, hydrogen diffusion is analyzed using electrochemical permeation methods using the traditional, Fickian-based theory. Experimental evidence shows the latter analytical approach is not always appropiate, because reported data shows qualitative (and quantitative) deviation from its theoretical scaling predictions. Preliminary analysis of data shows better agreement with fractional diffusion analysis when compared to traditional square-root scaling. Although there is a large amount of work in the estimation of the diffusivity from experimental data, reported studies typically present only the analytical description for the diffusivity, without scattering. However, because these studies do not consider effects produced by instrument analysis, their direct applicability is limited. We propose alternatives to address these, and to evaluate their influence on the final resulting diffusivity values.

Combined inverse-forward artificial neural networks for fast and accurate estimation of the diffusion coefficients of cartilage based on multi-physics models.

PubMed

Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

2016-09-06

Analytical and numerical methods have been used to extract essential engineering parameters such as elastic modulus, Poisson׳s ratio, permeability and diffusion coefficient from experimental data in various types of biological tissues. The major limitation associated with analytical techniques is that they are often only applicable to problems with simplified assumptions. Numerical multi-physics methods, on the other hand, enable minimizing the simplified assumptions but require substantial computational expertise, which is not always available. In this paper, we propose a novel approach that combines inverse and forward artificial neural networks (ANNs) which enables fast and accurate estimation of the diffusion coefficient of cartilage without any need for computational modeling. In this approach, an inverse ANN is trained using our multi-zone biphasic-solute finite-bath computational model of diffusion in cartilage to estimate the diffusion coefficient of the various zones of cartilage given the concentration-time curves. Robust estimation of the diffusion coefficients, however, requires introducing certain levels of stochastic variations during the training process. Determining the required level of stochastic variation is performed by coupling the inverse ANN with a forward ANN that receives the diffusion coefficient as input and returns the concentration-time curve as output. Combined together, forward-inverse ANNs enable computationally inexperienced users to obtain accurate and fast estimation of the diffusion coefficients of cartilage zones. The diffusion coefficients estimated using the proposed approach are compared with those determined using direct scanning of the parameter space as the optimization approach. It has been shown that both approaches yield comparable results. Copyright © 2016 Elsevier Ltd. All rights reserved.

Application of the compensated Arrhenius formalism to self-diffusion: implications for ionic conductivity and dielectric relaxation.

PubMed

Petrowsky, Matt; Frech, Roger

2010-07-08

Self-diffusion coefficients are measured from -5 to 80 degrees C in a series of linear alcohols using pulsed field gradient NMR. The temperature dependence of these data is studied using a compensated Arrhenius formalism that assumes an Arrhenius-like expression for the diffusion coefficient; however, this expression includes a dielectric constant dependence in the exponential prefactor. Scaling temperature-dependent diffusion coefficients to isothermal diffusion coefficients so that the exponential prefactors cancel results in calculated energies of activation E(a). The exponential prefactor is determined by dividing the temperature-dependent diffusion coefficients by the Boltzmann term exp(-E(a)/RT). Plotting the prefactors versus the dielectric constant places the data on a single master curve. This procedure is identical to that previously used to study the temperature dependence of ionic conductivities and dielectric relaxation rate constants. The energies of activation determined from self-diffusion coefficients in the series of alcohols are strikingly similar to those calculated for the same series of alcohols from both dielectric relaxation rate constants and ionic conductivities of dilute electrolytes. The experimental results are described in terms of an activated transport mechanism that is mediated by relaxation of the solution molecules. This microscopic picture of transport is postulated to be common to diffusion, dielectric relaxation, and ionic transport.

Calculation method for steady-state pollutant concentration in mixing zones considering variable lateral diffusion coefficient.

PubMed

Wu, Wen; Wu, Zhouhu; Song, Zhiwen

2017-07-01

Prediction of the pollutant mixing zone (PMZ) near the discharge outfall in Huangshaxi shows large error when using the methods based on the constant lateral diffusion assumption. The discrepancy is due to the lack of consideration of the diffusion coefficient variation. The variable lateral diffusion coefficient is proposed to be a function of the longitudinal distance from the outfall. Analytical solution of the two-dimensional advection-diffusion equation of a pollutant is derived and discussed. Formulas to characterize the geometry of the PMZ are derived based on this solution, and a standard curve describing the boundary of the PMZ is obtained by proper choices of the normalization scales. The change of PMZ topology due to the variable diffusion coefficient is then discussed using these formulas. The criterion of assuming the lateral diffusion coefficient to be constant without large error in PMZ geometry is found. It is also demonstrated how to use these analytical formulas in the inverse problems including estimating the lateral diffusion coefficient in rivers by convenient measurements, and determining the maximum allowable discharge load based on the limitations of the geometrical scales of the PMZ. Finally, applications of the obtained formulas to onsite PMZ measurements in Huangshaxi present excellent agreement.

Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study.

PubMed

Chen, X P; Liang, Q H; Jiang, J K; Wong, Cell K Y; Leung, Stanley Y Y; Ye, H Y; Yang, D G; Ren, T L

2016-02-09

In this paper, we present a first-principles and molecular dynamics study to delineate the functionalization-induced changes in the local structure and the physical properties of amorphous polyaniline. The results of radial distribution function (RDF) demonstrate that introducing -SO3(-)Na(+) groups at phenyl rings leads to the structural changes in both the intrachain and interchain ordering of polyaniline at shorter distances (≤5 Å). An unique RDF feature in 1.8-2.1 Å regions is usually observed in both the interchain and intrachain RDF profiles of the -SO3(-)Na(+) substituted polymer (i.e. Na-SPANI). Comparative studies of the atom-atom pairs, bond structures, torsion angles and three-dimensional structures show that EB-PANI has much better intrachain ordering than that of Na-SPANI. In addition, investigation of the band gap, density of states (DOS), and absorption spectra indicates that the derivatization at ring do not substantially alter the inherent electronic properties but greatly change the optical properties of polyaniline. Furthermore, the computed diffusion coefficient of water in Na-SPANI is smaller than that of EB-PANI. On the other hand, the Na-SPANI shows a larger density than that of EB-PANI. The computed RDF profiles, band gaps, absorption spectra, and diffusion coefficients are in quantitative agreement with the experimental data.

Results of rocket measurements of D-region ionization over Thumba in MAP

NASA Technical Reports Server (NTRS)

Chakrabarty, D. K.; Beig, G.; Garg, S. C.; Subrahmanyam, P.; Zalpuri, K. S.; Somayajulu, Y. V.; Rao, M. N. M.; Tandel, C. B.; Murlikrishna, T. R.

1989-01-01

Under MAP, two rockets were launched from Thumba (8.5 N, 76.8 E) around 1030 hrs Lt with identical payloads on 7 and 10 March 1986 for D region studies. Positive ion densities were measured by spherical probe and Gerdien condenser and electron densities were measured by Langmuir probe and propagation experiments. In both flights a valley in ionization height profile was noticed around 83 km. The density of ionization at this altitude was about 4 x 10(2) cu cm. A detailed positive ion-chemical scheme was used to reproduce the measured ionization height profiles. The density of NO needed to reproduce the valley in ionization at 83 km came around 5 x 10(5) cu cm. A photochemical treatment without diffusion process was found inadequate to explain this value of NO. Calculations showed that the value of vertical eddy diffusion needed to reproduce the value of NO was around 10(6)sq cm/s. Interestingly, the same value of eddy diffusion coefficient was obtained when derived in the manner described by Thrane and his coworkers using only the positive ion current data of spherical probes.

Profiling of Current Transients in Capacitor Type Diamond Sensors.

PubMed

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-06-08

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo's theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μ(e) = 4000 cm2/Vs and holes μ(h) = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion D(a) = 97 cm2/s and the carrier recombination lifetime τ(R,CVD) ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond.

Diffusion in different models of active Brownian motion

NASA Astrophysics Data System (ADS)

Lindner, B.; Nicola, E. M.

2008-04-01

Active Brownian particles (ABP) have served as phenomenological models of self-propelled motion in biology. We study the effective diffusion coefficient of two one-dimensional ABP models (simplified depot model and Rayleigh-Helmholtz model) differing in their nonlinear friction functions. Depending on the choice of the friction function the diffusion coefficient does or does not attain a minimum as a function of noise intensity. We furthermore discuss the case of an additional bias breaking the left-right symmetry of the system. We show that this bias induces a drift and that it generally reduces the diffusion coefficient. For a finite range of values of the bias, both models can exhibit a maximum in the diffusion coefficient vs. noise intensity.

MEASUREMENT OF EFFECTIVE AIR DIFFUSION COEFFICIENTS FOR TRICHLOROETHENE IN UNDISTURBED SOIL CORES. (R826162)

EPA Science Inventory

Abstract

In this study, we measure effective diffusion coefficients for trichloroethene in undisturbed soil samples taken from Picatinny Arsenal, New Jersey. The measured effective diffusion coefficients ranged from 0.0053 to 0.0609 cm²/s over a range of air...

Thermodiffusion, molecular diffusion and Soret coefficient of binary and ternary mixtures of n-hexane, n-dodecane and toluene.

PubMed

Alonso de Mezquia, David; Wang, Zilin; Lapeira, Estela; Klein, Michael; Wiegand, Simone; Mounir Bou-Ali, M

2014-11-01

In this study, the thermodiffusion, molecular diffusion, and Soret coefficients of 12 binary mixtures composed of toluene, n-hexane and n-dodecane in the whole range of concentrations at atmospheric pressure and temperatures of 298.15 K and 308.15 K have been determined. The experimental measurements have been carried out using the Thermogravitational Column, the Sliding Symmetric Tubes and the Thermal Diffusion Forced Rayleigh Scattering techniques. The results obtained using the different techniques show a maximum deviation of 9% for the thermodiffusion coefficient, 8% for the molecular diffusion coefficient and 2% for the Soret coefficient. For the first time we report a decrease of the thermodiffusion coefficient with increasing ratio of the thermal expansion coefficient and viscosity for a binary mixture of an organic ring compound with a short n-alkane. This observation is discussed in terms of interactions between the different components. Additionally, the thermogravitational technique has been used to measure the thermodiffusion coefficients of four ternary mixtures consisting of toluene, n-hexane and n-dodecane at 298.15 K. In order to complete the study, the values obtained for the molecular diffusion coefficient in binary mixtures, and the thermodiffusion coefficient of binary and ternary mixtures have been compared with recently derived correlations.

Paleohydrologic record from lake brine on the southern High Plains, Texas

USGS Publications Warehouse

Sanford, W.E.; Wood, W.W.

1995-01-01

The timing of changes in the stage and salinity of Double Lakes of Lynn County, Texas, was estimated using dissolved-chloride profiles across an underlying shale layer. Lake conditions over the past 30 to 50 ka can be inferred from the chloride profiles by using the advective velocity of the pore water through the shale and an appropriate coefficient of molecular diffusion. The profiles suggest that net-evaporative conditions existed over the southern High Plains for the past 50 ka; a period of increasing salinity in the lake began at ~20 ka and reached current levels at ~5 ka. In addition, deflationary conditions were present for at least 4 ka, and likely began or were accelerated during the most recent altithermal period at ~5 ka. -from Authors

Diffusion-controlled magnesium isotopic fractionation of a single crystal forsterite evaporated from the solid state

NASA Technical Reports Server (NTRS)

Wang, Jianhua; Davis, Andrew M.; Hashimoto, Akihiko; Clayton, Robert N.

1993-01-01

Though the origin of calcium- and aluminum-rich inclusions (CAI's) in carbonaceous chondrites is till a disputed issue, evaporation is no doubt one of the most important processes for the formation of CAI's in the early solar nebula. The mechanism for production of large isotopic mass fractionation effects in magnesium, silicon, oxygen, and chromium in CAI's can be better understood by examining isotopic fractionation during the evaporation of minerals. New evaporation experiments were performed on single-crystal forsterite. The magnesium isotopic distribution near the evaporating surfaces of the residues using a modified AEI IM-20 ion microprobe to obtain rastered beam depth profiles was measured. A theoretical model was used to explain the profiles and allowed determination of the diffusion coefficient of Mg(++) in forsterite at higher temperatures than previous measurements. The gas/solid isotopic fractionation factor for magnesium for evaporation from solid forsterite was also determined and found to be nearly the same as that for evaporation of liquid Mg2SiO4.

Understanding the interacted mechanism between carbonation and chloride aerosol attack in ordinary Portland cement concrete

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jun; Qiu, Qiwen; Chen, Xiaochi

An experimental study is carried out with the aim to understand the interacted mechanism between carbonation and chloride aerosol attack in ordinary Portland cement (OPC) concrete. Effects of carbonation on the chloride profile, the chloride binding capacity and the chloride diffusion coefficient are evaluated. Besides, effect of chloride aerosol attack on the carbonation rate is investigated. Concrete specimens with three water-to-cement ratios (0.38, 0.47 and 0.53) are fabricated in this work. Tested results demonstrate that carbonation remarkably affects the chloride profile, reduces the chloride binding capacity, and also accelerates the rate of chloride ion diffusion of concrete. Besides, the presencemore » of chloride aerosol can lead to lower the carbonation depth and increase the pH value of carbonated concrete. Microscopic properties such as morphology, porosity, and pore size distribution for the contaminated concretes are explored by scanning electron microscope and mercury intrusion porosimetry, which provide strong evidence to these research findings.« less

Mass transport in polyelectrolyte solutions

NASA Astrophysics Data System (ADS)

Schipper, F. J. M.; Leyte, J. C.

1999-02-01

The self-diffusion coefficients of the three components of a salt-free heavy-water solution of polymethacrylic acid, completely neutralized with tetra-methylammonium hydroxide, were measured over a broad concentration range. Three concentration regions were observed for the self-diffusion of both the polyions and the counterions. At polyion concentrations below 0.01 mol monomer kg-1, the dilute concentration regime for the polymer, the polyion self-diffusion coefficient approaches the self-diffusion coefficient of a freely diffusing rod upon dilution. At polyelectrolyte concentrations above 0.1 mol monomer kg-1, the self-diffusion coefficients of the solvent, the counterions and the polymer decreased with concentration, suggesting that this decrease is due to a topological constraint on the motions of the components. In the intermediate-concentration region, the self-diffusion coefficients of the polyions and the counterions are independent of the concentration. The polyion dynamic behaviour is, in the intermediate- and high-concentration regions, reasonably well described by that of a hard sphere, with a radius of 3.7 nm. A correct prediction for the solvent dynamics is given by the obstruction effect of this hard sphere on the solvent. The relative counterion self-diffusion coefficient is predicted almost quantitatively over the entire concentration range with the Poisson-Boltzmann-Smoluchowski model for the spherical cell, provided that the sphere radius and the number of charges are chosen appropriately (approximately the number of charges in a persistence length). Using this model, the dependence of the counterion self-diffusion coefficient on the ionic strength, polyion concentration and counterion radius is calculated quantitatively over a large concentration range.

Influence of diffuse reflectance measurement accuracy on the scattering coefficient in determination of optical properties with integrating sphere optics (a secondary publication).

PubMed

Horibe, Takuro; Ishii, Katsunori; Fukutomi, Daichi; Awazu, Kunio

2015-12-30

An estimation error of the scattering coefficient of hemoglobin in the high absorption wavelength range has been observed in optical property calculations of blood-rich tissues. In this study, the relationship between the accuracy of diffuse reflectance measurement in the integrating sphere and calculated scattering coefficient was evaluated with a system to calculate optical properties combined with an integrating sphere setup and the inverse Monte Carlo simulation. Diffuse reflectance was measured with the integrating sphere using a small incident port diameter and optical properties were calculated. As a result, the estimation error of the scattering coefficient was improved by accurate measurement of diffuse reflectance. In the high absorption wavelength range, the accuracy of diffuse reflectance measurement has an effect on the calculated scattering coefficient.

Comparison of Experimental Methods for Estimating Matrix Diffusion Coefficients for Contaminant Transport Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Telfeyan, Katherine Christina; Ware, Stuart Douglas; Reimus, Paul William

Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%,more » and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.« less

Comparison of experimental methods for estimating matrix diffusion coefficients for contaminant transport modeling

NASA Astrophysics Data System (ADS)

Telfeyan, Katherine; Ware, S. Doug; Reimus, Paul W.; Birdsell, Kay H.

2018-02-01

Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.

Determination of pollutant diffusion coefficients in naturally formed biofilms using a single tube extractive membrane bioreactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, S.F.; Splendiani, A.; Freitas dos Santos, L.M.

A novel technique has been used to determine the effective diffusion coefficients for 1,1,2-trichloroethane (TCE), a nonreacting tracer, in biofilms growing on the external surface of a silicone rubber membrane tube during degradation of 1,2-dichloroethane (DCE) by Xanthobacter autotrophicus GJ10 and monochlorobenzene (MCB) by Pseudomonas JS150. Experiments were carried out in a single tube extractive membrane bioreactor (STEMB), whose configuration makes it possible to measure the transmembrane flux of substrates. A video imaging technique (VIT) was employed for in situ biofilm thickness measurement and recording. Diffusion coefficients of TCE in the biofilms and TCE mass transfer coefficients in the liquidmore » films adjacent to the biofilms were determined simultaneously using a resistances-in-series diffusion model. It was found that the flux and overall mass transfer coefficient of TCE decrease with increasing biofilm thickness, showing the importance of biofilm diffusion on the mass transfer process. Similar fluxes were observed for the nonreacting tracer (TCE) and the reactive substrates (MCB or DCE), suggesting that membrane-attached biofilm systems can be rate controlled primarily by substrate diffusion. The TCE diffusion coefficient in the JS150 biofilm appeared to be dependent on biofilm thickness, decreasing markedly for biofilm thicknesses of >1 mm. The values of the TCE diffusion coefficients in the JS150 biofilms <1-mm thick are approximately twice those in water and fall to around 30% of the water value for biofilms >1-mm thick.« less

Diffusion and plasticity at high temperature

NASA Astrophysics Data System (ADS)

Philibert, J.

1991-06-01

High temperature plastic deformation requires atomic migration whatever the mechanism of deformation. The constitutive equations contain a diffusion coefficient and the deformation rate follows an Arrhenius law. This paper will only discuss the case of viscous creep in order to elucidate the nature of the diffusion processes and the expression of the diffusion coefficient involved in alloys or compounds. La déformation plastique à haute température met en jeu des migrations atomiques, quel que soit le mécanisme de déformation. Les lois de comportement contiennent donc un coefficient de diffusion et la vitesse de déformation obéit à une loi d'Arrhenius. Dans cet article, qui ne conceme qu'un seul type de déformation, lefluage visqueux, on s'efforce de préciser la nature des processus de diffusion et du coefficient de diffusion mis en jeu dans le cas des alliages et des composés.

Theoretical and Experimental Investigation of the Translational Diffusion of Proteins in the Vicinity of Temperature-Induced Unfolding Transition.

PubMed

Molchanov, Stanislav; Faizullin, Dzhigangir A; Nesmelova, Irina V

2016-10-06

Translational diffusion is the most fundamental form of transport in chemical and biological systems. The diffusion coefficient is highly sensitive to changes in the size of the diffusing species; hence, it provides important information on the variety of macromolecular processes, such as self-assembly or folding-unfolding. Here, we investigate the behavior of the diffusion coefficient of a macromolecule in the vicinity of heat-induced transition from folded to unfolded state. We derive the equation that describes the diffusion coefficient of the macromolecule in the vicinity of the transition and use it to fit the experimental data from pulsed-field-gradient nuclear magnetic resonance (PFG NMR) experiments acquired for two globular proteins, lysozyme and RNase A, undergoing temperature-induced unfolding. A very good qualitative agreement between the theoretically derived diffusion coefficient and experimental data is observed.

Carbohydrate hydrogels with stabilized phage particles for bacterial biosensing: bacterium diffusion studies.

PubMed

Balcão, Victor M; Barreira, Sérgio V P; Nunes, Thiago M; Chaud, Marco V; Tubino, Matthieu; Vila, Marta M D C

2014-02-01

Bacteriophage particles have been reported as potentially useful in the development of diagnosis tools for pathogenic bacteria as they specifically recognize and lyse bacterial isolates thus confirming the presence of viable cells. One of the most representative microorganisms associated with health care services is the bacterium Pseudomonas aeruginosa, which alone is responsible for nearly 15% of all nosocomial infections. In this context, structural and functional stabilization of phage particles within biopolymeric hydrogels, aiming at producing cheap (chromogenic) bacterial biosensing devices, has been the goal of a previous research effort. For this, a detailed knowledge of the bacterial diffusion profile into the hydrogel core, where the phage particles lie, is of utmost importance. In the present research effort, the bacterial diffusion process into the biopolymeric hydrogel core was mathematically described and the theoretical simulations duly compared with experimental results, allowing determination of the effective diffusion coefficients of P. aeruginosa in the agar and calcium alginate hydrogels tested.

Three FORTRAN programs for finite-difference solutions to binary diffusion in one and two phases with composition-and time-dependent diffusion coefficients

USGS Publications Warehouse

Sanford, R.F.

1982-01-01

Geological examples of binary diffusion are numerous. They are potential indicators of the duration and rates of geological processes. Analytical solutions to the diffusion equations generally do not allow for variable diffusion coefficients, changing boundary conditions, and impingement of diffusion fields. The three programs presented here are based on Crank-Nicholson finite-difference approximations, which can take into account these complicating factors. Program 1 describes the diffusion of a component into an initially homogeneous phase that has a constant surface composition. Specifically it is written for Fe-Mg exchange in olivine at oxygen fugacities appropriate for the lunar crust, but other components, phases, or fugacities may be substituted by changing the values of the diffusion coefficient. Program 2 simulates the growth of exsolution lamellae. Program 3 describes the growth of reaction rims. These two programs are written for pseudobinary Ca-(Mg, Fe) exchange in pyroxenes. In all three programs, the diffusion coefficients and boundary conditions can be varied systematically with time. To enable users to employ widely different numerical values for diffusion coefficients and diffusion distance, the grid spacing in the space dimension and the increment by which the grid spacing in the time dimension is increased at each time step are input constants that can be varied each time the programs are run to yield a solution of the desired accuracy. ?? 1982.

Self diffusion of interacting membrane proteins.

PubMed Central

Abney, J R; Scalettar, B A; Owicki, J C

1989-01-01

A two-dimensional version of the generalized Smoluchowski equation is used to analyze the time (or distance) dependent self diffusion of interacting membrane proteins in concentrated membrane systems. This equation provides a well established starting point for descriptions of the diffusion of particles that interact through both direct and hydrodynamic forces; in this initial work only the effects of direct interactions are explicitly considered. Data describing diffusion in the presence of hard-core repulsions, soft repulsions, and soft repulsions with weak attractions are presented. The effect that interactions have on the self-diffusion coefficient of a real protein molecule from mouse liver gap junctions is also calculated. The results indicate that self diffusion is always inhibited by direct interactions; this observation is interpreted in terms of the caging that will exist at finite protein concentration. It is also noted that, over small distance scales, the diffusion coefficient is determined entirely by the very strong Brownian forces; therefore, as a function of displacement the self-diffusion coefficient decays (rapidly) from its value at infinite dilution to its steady-state interaction-averaged value. The steady-state self-diffusion coefficient describes motion over distance scales that range from approximately 10 nm to cellular dimensions and is the quantity measured in fluorescence recovery after photobleaching experiments. The short-ranged behavior of the diffusion coefficient is important on the interparticle-distance scale and may therefore influence the rate at which nearest-neighbor collisional processes take place. The hard-disk theoretical results presented here are in excellent agreement with lattice Monte-Carlo results obtained by other workers. The concentration dependence of experimentally measured diffusion coefficients of antibody-hapten complexes bound to the membrane surface is consistent with that predicted by the theory. The variation in experimental diffusion coefficients of integral membrane proteins is greater than that predicted by the theory, and may also reflect protein-induced perturbations in membrane viscosity. PMID:2720077

Determination of malignancy and characterization of hepatic tumor type with diffusion-weighted magnetic resonance imaging: comparison of apparent diffusion coefficient and intravoxel incoherent motion-derived measurements.

PubMed

Doblas, Sabrina; Wagner, Mathilde; Leitao, Helena S; Daire, Jean-Luc; Sinkus, Ralph; Vilgrain, Valérie; Van Beers, Bernard E

2013-10-01

The objective of this study was to compare the value of the apparent diffusion coefficient (ADC) determined with 3 b values and the intravoxel incoherent motion (IVIM)-derived parameters in the determination of malignancy and characterization of hepatic tumor type. Seventy-six patients with 86 solid hepatic lesions, including 8 hemangiomas, 20 lesions of focal nodular hyperplasia, 9 adenomas, 30 hepatocellular carcinomas, 13 metastases, and 6 cholangiocarcinomas, were assessed in this prospective study. Diffusion-weighted images were acquired with 11 b values to measure the ADCs (with b = 0, 150, and 500 s/mm) and the IVIM-derived parameters, namely, the pure diffusion coefficient and the perfusion-related diffusion fraction and coefficient. The diffusion parameters were compared between benign and malignant tumors and between tumor types, and their diagnostic value in identifying tumor malignancy was assessed. The apparent and pure diffusion coefficients were significantly higher in benign than in malignant tumors (benign: 2.32 [0.87] × 10 mm/s and 1.42 [0.37] × 10 mm/s vs malignant: 1.64 [0.51] × 10 mm/s and 1.14 [0.28] × 10 mm/s, respectively; P < 0.0001 and P = 0.0005), whereas the perfusion-related diffusion parameters did not differ significantly between the 2 groups. The apparent and pure diffusion coefficients provided similar accuracy in assessing tumor malignancy (areas under the receiver operating characteristic curve of 0.770 and 0.723, respectively). In the multigroup analysis, the ADC was found to be significantly higher in hemangiomas than in hepatocellular carcinomas, metastases, and cholangiocarcinomas. In the same manner, it was higher in lesions of focal nodular hyperplasia than in metastases and cholangiocarcinomas. However, the pure diffusion coefficient was significantly higher only in hemangiomas versus hepatocellular and cholangiocellular carcinomas. Compared with the ADC, the diffusion parameters derived from the IVIM model did not improve the determination of malignancy and characterization of hepatic tumor type.

Maxwell-Stefan diffusion coefficient estimation for ternary systems: an ideal ternary alcohol system.

PubMed

Allie-Ebrahim, Tariq; Zhu, Qingyu; Bräuer, Pierre; Moggridge, Geoff D; D'Agostino, Carmine

2017-06-21

The Maxwell-Stefan model is a popular diffusion model originally developed to model diffusion of gases, which can be considered thermodynamically ideal mixtures, although its application has been extended to model diffusion in non-ideal liquid mixtures as well. A drawback of the model is that it requires the Maxwell-Stefan diffusion coefficients, which are not based on measurable quantities but they have to be estimated. As a result, numerous estimation methods, such as the Darken model, have been proposed to estimate these diffusion coefficients. However, the Darken model was derived, and is only well defined, for binary systems. This model has been extended to ternary systems according to two proposed forms, one by R. Krishna and J. M. van Baten, Ind. Eng. Chem. Res., 2005, 44, 6939-6947 and the other by X. Liu, T. J. H. Vlugt and A. Bardow, Ind. Eng. Chem. Res., 2011, 50, 10350-10358. In this paper, the two forms have been analysed against the ideal ternary system of methanol/butan-1-ol/propan-1-ol and using experimental values of self-diffusion coefficients. In particular, using pulsed gradient stimulated echo nuclear magnetic resonance (PGSTE-NMR) we have measured the self-diffusion coefficients in various methanol/butan-1-ol/propan-1-ol mixtures. The experimental values of self-diffusion coefficients were then used as the input data required for the Darken model. The predictions of the two proposed multicomponent forms of this model were then compared to experimental values of mutual diffusion coefficients for the ideal alcohol ternary system. This experimental-based approach showed that the Liu's model gives better predictions compared to that of Krishna and van Baten, although it was only accurate to within 26%. Nonetheless, the multicomponent Darken model in conjunction with self-diffusion measurements from PGSTE-NMR represents an attractive method for a rapid estimation of mutual diffusion in multicomponent systems, especially when compared to exhaustive MD simulations.

Experimental study of mass diffusion coefficients of hydrogen in dimethyl phosphate and n-heptane

NASA Astrophysics Data System (ADS)

Guo, Y.; Zhu, L. K.; Zhang, Y. P.; Liu, J.; Guo, J. S.

2017-11-01

In this study, a laser holographic interferometer experimental system was developed for studying the gas-liquid mass diffusion coefficient. Then the experimental system’s uncertainty was analyzed to be at most ±0.2% therefore, this system was reliable. The mass diffusion coefficient of hydrogen in dimethyl phosphate and n-heptane was measured at atmospheric pressure in the temperature range of 273.15-338.15 K. Then, the experimental data were used to fit the correlations of the mass diffusion coefficient of hydrogen in dimethyl phosphate and n-heptane with temperature.

Chromatographic determination of the diffusion coefficients of light hydrocarbons in polymers

NASA Astrophysics Data System (ADS)

Yakubenko, E. E.; Korolev, A. A.; Chapala, P. P.; Bermeshev, M. V.; Kanat'eva, A. Yu.; Kurganov, A. A.

2017-01-01

Gas-chromatographic determination of the diffusion coefficients that allows for the compressibility of the mobile phase has been suggested. The diffusion coefficients were determined for light hydrocarbons C1-C4 in four polymers with a high free volume, which are candidates for use as gas-separating membranes. The diffusion coefficients calculated from chromatographic data were shown to be one or two orders of magnitude smaller than the values obtained by the membrane method. This may be due to the presence of an additional flow through the membrane caused by the pressure gradient across the membrane in membrane methods.

Simultaneous aerosol/ocean products retrieved during the 2014 SABOR campaign using the NASA Research Scanning Polarimeter (RSP)

NASA Astrophysics Data System (ADS)

Stamnes, S.; Hostetler, C. A.; Ferrare, R. A.; Hair, J. W.; Burton, S. P.; Liu, X.; Hu, Y.; Stamnes, K. H.; Chowdhary, J.; Brian, C.

2017-12-01

The SABOR (Ship-Aircraft Bio-Optical Research) campaign was conducted during the summer of 2014, in the Atlantic Ocean, over the Chesapeake Bay and the eastern coastal region of the United States. The NASA GISS Research Scanning Polarimeter, a multi-angle, multi-spectral polarimeter measured the upwelling polarized radiances from a B200 aircraft. We present results from the new "MAPP" algorithm for RSP that is based on optimal estimation and that can retrieve simultaneous aerosol microphysical properties (including effective radius, single-scattering albedo, and real refractive index) and ocean color products using accurate radiative transfer and Mie calculations. The algorithm was applied to data collected during SABOR to retrieve aerosol microphysics and ocean products for all Aerosols-Above-Ocean (AAO) scenes. The RSP MAPP products are compared against collocated aerosol extinction and backscatter profiles collected by the NASA LaRC airborne High Spectral Resolution Lidar (HSRL-1), including lidar depth profiles of the ocean diffuse attenuation coefficient and the hemispherical backscatter coefficient.

Experimental Determination of Infrared Extinction Coefficients of Interplanetary Dust Particles

NASA Technical Reports Server (NTRS)

Spann, J. F., Jr.; Abbas, M. M.

1998-01-01

This technique is based on irradiating a single isolated charged dust particle suspended in balance by an electric field, and measuring the scattered radiation as a function of angle. The observed scattered intensity profile at a specific wavelength obtained for a dust particle of known composition is compared with Mie theory calculations, and the variable parameters relating to the particle size and complex refractive index are adjusted for a best fit between the two profiles. This leads to a simultaneous determination of the particle radius, the complex refractive index, and the scattering and extinction coefficients. The results of these experiments can be utilized to examine the IRAS and DIRBE (Diffuse Infrared Background Experiment) infrared data sets in order to determine the dust particle physical characteristics and distributions by using infrared models and inversion techniques. This technique may also be employed for investigation of the rotational bursting phenomena whereby large size cosmic and interplanetary particles are believed to fragment into smaller dust particles.

Field-scale effective matrix diffusion coefficient for fractured rock: results from literature survey.

PubMed

Zhou, Quanlin; Liu, Hui-Hai; Molz, Fred J; Zhang, Yingqi; Bodvarsson, Gudmundur S

2007-08-15

Matrix diffusion is an important mechanism for solute transport in fractured rock. We recently conducted a literature survey on the effective matrix diffusion coefficient, D(m)(e), a key parameter for describing matrix diffusion processes at the field scale. Forty field tracer tests at 15 fractured geologic sites were surveyed and selected for the study, based on data availability and quality. Field-scale D(m)(e) values were calculated, either directly using data reported in the literature, or by reanalyzing the corresponding field tracer tests. The reanalysis was conducted for the selected tracer tests using analytic or semi-analytic solutions for tracer transport in linear, radial, or interwell flow fields. Surveyed data show that the scale factor of the effective matrix diffusion coefficient (defined as the ratio of D(m)(e) to the lab-scale matrix diffusion coefficient, D(m), of the same tracer) is generally larger than one, indicating that the effective matrix diffusion coefficient in the field is comparatively larger than the matrix diffusion coefficient at the rock-core scale. This larger value can be attributed to the many mass-transfer processes at different scales in naturally heterogeneous, fractured rock systems. Furthermore, we observed a moderate, on average trend toward systematic increase in the scale factor with observation scale. This trend suggests that the effective matrix diffusion coefficient is likely to be statistically scale-dependent. The scale-factor value ranges from 0.5 to 884 for observation scales from 5 to 2000 m. At a given scale, the scale factor varies by two orders of magnitude, reflecting the influence of differing degrees of fractured rock heterogeneity at different geologic sites. In addition, the surveyed data indicate that field-scale longitudinal dispersivity generally increases with observation scale, which is consistent with previous studies. The scale-dependent field-scale matrix diffusion coefficient (and dispersivity) may have significant implications for assessing long-term, large-scale radionuclide and contaminant transport events in fractured rock, both for nuclear waste disposal and contaminant remediation.

Molecular dynamics simulation of real-fluid mutual diffusion coefficients with the Lennard-Jones potential model

NASA Astrophysics Data System (ADS)

Stoker, J. M.; Rowley, R. L.

1989-09-01

Mutual diffusion coefficients for selected alkanes in carbon tetrachloride were calculated using molecular dynamics and Lennard-Jones (LJ) potentials. Use of effective spherical LJ parameters is desirable when possible for two reasons: (i) computer time is saved due to the simplicity of the model and (ii) the number of parameters in the model is kept to a minimum. Results of this study indicate that mutual diffusivity is particularly sensitive to the molecular size cross parameter, σ12, and that the commonly used Lorentz-Berthelot rules are inadequate for mixtures in which the component structures differ significantly. Good agreement between simulated and experimental mutual diffusivities is obtained with a combining rule for σ12 which better represents these asymmetric mixtures using pure component LJ parameters obtained from self-diffusion coefficient data. The effect of alkane chain length on the mutual diffusion coefficient is correctly predicted. While the effects of alkane branching upon the diffusion coefficient are comparable in size to the uncertainty of these calculations, the qualitative trend due to branching is also correctly predicted by the MD results.

Time of Flight Electrochemistry: Diffusion Coefficient Measurements Using Interdigitated Array (IDA) Electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Fei; Kolesov, Grigory; Parkinson, Bruce A.

2014-09-26

A simple and straightforward method for measuring diffusion coefficients using interdigitated array (IDA) electrodes is reported. The method does not require that the exact electrode area be known but depends only the size of the gap between the IDA electrode pairs. Electroactive molecules produced at the generator electrode of the IDA by a voltage step or scan can diffuse to the collector electrode and the time delay before the current for the reverse electrochemical reaction is detected at the collector is used to calculate the diffusion coefficient. The measurement of the diffusion rate of Ru(NH3)6+2 in aqueous solution has beenmore » used as an example measuring diffusion coefficients using this method. Additionally, a digital simulation of the electrochemical response of the IDA electrodes was used to simulate the entire current/voltage/time behavior of the system and verify the experimentally measured diffusion coefficients. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Serial diffusion-weighted imaging in subacute sclerosing panencephalitis.

PubMed

Kanemura, Hideaki; Aihara, Masao

2008-06-01

Subacute sclerosing panencephalitis may be associated with clinical features of frontal lobe dysfunction. We previously reported that frontal lobe volume falls significantly as clinical stage progresses, using three-dimensional magnetic resonance imaging-based brain volumetry. The hypothesis that frontal volume increases correlate with clinical improvement, however, was not tested in our previous study. Therefore, we reevaluated our patient with subacute sclerosing panencephalitis, to determine whether apparent diffusion coefficient maps can characterize the clinical course of subacute sclerosing panencephalitis. We studied an 8-year-old boy with subacute sclerosing panencephalitis, using serial diffusion-weighted imaging magnetic resonance imaging, and measured the regional apparent diffusion coefficient. The regional apparent diffusion coefficient of the frontal lobe decreased significantly with clinical progression, whereas it increased to within normal range during clinical improvements. The apparent diffusion coefficient of the other regions did not change. These results suggest that the clinical signs of patients with subacute sclerosing panencephalitis are attributable to frontal lobe dysfunction, and that apparent diffusion coefficient measurements may be useful in predicting the clinical course of subacute sclerosing panencephalitis.

A new methodology for determination of macroscopic transport parameters in drying porous media

NASA Astrophysics Data System (ADS)

Attari Moghaddam, A.; Kharaghani, A.; Tsotsas, E.; Prat, M.

2015-12-01

Two main approaches have been used to model the drying process: The first approach considers the partially saturated porous medium as a continuum and partial differential equations are used to describe the mass, momentum and energy balances of the fluid phases. The continuum-scale models (CM) obtained by this approach involve constitutive laws which require effective material properties, such as the diffusivity, permeability, and thermal conductivity which are often determined by experiments. The second approach considers the material at the pore scale, where the void space is represented by a network of pores (PN). Micro- or nanofluidics models used in each pore give rise to a large system of ordinary differential equations with degrees of freedom at each node of the pore network. In this work, the moisture transport coefficient (D), the pseudo desorption isotherm inside the network and at the evaporative surface are estimated from the post-processing of the three-dimensional pore network drying simulations for fifteen realizations of the pore space geometry from a given probability distribution. A slice sampling method is used in order to extract these parameters from PN simulations. The moisture transport coefficient obtained in this way is shown in Fig. 1a. The minimum of average D values demonstrates the transition between liquid dominated moisture transport region and vapor dominated moisture transport region; a similar behavior has been observed in previous experimental findings. A function is fitted to the average D values and then is fed into the non-linear moisture diffusion equation. The saturation profiles obtained from PN and CM simulations are shown in Fig. 1b. Figure 1: (a) extracted moisture transport coefficient during drying for fifteen realizations of the pore network, (b) average moisture profiles during drying obtained from PN and CM simulations.

Quantitative differentiation of breast lesions at 3T diffusion-weighted imaging (DWI) using the ratio of distributed diffusion coefficient (DDC).

PubMed

Ertas, Gokhan; Onaygil, Can; Akin, Yasin; Kaya, Handan; Aribal, Erkin

2016-12-01

To investigate the accuracy of diffusion coefficients and diffusion coefficient ratios of breast lesions and of glandular breast tissue from mono- and stretched-exponential models for quantitative diagnosis in diffusion-weighted magnetic resonance imaging (MRI). We analyzed pathologically confirmed 170 lesions (85 benign and 85 malignant) imaged using a 3.0T MR scanner. Small regions of interest (ROIs) focusing on the highest signal intensity for lesions and also for glandular tissue of contralateral breast were obtained. Apparent diffusion coefficient (ADC) and distributed diffusion coefficient (DDC) were estimated by performing nonlinear fittings using mono- and stretched-exponential models, respectively. Coefficient ratios were calculated by dividing the lesion coefficient by the glandular tissue coefficient. A stretched exponential model provides significantly better fits then the monoexponential model (P < 0.001): 65% of the better fits for glandular tissue and 71% of the better fits for lesion. High correlation was found in diffusion coefficients (0.99-0.81 and coefficient ratios (0.94) between the models. The highest diagnostic accuracy was found by the DDC ratio (area under the curve [AUC] = 0.93) when compared with lesion DDC, ADC ratio, and lesion ADC (AUC = 0.91, 0.90, 0.90) but with no statistically significant difference (P > 0.05). At optimal thresholds, the DDC ratio achieves 93% sensitivity, 80% specificity, and 87% overall diagnostic accuracy, while ADC ratio leads to 89% sensitivity, 78% specificity, and 83% overall diagnostic accuracy. The stretched exponential model fits better with signal intensity measurements from both lesion and glandular tissue ROIs. Although the DDC ratio estimated by using the model shows a higher diagnostic accuracy than the ADC ratio, lesion DDC, and ADC, it is not statistically significant. J. Magn. Reson. Imaging 2016;44:1633-1641. © 2016 International Society for Magnetic Resonance in Medicine.

Diffusion coefficients of nitric oxide in water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Pokharel, Sunil; Pantha, Nurapati; Adhikari, N. P.

2016-09-01

Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute-solute, solute-solvent and solvent-solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample. The self-diffusion coefficient of the solvent is calculated by using mean square displacement (MSD) where as that for solute (NO) is calculated by using MSD and velocity auto-correlation function (VACF). The results are then compared with the available experimental values. The results from the present work for water come in good agreement, very precise at low temperatures, with the experimental values. The diffusion coefficients of NO, on the other hands, agree well with the available theoretical studies, and also with experiment at low temperatures (up to 310 K). The results at the higher temperatures (up to 333 K), however, deviate significantly with the experimental observations. Also, the mutual diffusion coefficients of NO in water have been calculated by using Darken’s relation. The temperature dependence of the calculated diffusion coefficients follow the Arrhenius behavior.

The Gini coefficient: a methodological pilot study to assess fetal brain development employing postmortem diffusion MRI.

PubMed

Viehweger, Adrian; Riffert, Till; Dhital, Bibek; Knösche, Thomas R; Anwander, Alfred; Stepan, Holger; Sorge, Ina; Hirsch, Wolfgang

2014-10-01

Diffusion-weighted imaging (DWI) is important in the assessment of fetal brain development. However, it is clinically challenging and time-consuming to prepare neuromorphological examinations to assess real brain age and to detect abnormalities. To demonstrate that the Gini coefficient can be a simple, intuitive parameter for modelling fetal brain development. Postmortem fetal specimens(n = 28) were evaluated by diffusion-weighted imaging (DWI) on a 3-T MRI scanner using 60 directions, 0.7-mm isotropic voxels and b-values of 0, 150, 1,600 s/mm(2). Constrained spherical deconvolution (CSD) was used as the local diffusion model. Fractional anisotropy (FA), apparent diffusion coefficient (ADC) and complexity (CX) maps were generated. CX was defined as a novel diffusion metric. On the basis of those three parameters, the Gini coefficient was calculated. Study of fetal brain development in postmortem specimens was feasible using DWI. The Gini coefficient could be calculated for the combination of the three diffusion parameters. This multidimensional Gini coefficient correlated well with age (Adjusted R(2) = 0.59) between the ages of 17 and 26 gestational weeks. We propose a new method that uses an economics concept, the Gini coefficient, to describe the whole brain with one simple and intuitive measure, which can be used to assess the brain's developmental state.

Quantification of atmospheric methane oxidation in glacier forefields: Initial survey results

NASA Astrophysics Data System (ADS)

Nauer, Philipp A.; Schroth, Martin H.; Pinto, Eric A.; Zeyer, Josef

2010-05-01

The oxidation of CH4 by methanotrophic bacteria is the only known terrestrial sink for atmospheric CH4. Aerobic methanotrophs are active in soils and sediments under various environmental conditions. However, little is known about the activity and abundance of methanotrophs in pioneering ecosystems and their role in succession. In alpine environments, receding glaciers pose a unique opportunity to investigate soil development and ecosystem succession. In an initial survey during summer and autumn 2009 we probed several locations in the forefields of four glaciers in the Swiss Alps to quantify the turnover of atmospheric methane in recently exposed soils. Three glacier forefields (the Stein, Steinlimi and Tiefen) are situated on siliceous bedrock, while one (the Griessen) is situated on calcareous bedrock. We sampled soil air from different depths to generate CH4 concentration profiles for qualitative analysis. At selected locations we applied surface Gas Push-Pull Tests (GPPT) to estimate first-order rate coefficients of CH4 oxidation. The test consists of a controlled injection of the reactants CH4 and O2 and the tracer Ar into and out of the soil at the same location. A top-closed steel cylinder previously emplaced in the soil encloses the injected gas mixture to ensure sufficient reaction times. Rate coefficients can be derived from differences of reactant and tracer breakthrough curves. In one GPPT we employed 13C-CH4 and measured the evolution of δ13C of extracted CO2. To confirm rate coefficients obtained by GPPTs we estimated effective soil diffusivity from soil core samples and fitted a diffusion-consumption model to our profile data. A qualitative analysis of the concentration profiles showed little activity in the forefields on siliceous bedrock, with only one out of fifteen locations exhibiting substantially lower CH4 concentrations in the soil compared to the atmosphere. The surface GPPTs with conventional CH4 at the active location were not sensitive enough to derive meaningful first-order rate coefficients of CH4 oxidation. The more sensitive GPPT with 13C-CH4 resulted in a coefficient of 0.025 h-1, close to the value of 0.011 h-1 estimated from the corresponding concentration profile. Activities in the forefield on calcareous bedrock were substantially higher, with decreased CH4 concentrations in the soil at three out of five locations. Estimated first-order rate coefficients from GPPT and profile at one selected location were 0.6 h-1 and 1.3 h-1, respectively, one to two orders of magnitude higher than values from the siliceous forefield. Additional analysis by quantitative PCR revealed substantially lower numbers of pmoA gene copies per g soil at the active location in the siliceous forefield compared to the selected location in the calcareous forefield. Reasons for these differences in activity and abundance are still unknown and will be subject of further investigations in an upcoming field campaign. The GPPT in combination with δ13C analysis of extracted CO2 appeared to be a functioning approach to sensitively quantify low CH4 turnover.

Diffusion Profiling via a Histogram Approach Distinguishes Low-grade from High-grade Meningiomas, Can Reflect the Respective Proliferative Potential and Progesterone Receptor Status.

PubMed

Gihr, Georg Alexander; Horvath-Rizea, Diana; Garnov, Nikita; Kohlhof-Meinecke, Patricia; Ganslandt, Oliver; Henkes, Hans; Meyer, Hans Jonas; Hoffmann, Karl-Titus; Surov, Alexey; Schob, Stefan

2018-02-01

Presurgical grading, estimation of growth kinetics, and other prognostic factors are becoming increasingly important for selecting the best therapeutic approach for meningioma patients. Diffusion-weighted imaging (DWI) provides microstructural information and reflects tumor biology. A novel DWI approach, histogram profiling of apparent diffusion coefficient (ADC) volumes, provides more distinct information than conventional DWI. Therefore, our study investigated whether ADC histogram profiling distinguishes low-grade from high-grade lesions and reflects Ki-67 expression and progesterone receptor status. Pretreatment ADC volumes of 37 meningioma patients (28 low-grade, 9 high-grade) were used for histogram profiling. WHO grade, Ki-67 expression, and progesterone receptor status were evaluated. Comparative and correlative statistics investigating the association between histogram profiling and neuropathology were performed. The entire ADC profile (p10, p25, p75, p90, mean, median) was significantly lower in high-grade versus low-grade meningiomas. The lower percentiles, mean, and modus showed significant correlations with Ki-67 expression. Skewness and entropy of the ADC volumes were significantly associated with progesterone receptor status and Ki-67 expression. ROC analysis revealed entropy to be the most accurate parameter distinguishing low-grade from high-grade meningiomas. ADC histogram profiling provides a distinct set of parameters, which help differentiate low-grade versus high-grade meningiomas. Also, histogram metrics correlate significantly with histological surrogates of the respective proliferative potential. More specifically, entropy revealed to be the most promising imaging biomarker for presurgical grading. Both, entropy and skewness were significantly associated with progesterone receptor status and Ki-67 expression and therefore should be investigated further as predictors for prognostically relevant tumor biological features. Since absolute ADC values vary between MRI scanners of different vendors and field strengths, their use is more limited in the presurgical setting.

Transport Mechanism of Guest Methane in Water-Filled Nanopores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bui, Tai; Phan, Anh; Cole, David R.

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of selected solid substrates using classical molecular dynamics simulations. The transport mechanism was elucidated via the implementation of the well-tempered metadynamics algorithm, which allowed for the quantification and visualization of the free energy landscape sampled by the guest molecule. Models for silica, magnesium oxide, alumina, muscovite, and calcite were used as solid substrates. Slit-shaped pores of width 1 nm were carved out of these materials and filled with liquid water. Methane was then inserted at low concentration. The results show that the diffusion of methane throughmore » the hydrated pores is strongly dependent on the solid substrate. While methane molecules diffuse isotropically along the directions parallel to the pore surfaces in most of the pores considered, anisotropic diffusion was observed in the hydrated calcite pore. The differences observed in the various pores are due to local molecular properties of confined water, including molecular structure and solvation free energy. The transport mechanism and the diffusion coefficients are dependent on the free energy barriers encountered by one methane molecule as it migrates from one preferential adsorption site to a neighboring one. It was found that the heterogeneous water distribution in different hydration layers and the low free energy pathways in the plane parallel to the pore surfaces yield the anisotropic diffusion of methane molecules in the hydrated calcite pore. Our observations contribute to an ongoing debate on the relation between local free energy profiles and diffusion coefficients and could have important practical consequences in various applications, ranging from the design of selective membranes for gas separations to the sustainable deployment of shale gas.« less

Can the Lyman Continuum Leaked Out of H II Regions Explain Diffuse Ionized Gas?

NASA Astrophysics Data System (ADS)

Seon, Kwang-Il

2009-09-01

We present an attempt to explain the diffuse Hα emission of a face-on galaxy M 51 with the "standard" photoionization model, in which the Lyman continuum (Lyc) escaping from H II regions propagates large distances into the diffuse interstellar medium (ISM). The diffuse Hα emission of M 51 is analyzed using thin slab models and exponential disk models in the context of the "on-the-spot" approximation. The scale height of the ionized gas needed to explain the diffuse Hα emission with the scenario is found to be of the order of ~1-2 kpc, consistent with those of our Galaxy and edge-on galaxies. The model also provides a vertical profile, when the galaxy is viewed edge-on, consisting of two-exponential components. However, it is found that an incredibly low absorption coefficient of κ0 ≈ 0.4-0.8 kpc-1 at the galactic plane, or, equivalently, an effective cross section as low as σeff ~ 10-5 of the photoionization cross section at 912 Å is required to allow the stellar Lyc photons to travel through the H I disk. Such a low absorption coefficient is out of accord with the properties of the ISM. Furthermore, we found that even the model that has the diffuse ionized gas (DIG) phase only and no H I gas phase shows highly concentrated Hα emissions around H II regions, and can account for only lsim26% of the Hα luminosity of the DIG. This result places a strong constraint on the ionizing source of the DIG. We also report that the Hα intensity distribution functions not only of the DIG, but also of H II regions in M 51, appear to be lognormal.

Measurement of the eddy diffusion term in chromatographic columns. I. Application to the first generation of 4.6mm I.D. monolithic columns.

PubMed

Gritti, Fabrice; Guiochon, Georges

2011-08-05

The corrected heights equivalent to a theoretical plate (HETP) of three 4.6mm I.D. monolithic Onyx-C(18) columns (Onyx, Phenomenex, Torrance, CA) of different lengths (2.5, 5, and 10 cm) are reported for retained (toluene, naphthalene) and non-retained (uracil, caffeine) small molecules. The moments of the peak profiles were measured according to the accurate numerical integration method. Correction for the extra-column contributions was systematically applied. The peak parking method was used in order to measure the bulk diffusion coefficients of the sample molecules, their longitudinal diffusion terms, and the eddy diffusion term of the three monolithic columns. The experimental results demonstrate that the maximum efficiency was 60,000 plates/m for retained compounds. The column length has a large impact on the plate height of non-retained species. These observations were unambiguously explained by a large trans-column eddy diffusion term in the van Deemter HETP equation. This large trans-rod eddy diffusion term is due to the combination of a large trans-rod velocity bias (≃3%), a small radial dispersion coefficient in silica monolithic columns, and a poorly designed distribution and collection of the sample streamlets at the inlet and outlet of the monolithic rod. Improving the performance of large I.D. monolithic columns will require (1) a detailed knowledge of the actual flow distribution across and along these monolithic rod and (2) the design of appropriate inlet and outlet distributors designed to minimize the nefarious impact of the radial flow heterogeneity on band broadening. Copyright © 2011 Elsevier B.V. All rights reserved.

Transport Mechanism of Guest Methane in Water-Filled Nanopores

DOE PAGES

Bui, Tai; Phan, Anh; Cole, David R.; ...

2017-05-11

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of selected solid substrates using classical molecular dynamics simulations. The transport mechanism was elucidated via the implementation of the well-tempered metadynamics algorithm, which allowed for the quantification and visualization of the free energy landscape sampled by the guest molecule. Models for silica, magnesium oxide, alumina, muscovite, and calcite were used as solid substrates. Slit-shaped pores of width 1 nm were carved out of these materials and filled with liquid water. Methane was then inserted at low concentration. The results show that the diffusion of methane throughmore » the hydrated pores is strongly dependent on the solid substrate. While methane molecules diffuse isotropically along the directions parallel to the pore surfaces in most of the pores considered, anisotropic diffusion was observed in the hydrated calcite pore. The differences observed in the various pores are due to local molecular properties of confined water, including molecular structure and solvation free energy. The transport mechanism and the diffusion coefficients are dependent on the free energy barriers encountered by one methane molecule as it migrates from one preferential adsorption site to a neighboring one. It was found that the heterogeneous water distribution in different hydration layers and the low free energy pathways in the plane parallel to the pore surfaces yield the anisotropic diffusion of methane molecules in the hydrated calcite pore. Our observations contribute to an ongoing debate on the relation between local free energy profiles and diffusion coefficients and could have important practical consequences in various applications, ranging from the design of selective membranes for gas separations to the sustainable deployment of shale gas.« less

Effective diffusion coefficients of DNAPL waste components in saturated low permeability soil materials

NASA Astrophysics Data System (ADS)

Ayral-Cinar, Derya; Demond, Avery H.

2017-12-01

Diffusion is regarded as the dominant transport mechanism into and out of low permeable subsurface lenses and layers in the subsurface. But, some reports of mass storage in such zones are higher than what might be attributable to diffusion, based on estimated diffusion coefficients. Despite the importance of diffusion to efforts to estimate the quantity of residual contamination in the subsurface, relatively few studies present measured diffusion coefficients of organic solutes in saturated low permeability soils. This study reports the diffusion coefficients of a trichloroethylene (TCE), and an anionic surfactant, Aerosol OT (AOT), in water-saturated silt and a silt-montmorillonite (25:75) mixture, obtained using steady-state experiments. The relative diffusivity ranged from 0.11 to 0.17 for all three compounds for the silt and the silt-clay mixture that was allowed to expand. In the case in which the swelling was constrained, the relative diffusivity was about 0.07. In addition, the relative diffusivity of 13C-labeled TCE through a water saturated silt-clay mixture that had contacted a field dense non-aqueous phase liquid (DNAPL) for 18 months was measured and equaled 0.001. These experimental results were compared with the estimates generated using common correlations, and it was found that, in all cases, the measured diffusion coefficients were significantly lower than the estimated. Thus, the discrepancy between mass accumulations observed in the field and the mass storage that can attributable to diffusion may be greater than previously believed.

Model and Comparative Study for Flow of Viscoelastic Nanofluids with Cattaneo-Christov Double Diffusion

PubMed Central

Hayat, Tasawar; Aziz, Arsalan; Muhammad, Taseer; Alsaedi, Ahmed

2017-01-01

Here two classes of viscoelastic fluids have been analyzed in the presence of Cattaneo-Christov double diffusion expressions of heat and mass transfer. A linearly stretched sheet has been used to create the flow. Thermal and concentration diffusions are characterized firstly by introducing Cattaneo-Christov fluxes. Novel features regarding Brownian motion and thermophoresis are retained. The conversion of nonlinear partial differential system to nonlinear ordinary differential system has been taken into place by using suitable transformations. The resulting nonlinear systems have been solved via convergent approach. Graphs have been sketched in order to investigate how the velocity, temperature and concentration profiles are affected by distinct physical flow parameters. Numerical values of skin friction coefficient and heat and mass transfer rates at the wall are also computed and discussed. Our observations demonstrate that the temperature and concentration fields are decreasing functions of thermal and concentration relaxation parameters. PMID:28046011

Nanofluid flow and heat transfer in boundary layers: the influence of the concentration diffusion layer on heat transfer enhancement

NASA Astrophysics Data System (ADS)

Liu, Joseph T. C.; Barbosa Decastilho, Cintia Juliana; Fuller, Mark E.; Sane, Aakash

2017-11-01

The present work uses a perturbation procedure to deduce the small nanoparticle volume concentration conservation equations for momentum, heat and concentration diffusion. Thermal physical variables are obtained from conventional means (mixture and field theories) for alumina-water and gold-water nanofluids. In the case of gold-water nano fluid molecular dynamics results are used to estimate such properties, including transport coefficients. The very thin diffusion layer at large Schmidt numbers is found to have a great impact on the velocity and temperature profiles owing to their dependency on transport properties. This has a profound effect on the conduction surface heat transfer rate enhancement and skin friction suppression for the case of nano fluid concentration withdrawal at the wall, while the diffusional surface heat transfer rate is negligible due to large Schmidt numbers. Possible experimental directed at this interesting phenomenon is suggested.

The tracer diffusion coefficient of soft nanoparticles in a linear polymer matrix

DOE PAGES

Imel, Adam E.; Rostom, Sahar; Holley, Wade; ...

2017-03-09

The diffusion properties of nanoparticles in polymer nanocomposites are largely unknown and are often difficult to determine experimentally. To address this shortcoming, we have developed a novel method to determine the tracer diffusion coefficient of soft polystyrene nanoparticles in a linear polystyrene matrix. Monitoring the interdiffusion of soft nanoparticles into a linear polystyrene matrix provides the mutual diffusion coefficient of this system, from which the tracer diffusion coefficient of the soft nanoparticle can be determined using the slow mode theory. Utilizing this protocol, the role of nanoparticle molecular weight and rigidity on its tracer diffusion coefficient is provided. These resultsmore » demonstrate that the diffusive behavior of these soft nanoparticles differ from that of star polymers, which is surprising since our recent studies suggest that the nanoparticle interacts with a linear polymer similarly to that of a star polymer. It appears that these deformable nanoparticles mostly closely mimic the diffusive behavior of fractal macromolecular architectures or microgels, where the transport of the nanoparticle relies on the cooperative motion of neighboring linear chains. Finally, the less cross-linked, and thus more deformable, nanoparticles diffuse faster than the more highly crosslinked nanoparticles, presumably because the increased deformability allows the nanoparticle to distort and fit into available space.« less

Simultaneous characterization of lateral lipid and prothrombin diffusion coefficients by z-scan fluorescence correlation spectroscopy.

PubMed

Stefl, Martin; Kułakowska, Anna; Hof, Martin

2009-08-05

A new (to our knowledge) robust approach for the determination of lateral diffusion coefficients of weakly bound proteins is applied for the phosphatidylserine specific membrane interaction of bovine prothrombin. It is shown that z-scan fluorescence correlation spectroscopy in combination with pulsed interleaved dual excitation allows simultaneous monitoring of the lateral diffusion of labeled protein and phospholipids. Moreover, from the dependencies of the particle numbers on the axial sample positions at different protein concentrations phosphatidylserine-dependent equilibrium dissociation constants are derived confirming literature values. Increasing the amount of membrane-bound prothrombin retards the lateral protein and lipid diffusion, indicating coupling of both processes. The lateral diffusion coefficients of labeled lipids are considerably larger than the simultaneously determined lateral diffusion coefficients of prothrombin, which contradicts findings reported for the isolated N-terminus of prothrombin.

Transport of neutral solute across articular cartilage: the role of zonal diffusivities.

PubMed

Arbabi, V; Pouran, B; Weinans, H; Zadpoor, A A

2015-07-01

Transport of solutes through diffusion is an important metabolic mechanism for the avascular cartilage tissue. Three types of interconnected physical phenomena, namely mechanical, electrical, and chemical, are all involved in the physics of transport in cartilage. In this study, we use a carefully designed experimental-computational setup to separate the effects of mechanical and chemical factors from those of electrical charges. Axial diffusion of a neutral solute Iodixanol into cartilage was monitored using calibrated microcomputed tomography micro-CT images for up to 48 hr. A biphasic-solute computational model was fitted to the experimental data to determine the diffusion coefficients of cartilage. Cartilage was modeled either using one single diffusion coefficient (single-zone model) or using three diffusion coefficients corresponding to superficial, middle, and deep cartilage zones (multizone model). It was observed that the single-zone model cannot capture the entire concentration-time curve and under-predicts the near-equilibrium concentration values, whereas the multizone model could very well match the experimental data. The diffusion coefficient of the superficial zone was found to be at least one order of magnitude larger than that of the middle zone. Since neutral solutes were used, glycosaminoglycan (GAG) content cannot be the primary reason behind such large differences between the diffusion coefficients of the different cartilage zones. It is therefore concluded that other features of the different cartilage zones such as water content and the organization (orientation) of collagen fibers may be enough to cause large differences in diffusion coefficients through the cartilage thickness.

Humidity-insensitive water evaporation from molecular complex fluids.

PubMed

Salmon, Jean-Baptiste; Doumenc, Frédéric; Guerrier, Béatrice

2017-09-01

We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one-dimensional model based on mass transport equations. Solvent evaporation leads to the formation of a concentrated solute layer at the drying interface, which slows down evaporation in a long-time-scale regime. In this regime, often referred to as the falling rate period, evaporation is dominated by diffusive mass transport within the solution, as already known. However, we demonstrate that, in this regime, the rate of evaporation does not also depend on the ambient humidity for many molecular complex fluids. Using analytical solutions in some limiting cases, we first demonstrate that a sharp decrease of the water chemical activity at high solute concentration leads to evaporation rates which depend weakly on the humidity, as the solute concentration at the drying interface slightly depends on the humidity. However, we also show that a strong decrease of the mutual diffusion coefficient of the solution enhances considerably this effect, leading to nearly independent evaporation rates over a wide range of humidity. The decrease of the mutual diffusion coefficient indeed induces strong concentration gradients at the drying interface, which shield the concentration profiles from humidity variations, except in a very thin region close to the drying interface.

On the Spectral Hardening at gsim300 keV in Solar Flares

NASA Astrophysics Data System (ADS)

Li, G.; Kong, X.; Zank, G.; Chen, Y.

2013-05-01

It has long been noted that the spectra of observed continuum emissions in many solar flares are consistent with double power laws with a hardening at energies gsim300 keV. It is now widely believed that at least in electron-dominated events, the hardening in the photon spectrum reflects an intrinsic hardening in the source electron spectrum. In this paper, we point out that a power-law spectrum of electrons with a hardening at high energies can be explained by the diffusive shock acceleration of electrons at a termination shock with a finite width. Our suggestion is based on an early analytical work by Drury et al., where the steady-state transport equation at a shock with a tanh profile was solved for a p-independent diffusion coefficient. Numerical simulations with a p-dependent diffusion coefficient show hardenings in the accelerated electron spectrum that are comparable with observations. One necessary condition for our proposed scenario to work is that high-energy electrons resonate with the inertial range of the MHD turbulence and low-energy electrons resonate with the dissipation range of the MHD turbulence at the acceleration site, and the spectrum of the dissipation range ~k -2.7. A ~k -2.7 dissipation range spectrum is consistent with recent solar wind observations.

Unifying diffusion and seepage for nonlinear gas transport in multiscale porous media

NASA Astrophysics Data System (ADS)

Song, Hongqing; Wang, Yuhe; Wang, Jiulong; Li, Zhengyi

2016-09-01

We unify the diffusion and seepage process for nonlinear gas transport in multiscale porous media via a proposed new general transport equation. A coherent theoretical derivation indicates the wall-molecule and molecule-molecule collisions drive the Knudsen and collective diffusive fluxes, and constitute the system pressure across the porous media. A new terminology, nominal diffusion coefficient can summarize Knudsen and collective diffusion coefficients. Physical and numerical experiments show the support of the new formulation and provide approaches to obtain the diffusion coefficient and permeability simultaneously. This work has important implication for natural gas extraction and greenhouse gases sequestration in geological formations.

Evaporation, diffusion and self-assembly at drying interfaces.

PubMed

Roger, K; Sparr, E; Wennerström, H

2018-04-18

Water evaporation from complex aqueous solutions leads to the build-up of structure and composition gradients at their interface with air. We recently introduced an experimental setup for quantitatively studying such gradients and discussed how structure formation can lead to a self-regulation mechanism for controlling water evaporation through self-assembly. Here, we provide a detailed theoretical analysis using an advection/diffusion transport equation that takes into account thermodynamically non-ideal conditions and we directly relate the theoretical description to quantitative experimental data. We derive that the concentration profile develops according to a general square root of time scaling law, which fully agrees with experimental observations. The evaporation rate notably decreases with time as t-1/2, which shows that diffusion in the liquid phase is the rate limiting step for this system, in contrast to pure water evaporation. For the particular binary system that was investigated experimentally, which is composed of water and a sugar-based surfactant (α-dodecylmaltoside), the interfacial layer consists in a sequence of liquid crystalline phases of different mesostructures. We extract values for mutual diffusion coefficients of lamellar, hexagonal and micellar cubic phases, which are consistent with previously reported values and simple models. We thus provide a method to estimate the transport properties of oriented mesophases. The macroscopic humidity-independence of the evaporation rate up to 85% relative humidities is shown to result from both an extremely low mutual diffusion coefficient and the large range of water activities corresponding to relative humidities below 85%, at which the lamellar phase exists. Such a humidity self-regulation mechanism is expected for a large variety of complex system.

Numerical study of centrifugal compressor stage vaneless diffusers

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Soldatova, K.; Solovieva, O.

2015-08-01

The authors analyzed CFD calculations of flow in vaneless diffusers with relative width in range from 0.014 to 0.100 at inlet flow angles in range from 100 to 450 with different inlet velocity coefficients, Reynolds numbers and surface roughness. The aim is to simulate calculated performances by simple algebraic equations. The friction coefficient that represents head losses as friction losses is proposed for simulation. The friction coefficient and loss coefficient are directly connected by simple equation. The advantage is that friction coefficient changes comparatively little in range of studied parameters. Simple equations for this coefficient are proposed by the authors. The simulation accuracy is sufficient for practical calculations. To create the complete algebraic model of the vaneless diffuser the authors plan to widen this method of modeling to diffusers with different relative length and for wider range of Reynolds numbers.

Determination of partition and diffusion coefficients of formaldehyde in selected building materials and impact of relative humidity.

PubMed

Xu, Jing; Zhang, Jianshun S; Liu, Xiaoyu; Gao, Zhi

2012-06-01

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50%, and 70% RH). The "green" materials contained recycled materials and were friendly to environment. A dynamic dual-chamber test method was used. Results showed that a higher relative humidity led to a larger effective diffusion coefficient for two kinds of wallboards and carpet. The carpet was also found to be very permeable resulting in an effective diffusion coefficient at the same order of magnitude with the formaldehyde diffusion coefficient in air. The partition coefficient (K(ma)) of formaldehyde in conventional wallboard was 1.52 times larger at 50% RH than at 20% RH, whereas it decreased slightly from 50% to 70% RH, presumably due to the combined effects of water solubility of formaldehyde and micro-pore blocking by condensed moisture at the high RH level. The partition coefficient of formaldehyde increased slightly with the increase of relative humidity in "green" wallboard and "green" carpet. At the same relative humidity level, the "green" wallboard had larger partition coefficient and effective diffusion coefficient than the conventional wallboard, presumably due to the micro-pore structure differences between the two materials. The data generated could be used to assess the sorption effects of formaldehyde on building materials and to evaluate its impact on the formaldehyde concentration in buildings.

Determination of diffusion coefficients of various livestock antibiotics in water at infinite dilution

NASA Astrophysics Data System (ADS)

Soriano, Allan N.; Adamos, Kristoni G.; Bonifacio, Pauline B.; Adornado, Adonis P.; Bungay, Vergel C.; Vairavan, Rajendaran

2017-11-01

The fate of antibiotics entering the environment raised concerns on the possible effect of antimicrobial resistance bacteria. Prediction of the fate and transport of these particles are needed to be determined, significantly the diffusion coefficient of antibiotic in water at infinite dilution. A systematic determination of diffusion coefficient of antibiotic in water at infinite dilution of five different kinds of livestock antibiotics namely: Amtyl, Ciprotyl, Doxylak Forte, Trisullak, and Vetracin Gold in the 293.15 to 313.15 K temperature range are reported through the use of the method involving the electrolytic conductivity measurements. A continuous stirred tank reactor is utilized to measure the electrolytic conductivities of the considered systems. These conductivities are correlated by using the Nernst-Haskell equation to determine the infinite dilution diffusion coefficient. Determined diffusion coefficients are based on the assumption that in dilute solution, these antibiotics behave as strong electrolyte from which H+ cation dissociate from the antibiotic's anion.

Determination of molecular diffusion coefficient in n-alkane binary mixtures: empirical correlations.

PubMed

De Mezquia, D Alonso; Bou-Ali, M Mounir; Larrañaga, M; Madariaga, J A; Santamaría, C

2012-03-08

In this work we have measured the molecular diffusion coefficient of the n-alkane binary series nC(i)-nC(6), nC(i)-nC(10), and nC(i)-nC(12) at 298 K and 1 atm and a mass fraction of 0.5 by using the so-called sliding symmetric tubes technique. The results show that the diffusion coefficient at this concentration is proportional to the inverse viscosity of the mixture. In addition, we have also measured the diffusion coefficient of the systems nC(12)-nC(6), nC(12)-nC(7), and nC(12)-nC(8) as a function of concentration. From the data obtained, it is shown that the diffusion coefficient of the n-alkane binary mixtures at any concentration can be calculated from the molecular weight of the components and the dynamic viscosity of the corresponding mixture at 50% mass fraction.

Composition and structure of the martian upper atmosphere: analysis of results from viking.

PubMed

McElroy, M B; Kong, T Y; Yung, Y L; Nier, A O

1976-12-11

Densities for carbon dioxide measured by the upper atmospheric mass spectrometers on Viking 1 and Viking 2 are analyzed to yield height profiles for the temperature of the martian atmosphere between 120 and 200 kilometers. Densities for nitrogen and argon are used to derive vertical profiles for the eddy diffusion coefficient over the same height range. The upper atmosphere of Mars is surprisingly cold with average temperatures for both Viking 1 and Viking 2 of less than 200 degrees K, and there is significant vertical structure. Model calculations are presented and shown to be in good agreement with measured concentrations of carbon monoxide, oxygen, and nitric oxide.

Mass transport properties of the tetrahydronaphthalene/n-dodecane mixture measured by investigating non-equilibrium fluctuations

NASA Astrophysics Data System (ADS)

Croccolo, Fabrizio; Scheffold, Frank; Bataller, Henri

2013-04-01

We present preliminary near-field light scattering (NFS) data concerning the analysis of the static power spectrum and of the relaxation time constant as a function of the wave vector for non-equilibrium fluctuations (NEFs). The goal of these measurements is to obtain information about the Soret and the mass diffusion coefficients of a binary mixture undergoing thermodiffusion. In particular, we show how the interaction between NEFs and the gravity force gives rise to a critical wavelength that provides additional information about the Soret coefficient. We suggest that a quantitative analysis can be performed by means of this non-invasive optical technique. In our setup, the sample is monitored parallel to the imposed temperature gradient, thus being insensitive to the refractive index profile along the vertical axis, while at the same time we are able to detect the light scattered by the refractive index fluctuations in horizontal planes. We select a shadowgraph layout for the NFS setup due to the extremely small wave vectors we aim to analyze. From a double-frame differential analysis of the acquired images, we obtain both the static power spectrum and the dynamics of NEFs. As a proof-of-principle experiment, we present Soret and diffusion coefficient data on a liquid mixture of tetrahydronaphthalene/n-dodecane.

Effects of different cooling treatments on water diffusion, microcirculation, and water content within exercised muscles: evaluation by magnetic resonance T2-weighted and diffusion-weighted imaging.

PubMed

Yanagisawa, Osamu; Takahashi, Hideyuki; Fukubayashi, Toru

2010-09-01

In this study, we determined the effects of different cooling treatments on exercised muscles. Seven adults underwent four post-exercise treatments (20-min ice-bag application, 60-min gel-pack application at 10 degrees C and 17 degrees C, and non-cooling treatment) with at least 1 week between treatments. Magnetic resonance diffusion- and T2-weighted images were obtained to calculate the apparent diffusion coefficients (apparent diffusion coefficient 1, which reflects intramuscular water diffusion and microcirculation, and apparent diffusion coefficient 2, which is approximately equal to the true diffusion coefficient that excludes as much of the effect of intramuscular microcirculation as possible) and the T2 values (intramuscular water content level) of the ankle dorsiflexors, respectively, before and after ankle dorsiflexion exercise and after post-exercise treatment. The T2 values increased significantly after exercise and returned to pre-exercise values after each treatment; no significant differences were observed among the four post-exercise treatments. Both apparent diffusion coefficients also increased significantly after exercise and decreased significantly after the three cooling treatments; no significant difference was detected among the three cooling treatments. Local cooling suppresses both water diffusion and microcirculation within exercised muscles. Moreover, although the treatment time was longer, adequate cooling effects could be achieved using the gel-pack applications at relatively mild cooling temperatures.

CO2 diffusion in champagne wines: a molecular dynamics study.

PubMed

Perret, Alexandre; Bonhommeau, David A; Liger-Belair, Gérard; Cours, Thibaud; Alijah, Alexander

2014-02-20

Although diffusion is considered as the main physical process responsible for the nucleation and growth of carbon dioxide bubbles in sparkling beverages, the role of each type of molecule in the diffusion process remains unclear. In the present study, we have used the TIP5P and SPC/E water models to perform force field molecular dynamics simulations of CO2 molecules in water and in a water/ethanol mixture respecting Champagne wine proportions. CO2 diffusion coefficients were computed by applying the generalized Fick's law for the determination of multicomponent diffusion coefficients, a law that simplifies to the standard Fick's law in the case of champagnes. The CO2 diffusion coefficients obtained in pure water and water/ethanol mixtures composed of TIP5P water molecules were always found to exceed the coefficients obtained in mixtures composed of SPC/E water molecules, a trend that was attributed to a larger propensity of SPC/E water molecules to form hydrogen bonds. Despite the fact that the SPC/E model is more accurate than the TIP5P model to compute water self-diffusion and CO2 diffusion in pure water, the diffusion coefficients of CO2 molecules in the water/ethanol mixture are in much better agreement with the experimental values of 1.4 - 1.5 × 10(-9) m(2)/s obtained for Champagne wines when the TIP5P model is employed. This difference was deemed to rely on the larger propensity of SPC/E water molecules to maintain the hydrogen-bonded network between water molecules and form new hydrogen bonds with ethanol, although statistical issues cannot be completely excluded. The remarkable agreement between the theoretical CO2 diffusion coefficients obtained within the TIP5P water/ethanol mixture and the experimental data specific to Champagne wines makes us infer that the diffusion coefficient in these emblematic hydroalcoholic sparkling beverages is expected to remain roughly constant whathever their proportions in sugars, glycerol, or peptides.

Comparison of experimental methods for estimating matrix diffusion coefficients for contaminant transport modeling

DOE PAGES

Telfeyan, Katherine Christina; Ware, Stuart Doug; Reimus, Paul William; ...

2018-01-31

Here, diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged frommore » 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.« less

Comparison of experimental methods for estimating matrix diffusion coefficients for contaminant transport modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Telfeyan, Katherine Christina; Ware, Stuart Doug; Reimus, Paul William

Here, diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged frommore » 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.« less

Prediction of percutaneous absorption in human using three-dimensional human cultured epidermis LabCyte EPI-MODEL.

PubMed

Hikima, Tomohiro; Kaneda, Noriaki; Matsuo, Kyouhei; Tojo, Kakuji

2012-01-01

The objective of this study is to establish a relationship of the skin penetration parameters between the three-dimensional cultured human epidermis LabCyte EPI-MODEL (LabCyte) and hairless mouse (HLM) skin penetration in vitro and to predict the skin penetration and plasma concentration profile in human. The skin penetration experiments through LabCyte and HLM skin were investigated using 19 drugs that have a different molecular weight and lipophilicity. The penetration flux for LabCyte reached 30 times larger at maximum than that for HLM skin. The human data can be estimated from the in silico approach with the diffusion coefficient (D), the partition coefficient (K) and the skin surface concentration (C) of drugs by assuming the bi-layer skin model for both LabCyte and HLM skin. The human skin penetration of β-estradiol, prednisolone, testosterone and ethynylestradiol was well agreed between the simulated profiles and in vitro experimental data. Plasma concentration profiles of β-estradiol in human were also simulated and well agreed with the clinical data. The present alternative method may decrease human or animal skin experiment for in vitro skin penetration.

Multispecies diffusion models: A study of uranyl species diffusion

NASA Astrophysics Data System (ADS)

Liu, Chongxuan; Shang, Jianying; Zachara, John M.

2011-12-01

Rigorous numerical description of multispecies diffusion requires coupling of species, charge, and aqueous and surface complexation reactions that collectively affect diffusive fluxes. The applicability of a fully coupled diffusion model is, however, often constrained by the availability of species self-diffusion coefficients, as well as by computational complication in imposing charge conservation. In this study, several diffusion models with variable complexity in charge and species coupling were formulated and compared to describe reactive multispecies diffusion in groundwater. Diffusion of uranyl [U(VI)] species was used as an example in demonstrating the effectiveness of the models in describing multispecies diffusion. Numerical simulations found that a diffusion model with a single, common diffusion coefficient for all species was sufficient to describe multispecies U(VI) diffusion under a steady state condition of major chemical composition, but not under transient chemical conditions. Simulations revealed that for multispecies U(VI) diffusion under transient chemical conditions, a fully coupled diffusion model could be well approximated by a component-based diffusion model when the diffusion coefficient for each chemical component was properly selected. The component-based diffusion model considers the difference in diffusion coefficients between chemical components, but not between the species within each chemical component. This treatment significantly enhanced computational efficiency at the expense of minor charge conservation. The charge balance in the component-based diffusion model can be enforced, if necessary, by adding a secondary migration term resulting from model simplification. The effect of ion activity coefficient gradients on multispecies diffusion is also discussed. The diffusion models were applied to describe U(VI) diffusive mass transfer in intragranular domains in two sediments collected from U.S. Department of Energy's Hanford 300A, where intragranular diffusion is a rate-limiting process controlling U(VI) adsorption and desorption. The grain-scale reactive diffusion model was able to describe U(VI) adsorption/desorption kinetics that had been previously described using a semiempirical, multirate model. Compared with the multirate model, the diffusion models have the advantage to provide spatiotemporal speciation evolution within the diffusion domains.

Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression

PubMed Central

2014-01-01

Background Support vector regression (SVR) and Gaussian process regression (GPR) were used for the analysis of electroanalytical experimental data to estimate diffusion coefficients. Results For simulated cyclic voltammograms based on the EC, Eqr, and EqrC mechanisms these regression algorithms in combination with nonlinear kernel/covariance functions yielded diffusion coefficients with higher accuracy as compared to the standard approach of calculating diffusion coefficients relying on the Nicholson-Shain equation. The level of accuracy achieved by SVR and GPR is virtually independent of the rate constants governing the respective reaction steps. Further, the reduction of high-dimensional voltammetric signals by manual selection of typical voltammetric peak features decreased the performance of both regression algorithms compared to a reduction by downsampling or principal component analysis. After training on simulated data sets, diffusion coefficients were estimated by the regression algorithms for experimental data comprising voltammetric signals for three organometallic complexes. Conclusions Estimated diffusion coefficients closely matched the values determined by the parameter fitting method, but reduced the required computational time considerably for one of the reaction mechanisms. The automated processing of voltammograms according to the regression algorithms yields better results than the conventional analysis of peak-related data. PMID:24987463

The influence of screening of the polyion electrostatic potential on the counterion dynamics in polyelectrolyte solutions

NASA Astrophysics Data System (ADS)

Schipper, F. J. M.; Hollander, J. G.; Leyte, J. C.

1998-10-01

The self-diffusion coefficient of tetra-methylammonium counterion in solutions of polymethacrylic acid in 0953-8984/10/41/004/img1 has been measured over a broad polyion concentration range at a constant degree of neutralization and at different ratios of added monovalent or bivalent salt to polyions. A maximum counterion self-diffusion coefficient was observed as a function of polyion concentration. The value of the self-diffusion coefficient at the maximum did not depend on the valency of the added salt. The maximum was found at lower polymer concentrations and with a higher value, when the ratio of added salt to polyions was increased, as predicted by the Poisson-Boltzmann-Smoluchowski equation in the cylindrical cell model for polyelectrolytes. At higher polyion concentrations a maximum counterion self-diffusion coefficient against the ratio of added salt and polyions was observed, which has not been reported before. Upon increasing this ratio the electrostatic potential of the polyelectrolyte gets screened, leading to an increase of the counterion self-diffusion coefficient. Concentration effects of the added salt on the other hand ultimately lead to a decrease of the counterion self-diffusion coefficient, which explains the occurrence of a maximum.

Quantitative characterization of turbidity by radiative transfer based reflectance imaging

PubMed Central

Tian, Peng; Chen, Cheng; Jin, Jiahong; Hong, Heng; Lu, Jun Q.; Hu, Xin-Hua

2018-01-01

A new and noncontact approach of multispectral reflectance imaging has been developed to inversely determine the absorption coefficient of μa, the scattering coefficient of μs and the anisotropy factor g of a turbid target from one measured reflectance image. The incident beam was profiled with a diffuse reflectance standard for deriving both measured and calculated reflectance images. A GPU implemented Monte Carlo code was developed to determine the parameters with a conjugate gradient descent algorithm and the existence of unique solutions was shown. We noninvasively determined embedded region thickness in heterogeneous targets and estimated in vivo optical parameters of nevi from 4 patients between 500 and 950nm for melanoma diagnosis to demonstrate the potentials of quantitative reflectance imaging. PMID:29760971

Multilevel Preconditioners for Reaction-Diffusion Problems with Discontinuous Coefficients

DOE PAGES

Kolev, Tzanio V.; Xu, Jinchao; Zhu, Yunrong

2015-08-23

In this study, we extend some of the multilevel convergence results obtained by Xu and Zhu, to the case of second order linear reaction-diffusion equations. Specifically, we consider the multilevel preconditioners for solving the linear systems arising from the linear finite element approximation of the problem, where both diffusion and reaction coefficients are piecewise-constant functions. We discuss in detail the influence of both the discontinuous reaction and diffusion coefficients to the performance of the classical BPX and multigrid V-cycle preconditioner.

Note: On the relation between Lifson-Jackson and Derrida formulas for effective diffusion coefficient

NASA Astrophysics Data System (ADS)

Kalnin, Juris R.; Berezhkovskii, Alexander M.

2013-11-01

The Lifson-Jackson formula provides the effective free diffusion coefficient for a particle diffusing in an arbitrary one-dimensional periodic potential. Its counterpart, when the underlying dynamics is described in terms of an unbiased nearest-neighbor Markovian random walk on a one-dimensional periodic lattice is given by the formula obtained by Derrida. It is shown that the latter formula can be considered as a discretized version of the Lifson-Jackson formula with correctly chosen position-dependent diffusion coefficient.

Consequences of using nonlinear particle trajectories to compute spatial diffusion coefficients. [for cosmic ray propagation in interstellar and interplanetary space

NASA Technical Reports Server (NTRS)

Goldstein, M. L.

1977-01-01

In a study of cosmic ray propagation in interstellar and interplanetary space, a perturbed orbit resonant scattering theory for pitch angle diffusion in a slab model of magnetostatic turbulence is slightly generalized and used to compute the diffusion coefficient for spatial propagation parallel to the mean magnetic field. This diffusion coefficient has been useful for describing the solar modulation of the galactic cosmic rays, and for explaining the diffusive phase in solar flares in which the initial anisotropy of the particle distribution decays to isotropy.

A finite volume method for trace element diffusion and partitioning during crystal growth

NASA Astrophysics Data System (ADS)

Hesse, Marc A.

2012-09-01

A finite volume method on a uniform grid is presented to compute the polythermal diffusion and partitioning of a trace element during the growth of a porphyroblast crystal in a uniform matrix and in linear, cylindrical and spherical geometry. The motion of the crystal-matrix interface and the thermal evolution are prescribed functions of time. The motion of the interface is discretized and it advances from one cell boundary to next as the prescribed interface position passes the cell center. The appropriate conditions for the flux across the crystal-matrix interface are derived from discrete mass conservation. Numerical results are benchmarked against steady and transient analytic solutions for isothermal diffusion with partitioning and growth. Two applications illustrate the ability of the model to reproduce observed rare-earth element patterns in garnets (Skora et al., 2006) and water concentration profiles around spherulites in obsidian (Watkins et al., 2009). Simulations with diffusion inside the growing crystal show complex concentration evolutions for trace elements with high diffusion coefficients, such as argon or hydrogen, but demonstrate that rare-earth element concentrations in typical metamorphic garnets are not affected by intracrystalline diffusion.

Experimental Method Development for Estimating Solid-phase Diffusion Coefficients and Material/Air Partition Coefficients of SVOCs

EPA Science Inventory

The solid-phase diffusion coefficient (Dm) and material-air partition coefficient (Kma) are key parameters for characterizing the sources and transport of semivolatile organic compounds (SVOCs) in the indoor environment. In this work, a new experimental method was developed to es...

Diffusion of cations in chromia layers grown on iron-base alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lobnig, R.E.; Hennesen, K.; Grabke, H.J.

Diffusion of the cations Cr, Fe, Mn, and Ni in Cr{sub 2}O{sub 3} has been investigated at 1,173 K. The diffusion measurements were performed on chromia layers grown on the model alloys Fe-20Cr and Fe-20Cr-12Ni in order to consider effects of small amounts of dissolved alien cations in Cr{sub 2}O{sub 3}. The samples were diffusion annealed in H{sub 2}-H{sub 2}O at an oxygen partial pressure close to the Cr{sub 2}O{sub 3}/Cr equilibrium. For all tracers the lattice-diffusion coefficients are 3-5 orders of magnitude smaller than the grain-boundary diffusion coefficients. The lattice diffusivity of Mn is about two orders of magnitudemore » greater than the other lattice-diffusion coefficients, especially in Cr{sub 2}O{sub 3} grown on Fe-20Cr-12Ni. The values of the diffusion coefficients for Cr, Fe, and Ni are in the same range. Diffusion of the tracers in Cr{sub 2}O{sub 3} grown on different alloys did not show significant differences with the exception of Mn.« less

In situ diffusion experiment in granite: Phase I

NASA Astrophysics Data System (ADS)

Vilks, P.; Cramer, J. J.; Jensen, M.; Miller, N. H.; Miller, H. G.; Stanchell, F. W.

2003-03-01

A program of in situ experiments, supported by laboratory studies, was initiated to study diffusion in sparsely fractured rock (SFR), with a goal of developing an understanding of diffusion processes within intact crystalline rock. Phase I of the in situ diffusion experiment was started in 1996, with the purpose of developing a methodology for estimating diffusion parameter values. Four in situ diffusion experiments, using a conservative iodide tracer, were performed in highly stressed SFR at a depth of 450 m in the Underground Research Laboratory (URL). The experiments, performed over a 2 year period, yielded rock permeability estimates of 2×10 -21 m 2 and effective diffusion coefficients varying from 2.1×10 -14 to 1.9×10 -13 m 2/s, which were estimated using the MOTIF code. The in situ diffusion profiles reveal a characteristic "dog leg" pattern, with iodide concentrations decreasing rapidly within a centimeter of the open borehole wall. It is hypothesized that this is an artifact of local stress redistribution and creation of a zone of increased constrictivity close to the borehole wall. A comparison of estimated in situ and laboratory diffusivities and permeabilities provides evidence that the physical properties of rock samples removed from high-stress regimes change. As a result of the lessons learnt during Phase I, a Phase II in situ program has been initiated to improve our general understanding of diffusion in SFR.

Tracing Gas Motions in the Centaurus Cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graham, James; Fabian, A.C.; Sanders, J.S.

2006-03-01

We apply the stochastic model of iron transport developed by Rebusco et al. (2005) to the Centaurus cluster. Using this model, we find that an effective diffusion coefficient D in the range 2 x 10{sup 28} - 4 x 10{sup 28} cm{sup 2}s{sup -1} can approximately reproduce the observed abundance distribution. Reproducing the flat central profile and sharp drop around 30-70 kpc, however, requires a diffusion coefficient that drops rapidly with radius so that D > 4 x 10{sup 28} cm{sup 2}s{sup -1} only inside about 25 kpc. Assuming that all transport is due to fully-developed turbulence, which is alsomore » responsible for offsetting cooling in the cluster core, we calculate the length and velocity scales of energy injection. These length scales are found to be up to a factor of {approx} 10 larger than expected if the turbulence is due to the inflation and rising of a bubble. We also calculate the turbulent thermal conductivity and find it is unlikely to be significant in preventing cooling.« less

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

PubMed

Dawid, A; Górny, K; Wojcieszyk, D; Dendzik, Z; Gburski, Z

2014-08-14

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found. Copyright © 2014. Published by Elsevier B.V.

Hydrodynamics of steady state phloem transport with radial leakage of solute

PubMed Central

Cabrita, Paulo; Thorpe, Michael; Huber, Gregor

2013-01-01

Long-distance phloem transport occurs under a pressure gradient generated by the osmotic exchange of water associated with solute exchange in source and sink regions. But these exchanges also occur along the pathway, and yet their physiological role has almost been ignored in mathematical models of phloem transport. Here we present a steady state model for transport phloem which allows solute leakage, based on the Navier-Stokes and convection-diffusion equations which describe fluid motion rigorously. Sieve tube membrane permeability Ps for passive solute exchange (and correspondingly, membrane reflection coefficient) influenced model results strongly, and had to lie in the bottom range of the values reported for plant cells for the results to be realistic. This smaller permeability reflects the efficient specialization of sieve tube elements, minimizing any diffusive solute loss favored by the large concentration difference across the sieve tube membrane. We also found there can be a specific reflection coefficient for which pressure profiles and sap velocities can both be similar to those predicted by the Hagen-Poiseuille equation for a completely impermeable tube. PMID:24409189

Many-body Effects in a Laterally Inhomogeneous Semiconductor Quantum Well

NASA Technical Reports Server (NTRS)

Ning, Cun-Zheng; Li, Jian-Zhong; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Many body effects on conduction and diffusion of electrons and holes in a semiconductor quantum well are studied using a microscopic theory. The roles played by the screened Hartree-Fock (SHE) terms and the scattering terms are examined. It is found that the electron and hole conductivities depend only on the scattering terms, while the two-component electron-hole diffusion coefficients depend on both the SHE part and the scattering part. We show that, in the limit of the ambipolax diffusion approximation, however, the diffusion coefficients for carrier density and temperature are independent of electron-hole scattering. In particular, we found that the SHE terms lead to a reduction of density-diffusion coefficients and an increase in temperature-diffusion coefficients. Such a reduction or increase is explained in terms of a density-and temperature dependent energy landscape created by the bandgap renormalization.

Determination of the zincate diffusion coefficient and its application to alkaline battery problems

NASA Technical Reports Server (NTRS)

May, C. E.; Kautz, Harold E.

1978-01-01

The diffusion coefficient for the zincate ion at 24 C was found to be 9.9 X 10 to the minus 7th power squared cm per sec + or - 30 percent in 45 percent potassium hydroxide and 1.4 x 10 to the minus 7 squared cm per sec + or - 25 percent in 40 percent sodium hydroxide. Comparison of these values with literature values at different potassium hydroxide concentrations show that the Stokes-Einstein equation is obeyed. The diffusion coefficient is characteristic of the zincate ion (not the cation) and independent of its concentration. Calculations with the measured value of the diffusion coefficient show that the zinc concentration in an alkaline zincate half cell becomes uniform throughout in tens of hours by diffusion alone. Diffusion equations are derived which are applicable to finite size chambers. Details and discussion of the experimental method are also given.

Coiled to diffuse: Brownian motion of a helical bacterium.

PubMed

Butenko, Alexander V; Mogilko, Emma; Amitai, Lee; Pokroy, Boaz; Sloutskin, Eli

2012-09-11

We employ real-time three-dimensional confocal microscopy to follow the Brownian motion of a fixed helically shaped Leptospira interrogans (LI) bacterium. We extract from our measurements the translational and the rotational diffusion coefficients of this bacterium. A simple theoretical model is suggested, perfectly reproducing the experimental diffusion coefficients, with no tunable parameters. An older theoretical model, where edge effects are neglected, dramatically underestimates the observed rates of translation. Interestingly, the coiling of LI increases its rotational diffusion coefficient by a factor of 5, compared to a (hypothetical) rectified bacterium of the same contour length. Moreover, the translational diffusion coefficients would have decreased by a factor of ~1.5, if LI were rectified. This suggests that the spiral shape of the spirochaete bacteria, in addition to being employed for their active twisting motion, may also increase the ability of these bacteria to explore the surrounding fluid by passive Brownian diffusion.

Determination of the zincate diffusion coefficient and its application to alkaline battery problems

NASA Technical Reports Server (NTRS)

May, C. E.; Kautz, H. E.

1978-01-01

The diffusion coefficient for the zincate ion at 24 C was found to be 9.9 x 10 to the -7th power sq cm/sec + or - 30% in 45% potassium hydroxide and 1.4 x 10 to the -7th power sq cm/sec + or - 25% in 40% sodium hydroxide. Comparison of these values with literature values at different potassium hydroxide concentrations show that the Stokes-Einstein equation is obeyed. The diffusion coefficient is characteristic of the zincate ion (not the cation) and independent of its concentration. Calculations with the measured value of the diffusion coefficient show that the zinc concentration in an alkaline zincate half-cell becomes uniform throughout in tens of hours by diffusion alone. Diffusion equations are derived which are applicable to finite-size chambers. Details and discussion of the experimental method are also given.

The ionizing effect of low-energy cosmic rays from a class II object on its protoplanetary disc

NASA Astrophysics Data System (ADS)

Rodgers-Lee, D.; Taylor, A. M.; Ray, T. P.; Downes, T. P.

2017-11-01

We investigate the ionizing effect of low-energy cosmic rays (CRs) from a young star on its protoplanetary disc (PPD). We consider specifically the effect of ∼3 GeV protons injected at the inner edge of the PPD. An increase in the ionization fraction as a result of these CRs could allow the magnetorotational instability to operate in otherwise magnetically dead regions of the disc. For the typical values assumed we find an ionization rate of ζCR ∼ 10-17 s-1 at 1 au. The transport equation is solved by treating the propagation of the CRs as diffusive. We find for increasing diffusion coefficients the CRs penetrate further in the PPD, while varying the mass density profile of the disc is found to have little effect. We investigate the effect of an energy spectrum of CRs. The influence of a disc wind is examined by including an advective term. For advective wind speeds between 1 and 100 km s-1 diffusion dominates at all radii considered here (out to 10 au) for reasonable diffusion coefficients. Overall, we find that low-energy CRs can significantly ionize the mid-plane of PPDs out to ∼1 au. By increasing the luminosity or energy of the CRs, within plausible limits, their radial influence could increase to ∼2 au at the mid-plane but it remains challenging to significantly ionize the mid-plane further out.

Negative Correlation between the Diffusion Coefficient and Transcriptional Activity of the Glucocorticoid Receptor.

PubMed

Mikuni, Shintaro; Yamamoto, Johtaro; Horio, Takashi; Kinjo, Masataka

2017-08-25

The glucocorticoid receptor (GR) is a transcription factor, which interacts with DNA and other cofactors to regulate gene transcription. Binding to other partners in the cell nucleus alters the diffusion properties of GR. Raster image correlation spectroscopy (RICS) was applied to quantitatively characterize the diffusion properties of EGFP labeled human GR (EGFP-hGR) and its mutants in the cell nucleus. RICS is an image correlation technique that evaluates the spatial distribution of the diffusion coefficient as a diffusion map. Interestingly, we observed that the averaged diffusion coefficient of EGFP-hGR strongly and negatively correlated with its transcriptional activities in comparison to that of EGFP-hGR wild type and mutants with various transcriptional activities. This result suggests that the decreasing of the diffusion coefficient of hGR was reflected in the high-affinity binding to DNA. Moreover, the hyper-phosphorylation of hGR can enhance the transcriptional activity by reduction of the interaction between the hGR and the nuclear corepressors.

Rumor Diffusion in an Interests-Based Dynamic Social Network

PubMed Central

Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

2013-01-01

To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency. PMID:24453911

Rumor diffusion in an interests-based dynamic social network.

PubMed

Tang, Mingsheng; Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

2013-01-01

To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency.

Venus' superrotation, mixing length theory and eddy diffusion - A parametric study

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Schatten, K. H.; Stevens-Rayburn, D. R.; Chan, K. L.

1988-01-01

The concept of the Hadley mechanism is adopted to describe the axisymmetric circulation of the Venus atmosphere. It is shown that, for the atmosphere of a slowly rotating planet such as Venus, a form of the nonliner 'closure' (self-consistent solution) of the fluid dynamics system which constrains the magnitude of the eddy diffusion coefficients can be postulated. A nonlinear one-layer spectral model of the zonally symmetric circulation was then used to establish the relationship between the heat source, the meridional circulation, and the eddy diffusion coefficients, yielding large zonal velocities. Computer experiments indicated that proportional changes in the heat source and eddy diffusion coefficients do not significantly change the zonal velocities. It was also found that, for large eddy diffusion coefficients, the meridional velocity is virtually constant; below a threshold in the diffusion rate, the meridional velocity decreases; and, for large eddy diffusion and small heating rates, the zonal velocities decrease with decreasing planetary rotation rates.

Arbitrary-order corrections for finite-time drift and diffusion coefficients

NASA Astrophysics Data System (ADS)

Anteneodo, C.; Riera, R.

2009-09-01

We address a standard class of diffusion processes with linear drift and quadratic diffusion coefficients. These contributions to dynamic equations can be directly drawn from data time series. However, real data are constrained to finite sampling rates and therefore it is crucial to establish a suitable mathematical description of the required finite-time corrections. Based on Itô-Taylor expansions, we present the exact corrections to the finite-time drift and diffusion coefficients. These results allow to reconstruct the real hidden coefficients from the empirical estimates. We also derive higher-order finite-time expressions for the third and fourth conditional moments that furnish extra theoretical checks for this class of diffusion models. The analytical predictions are compared with the numerical outcomes of representative artificial time series.

Diffusion coefficient and shear viscosity of rigid water models.

PubMed

Tazi, Sami; Boţan, Alexandru; Salanne, Mathieu; Marry, Virginie; Turq, Pierre; Rotenberg, Benjamin

2012-07-18

We report the diffusion coefficient and viscosity of popular rigid water models: two non-polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable one (Dang-Chang, four sites). We exploit the dependence of the diffusion coefficient on the system size (Yeh and Hummer 2004 J. Phys. Chem. B 108 15873) to obtain the size-independent value. This also provides an estimate of the viscosity of all water models, which we compare to the Green-Kubo result. In all cases, a good agreement is found. The TIP4P/2005 model is in better agreement with the experimental data for both diffusion and viscosity. The SPC/E and Dang-Chang models overestimate the diffusion coefficient and underestimate the viscosity.

Effective diffusion coefficients of DNAPL waste components in saturated low permeability soil materials.

PubMed

Ayral-Cinar, Derya; Demond, Avery H

2017-12-01

Diffusion is regarded as the dominant transport mechanism into and out of low permeable subsurface lenses and layers in the subsurface. But, some reports of mass storage in such zones are higher than what might be attributable to diffusion, based on estimated diffusion coefficients. Despite the importance of diffusion to efforts to estimate the quantity of residual contamination in the subsurface, relatively few studies present measured diffusion coefficients of organic solutes in saturated low permeability soils. This study reports the diffusion coefficients of a trichloroethylene (TCE), and an anionic surfactant, Aerosol OT (AOT), in water-saturated silt and a silt-montmorillonite (25:75) mixture, obtained using steady-state experiments. The relative diffusivity ranged from 0.11 to 0.17 for all three compounds for the silt and the silt-clay mixture that was allowed to expand. In the case in which the swelling was constrained, the relative diffusivity was about 0.07. In addition, the relative diffusivity of 13 C-labeled TCE through a water saturated silt-clay mixture that had contacted a field dense non-aqueous phase liquid (DNAPL) for 18months was measured and equaled 0.001. These experimental results were compared with the estimates generated using common correlations, and it was found that, in all cases, the measured diffusion coefficients were significantly lower than the estimated. Thus, the discrepancy between mass accumulations observed in the field and the mass storage that can attributable to diffusion may be greater than previously believed. Copyright © 2017. Published by Elsevier B.V.

Measurement of gas diffusion coefficient in liquid-saturated porous media using magnetic resonance imaging

NASA Astrophysics Data System (ADS)

Song, Yongchen; Hao, Min; Zhao, Yuechao; Zhang, Liang

2014-12-01

In this study, the dual-chamber pressure decay method and magnetic resonance imaging (MRI) were used to dynamically visualize the gas diffusion process in liquid-saturated porous media, and the relationship of concentration-distance for gas diffusing into liquid-saturated porous media at different times were obtained by MR images quantitative analysis. A non-iterative finite volume method was successfully applied to calculate the local gas diffusion coefficient in liquid-saturated porous media. The results agreed very well with the conventional pressure decay method, thus it demonstrates that the method was feasible of determining the local diffusion coefficient of gas in liquid-saturated porous media at different times during diffusion process.

Spectral Properties of Limit-Periodic Schrödinger Operators (PhD Thesis)

NASA Astrophysics Data System (ADS)

Gideonse, Hendrik David, XIX

The Acoustic Ramp is a wedge-shaped, number-theoretical quadratic-residue-type acoustic diffuser. Since the late 1970's, several methodologies for the testing and analysis of diffusers have been developed including, the ISO Scattering Coefficient and the AES Diffusion Coefficient. These coefficients are the source of some controversy today and this paper makes the attempt to investigate the benefits and weaknesses of these tools by using them to research and test the Acoustic Ramp. Several issues are exposed in using the coefficients, the most important of which being the validity of the comparison of the diffuser's behavior to that of a like sized flat panel. Further issues comprise of an intuitive disconnect between the perceived merits of polar plots and the numerical value of coefficients derived from the plots.

Distributional behavior of diffusion coefficients obtained by single trajectories in annealed transit time model

NASA Astrophysics Data System (ADS)

Akimoto, Takuma; Yamamoto, Eiji

2016-12-01

Local diffusion coefficients in disordered systems such as spin glass systems and living cells are highly heterogeneous and may change over time. Such a time-dependent and spatially heterogeneous environment results in irreproducibility of single-particle-tracking measurements. Irreproducibility of time-averaged observables has been theoretically studied in the context of weak ergodicity breaking in stochastic processes. Here, we provide rigorous descriptions of equilibrium and non-equilibrium diffusion processes for the annealed transit time model, which is a heterogeneous diffusion model in living cells. We give analytical solutions for the mean square displacement (MSD) and the relative standard deviation of the time-averaged MSD for equilibrium and non-equilibrium situations. We find that the time-averaged MSD grows linearly with time and that the time-averaged diffusion coefficients are intrinsically random (irreproducible) even in the long-time measurements in non-equilibrium situations. Furthermore, the distribution of the time-averaged diffusion coefficients converges to a universal distribution in the sense that it does not depend on initial conditions. Our findings pave the way for a theoretical understanding of distributional behavior of the time-averaged diffusion coefficients in disordered systems.

Measurement of diffusion coefficients important in modeling the absorption rate of carbon dioxide into aqueous N-methyldiethanolamine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rowley, R.L.; Adams, M.E.; Marshall, T.L.

1997-03-01

Natural gas processors use amine treating processes to remove the acid gases H{sub 2}S and CO{sub 2} from gas streams. Absorption rates of gaseous CO{sub 2} into aqueous N-methyldiethanolamine (MDEA) solutions were measured in a quiescent, inverted-tube diffusiometer by monitoring the rate of pressure drop. The absorption rate was found to be insensitive to the diffusion coefficient of CO{sub 2} in solution but very sensitive to the diffusion rate of bicarbonate and protonated MDEA ions. Evidence also suggested that chemical reaction equilibrium is rapid relative to diffusion. A numerical model was developed on the basis of these observations. The modelmore » was used to regress diffusion coefficients of bicarbonate and protonated amine, which must be equivalent by electroneutrality arguments, from measured absorption rates. Complete modeling of the absorption process also required data for the diffusion coefficient of MDEA in water. These were measured using a Taylor dispersion apparatus. CO{sub 2} absorption rates and diffusion coefficients of bicarbonate and protonated MDEA were obtained at 298.2 K and 318.2 K in solutions containing 20, 35, and 50 mass % MDEA in water.« less

Tracking Water Diffusion Fronts in a Highly Viscous Aerosol Particle

NASA Astrophysics Data System (ADS)

Bastelberger, Sandra; Krieger, Ulrich; Peter, Thomas

2016-04-01

Field measurements indicate that atmospheric secondary aerosol particles can be present in a highly viscous, glassy state [1]. In contrast to liquid state particles, the gas phase equilibration is kinetically limited and governed by condensed phase diffusion. In recent water diffusion experiments on highly viscous single aerosol particles levitated in an electrodynamic balance (EDB) we observed a characteristic shift behavior of the Mie whispering gallery modes (WGM) indicative of the changing radial structure of the particle, thus providing us with an experimental method to track the diffusion process inside the particle. When a highly viscous, homogeneous particle is exposed to an abrupt increase in relative humidity, the rapid gas phase diffusion and strong concentration dependence of the diffusion coefficient in the condensed phase lead to extremely steep water concentration gradients inside the particle, reminiscent of diffusion fronts. The resulting quasi step-like concentration profile motivates the introduction of a simple core-shell model describing the morphology of the non-equilibrium particle during humidification. The subsequent particle growth and reduction of the shell refractive index can be observed as red and blueshift behavior of the WGM, respectively. The shift pattern can be attributed to a core-shell radius ratio and particle radius derived from model calculations [2]. If supplemented with growth information obtained from the WGM redshift and thermodynamic equilibrium data, we can infer a comprehensive picture of the time evolution of the diffusion fronts in the framework of our core-shell model. The measured time dependent concentration profile is then compared with simulations solving the non-linear diffusion equation [3] [1] Virtanen, A., et al., Nature, 467, 824-827, 2010 [2] Kaiser, T., Schweiger, G., Computers in Physics, Vol. 7, No. 6, 682-686, Nov/Dec 1993 [3] Zobrist, B., Soonsin, V., Luo, B.P., Peter, T. et al., Phys. Chem. Chem. Phys., 13,3514-3526, 2011

Experimental investigation of turbulent diffusion of slightly buoyant droplets in locally isotropic turbulence

NASA Astrophysics Data System (ADS)

Gopalan, Balaji; Malkiel, Edwin; Katz, Joseph

2008-09-01

High-speed inline digital holographic cinematography is used for studying turbulent diffusion of slightly buoyant 0.5-1.2 mm diameter diesel droplets and 50 μm diameter neutral density particles. Experiments are performed in a 50×50×70 mm3 sample volume in a controlled, nearly isotropic turbulence facility, which is characterized by two dimensional particle image velocimetry. An automated tracking program has been used for measuring velocity time history of more than 17 000 droplets and 15 000 particles. For most of the present conditions, rms values of horizontal droplet velocity exceed those of the fluid. The rms values of droplet vertical velocity are higher than those of the fluid only for the highest turbulence level. The turbulent diffusion coefficient is calculated by integration of the ensemble-averaged Lagrangian velocity autocovariance. Trends of the asymptotic droplet diffusion coefficient are examined by noting that it can be viewed as a product of a mean square velocity and a diffusion time scale. To compare the effects of turbulence and buoyancy, the turbulence intensity (ui') is scaled by the droplet quiescent rise velocity (Uq). The droplet diffusion coefficients in horizontal and vertical directions are lower than those of the fluid at low normalized turbulence intensity, but exceed it with increasing normalized turbulence intensity. For most of the present conditions the droplet horizontal diffusion coefficient is higher than the vertical diffusion coefficient, consistent with trends of the droplet velocity fluctuations and in contrast to the trends of the diffusion timescales. The droplet diffusion coefficients scaled by the product of turbulence intensity and an integral length scale are a monotonically increasing function of ui'/Uq.

Transport processes in partially saturate concrete: Testing and liquid properties

NASA Astrophysics Data System (ADS)

Villani, Chiara

The measurement of transport properties of concrete is considered by many to have the potential to serve as a performance criterion that can be related to concrete durability. However, the sensitivity of transport tests to several parameters combined with the low permeability of concrete complicates the testing. Gas permeability and diffusivity test methods are attractive due to the ease of testing, their non-destructive nature and their potential to correlate to in-field carbonation of reinforced concrete structures. This work was aimed at investigating the potential of existing gas transport tests as a way to reliably quantify transport properties in concrete. In this study gas permeability and diffusivity test methods were analyzed comparing their performance in terms of repeatability and variability. The influence of several parameters was investigated such as moisture content, mixture proportions and gas flow. A closer look to the influence of pressure revealed an anomalous trend of permeability with respect to pressure. An alternative calculation is proposed in an effort to move towards the determination of intrinsic material properties that can serve as an input for service life prediction models. The impact of deicing salts exposure was also analyzed with respect to their alteration of the degree of saturation as this may affect gas transport in cementitious materials. Limited information were previously available on liquid properties over a wide range of concentrations. To overcome this limitation, this study quantified surface tension, viscosity in presence of deicing salts in a broad concentration range and at different temperatures. Existing models were applied to predict the change of fluid properties during drying. Vapor desorption isotherms were obtained to investigate the influence of deicing salts presence on the non-linear moisture diffusion coefficient. Semi-empirical models were used to quantify the initiation and the rate of drying using liquid properties and pore structure information as inputs. Concrete exposed to deicing salts resulted to have a reduced gas transport due to the higher degree of saturation (DOS). The higher DOS is believed to contribute to the premature deterioration observed in concrete pavements exposed to deicing salts. Moisture diffusion and moisture profiles in concrete are known to directly relate with the stresses generated during shrinkage and creep mechanisms. The alteration due to the presence of shrinkage reducing admixtures on drying was also investigated in this work. Liquid properties were used to predict the diffusion coefficient in presence of SRA. Moisture profiles obtained using Fick's second law for diffusion were compared to relative humidity profiles measured on concrete slabs. Results confirm that a qualitative prediction of drying in concrete elements is realistic when using this type of approach.

Gene interference regulates aquaporin-4 expression in swollen tissue of rats with cerebral ischemic edema

PubMed Central

Hu, Hui; Lu, Hong; He, Zhanping; Han, Xiangjun; Chen, Jing; Tu, Rong

2012-01-01

To investigate the effects of mRNA interference on aquaporin-4 expression in swollen tissue of rats with ischemic cerebral edema, and diagnose the significance of diffusion-weighted MRI, we injected 5 μL shRNA- aquaporin-4 (control group) or siRNA- aquaporin-4 solution (1:800) (RNA interference group) into the rat right basal ganglia immediately before occlusion of the middle cerebral artery. At 0.25 hours after occlusion of the middle cerebral artery, diffusion-weighted MRI displayed a high signal; within 2 hours, the relative apparent diffusion coefficient decreased markedly, aquaporin-4 expression increased rapidly, and intracellular edema was obviously aggravated; at 4 and 6 hours, the relative apparent diffusion coefficient slowly returned to control levels, aquaporin-4 expression slightly increased, and angioedema was observed. In the RNA interference group, during 0.25–6 hours after injection of siRNA- aquaporin-4 solution, the relative apparent diffusion coefficient slightly fluctuated and aquaporin-4 expression was upregulated; during 0.5–4 hours, the relative apparent diffusion coefficient was significantly higher, while aquaporin-4 expression was significantly lower when compared with the control group, and intracellular edema was markedly reduced; at 0.25 and 6 hours, the relative apparent diffusion coefficient and aquaporin-4 expression were similar when compared with the control group; obvious angioedema remained at 6 hours. Pearson's correlation test results showed that aquaporin-4 expression was negatively correlated with the apparent diffusion coefficient (r = −0.806, P < 0.01). These findings suggest that upregulated aquaporin-4 expression is likely to be the main molecular mechanism of intracellular edema and may be the molecular basis for decreased relative apparent diffusion coefficient. Aquaporin-4 gene interference can effectively inhibit the upregulation of aquaporin-4 expression during the stage of intracellular edema with time-effectiveness. Moreover, diffusion-weighted MRI can accurately detect intracellular edema. PMID:25657707

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J. F.; Ma, Q. M.; Song, T.

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusionmore » coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.« less

Coupled Protein Diffusion and Folding in the Cell

PubMed Central

Guo, Minghao; Gelman, Hannah; Gruebele, Martin

2014-01-01

When a protein unfolds in the cell, its diffusion coefficient is affected by its increased hydrodynamic radius and by interactions of exposed hydrophobic residues with the cytoplasmic matrix, including chaperones. We characterize protein diffusion by photobleaching whole cells at a single point, and imaging the concentration change of fluorescent-labeled protein throughout the cell as a function of time. As a folded reference protein we use green fluorescent protein. The resulting region-dependent anomalous diffusion is well characterized by 2-D or 3-D diffusion equations coupled to a clustering algorithm that accounts for position-dependent diffusion. Then we study diffusion of a destabilized mutant of the enzyme phosphoglycerate kinase (PGK) and of its stable control inside the cell. Unlike the green fluorescent protein control's diffusion coefficient, PGK's diffusion coefficient is a non-monotonic function of temperature, signaling ‘sticking’ of the protein in the cytosol as it begins to unfold. The temperature-dependent increase and subsequent decrease of the PGK diffusion coefficient in the cytosol is greater than a simple size-scaling model suggests. Chaperone binding of the unfolding protein inside the cell is one plausible candidate for even slower diffusion of PGK, and we test the plausibility of this hypothesis experimentally, although we do not rule out other candidates. PMID:25436502

Coupled protein diffusion and folding in the cell.

PubMed

Guo, Minghao; Gelman, Hannah; Gruebele, Martin

2014-01-01

When a protein unfolds in the cell, its diffusion coefficient is affected by its increased hydrodynamic radius and by interactions of exposed hydrophobic residues with the cytoplasmic matrix, including chaperones. We characterize protein diffusion by photobleaching whole cells at a single point, and imaging the concentration change of fluorescent-labeled protein throughout the cell as a function of time. As a folded reference protein we use green fluorescent protein. The resulting region-dependent anomalous diffusion is well characterized by 2-D or 3-D diffusion equations coupled to a clustering algorithm that accounts for position-dependent diffusion. Then we study diffusion of a destabilized mutant of the enzyme phosphoglycerate kinase (PGK) and of its stable control inside the cell. Unlike the green fluorescent protein control's diffusion coefficient, PGK's diffusion coefficient is a non-monotonic function of temperature, signaling 'sticking' of the protein in the cytosol as it begins to unfold. The temperature-dependent increase and subsequent decrease of the PGK diffusion coefficient in the cytosol is greater than a simple size-scaling model suggests. Chaperone binding of the unfolding protein inside the cell is one plausible candidate for even slower diffusion of PGK, and we test the plausibility of this hypothesis experimentally, although we do not rule out other candidates.

Determination of the diffusion coefficient and phase-transfer rate parameter in LaNi{sub 5} and MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using microelectrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lundqvist, A.; Lindbergh, G.

1998-11-01

A potential-step method for determining the diffusion coefficient and phase-transfer parameter in metal hydrides by using microelectrodes was investigated. It was shown that a large potential step is not enough to ensure a completely diffusion-limited mass transfer if a surface-phase transfer reaction takes place at a finite rate. It was shown, using a kinetic expression for the surface phase-transfer reaction, that the slope of the logarithm of the current vs. time curve will be constant both in the case of the mass-transfer limited by diffusion or by diffusion and a surface-phase transfer. The diffusion coefficient and phase-transfer rate parameter weremore » accurately determined for MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using a fit to the whole transient. The diffusion coefficient was found to be (1.3 {+-} 0.3) {times} 10{sup {minus}13} m{sup 2}/s. The fit was good and showed that a pure diffusion model was not enough to explain the observed transient. The diffusion coefficient and phase-transfer rate parameter were also estimated for pure LaNi{sub 5}. A fit of the whole curve showed that neither a pure diffusion model nor a model including phase transfer could explain the whole transient.« less

Determination of diffusion coefficients of carbon dioxide in water between 268 and 473 K in a high-pressure capillary optical cell with in situ Raman spectroscopic measurements

USGS Publications Warehouse

Lu, Wanjun; Guo, Huirong; Chou, I.-Ming; Burruss, R.C.; Li, Lanlan

2013-01-01

Accurate values of diffusion coefficients for carbon dioxide in water and brine at reservoir conditions are essential to our understanding of transport behavior of carbon dioxide in subsurface pore space. However, the experimental data are limited to conditions at low temperatures and pressures. In this study, diffusive transfer of carbon dioxide in water at pressures up to 45 MPa and temperatures from 268 to 473 K was observed within an optical capillary cell via time-dependent Raman spectroscopy. Diffusion coefficients were estimated by the least-squares method for the measured variations in carbon dioxide concentration in the cell at various sample positions and time. At the constant pressure of 20 MPa, the measured diffusion coefficients of carbon dioxide in water increase with increasing temperature from 268 to 473 K. The relationship between diffusion coefficient of carbon dioxide in water [D(CO2) in m2/s] and temperature (T in K) was derived with Speedy–Angell power-law approach as: D(CO2)=D0[T/Ts-1]m where D0 = 13.942 × 10−9 m2/s, Ts = 227.0 K, and m = 1.7094. At constant temperature, diffusion coefficients of carbon dioxide in water decrease with pressure increase. However, this pressure effect is rather small (within a few percent).

Entropy-scaling laws for diffusion coefficients in liquid metals under high pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, Qi-Long, E-mail: qlcao@mail.ustc.edu.cn; Shao, Ju-Xiang; Wang, Fan-Hou, E-mail: eatonch@gmail.com

2015-04-07

Molecular dynamic simulations on the liquid copper and tungsten are used to investigate the empirical entropy-scaling laws D{sup *}=A exp(BS{sub ex}), proposed independently by Rosenfeld and Dzugutov for diffusion coefficient, under high pressure conditions. We show that the scaling laws hold rather well for them under high pressure conditions. Furthermore, both the original diffusion coefficients and the reduced diffusion coefficients exhibit an Arrhenius relationship D{sub M}=D{sub M}{sup 0} exp(−E{sub M}/K{sub B}T), (M=un,R,D) and the activation energy E{sub M} increases with increasing pressure, the diffusion pre-exponential factors (D{sub R}{sup 0} and D{sub D}{sup 0}) are nearly independent of the pressure and element. Themore » pair correlation entropy, S{sub 2}, depends linearly on the reciprocal temperature S{sub 2}=−E{sub S}/T, and the activation energy, E{sub S}, increases with increasing pressure. In particular, the ratios of the activation energies (E{sub un}, E{sub R}, and E{sub D}) obtained from diffusion coefficients to the activation energy, E{sub S}, obtained from the entropy keep constants in the whole pressure range. Therefore, the entropy-scaling laws for the diffusion coefficients and the Arrhenius law are linked via the temperature dependence of entropy.« less

Solute diffusion in liquid metals

NASA Technical Reports Server (NTRS)

Bhat, B. N.

1973-01-01

A gas model of diffusion in liquid metals is presented. In this model, ions of liquid metals are assumed to behave like the molecules in a dense gas. Diffusion coefficient of solute is discussed with reference to its mass, ionic size, and pair potential. The model is applied to the case of solute diffusion in liquid silver. An attempt was made to predict diffusion coefficients of solutes with reasonable accuracy.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: influence of matrix porosity, matrix permeability, and fracture coating minerals.

PubMed

Reimus, Paul W; Callahan, Timothy J; Ware, S Doug; Haga, Marc J; Counce, Dale A

2007-08-15

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ((3)HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient (D(m)/D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of (D(m)/D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log(D(m)/D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log(D(m)/D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: Influence of matrix porosity, matrix permeability, and fracture coating minerals

NASA Astrophysics Data System (ADS)

Reimus, Paul W.; Callahan, Timothy J.; Ware, S. Doug; Haga, Marc J.; Counce, Dale A.

2007-08-01

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ( 3HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient ( Dm/ D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of ( Dm/ D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log( Dm/ D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log( Dm/ D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Photon diffusion coefficient in scattering and absorbing media.

PubMed

Pierrat, Romain; Greffet, Jean-Jacques; Carminati, Rémi

2006-05-01

We present a unified derivation of the photon diffusion coefficient for both steady-state and time-dependent transport in disordered absorbing media. The derivation is based on a modal analysis of the time-dependent radiative transfer equation. This approach confirms that the dynamic diffusion coefficient is given by the random-walk result D = cl(*)/3, where l(*) is the transport mean free path and c is the energy velocity, independent of the level of absorption. It also shows that the diffusion coefficient for steady-state transport, often used in biomedical optics, depends on absorption, in agreement with recent theoretical and experimental works. These two results resolve a recurrent controversy in light propagation and imaging in scattering media.

Molecular dynamics simulation of solute diffusion in Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Kimura, Y.; Hirota, N.

We performed a molecular dynamics (MD) simulation for a system of 5 solute molecules in 495 solvent molecules interacting through the Lennard-Jones (LJ) 12-6 potential, in order to study solvent density effects on the diffusion coefficients in supercritical fluids. The effects of the size of the solute and the strength of the solute-solvent attractive interaction on the diffusion coefficient of the solute were examined. The diffusion coefficients of the solute molecules were calculated at T = 1.5 (in the LJ reduced unit), slightly above the critical temperature, from rho = 0.1 to rho = 0.95, where rho is the number density in the LJ reduced unit. The memory function in the generalized Langevin equation was calculated, in order to know the molecular origin of the friction on a solute. The memory function is separated into fast and slow components. The former arises from the solute-solvent repulsive interaction, and is interpreted as collisional Enskog-like friction. The interaction strength dependence of the collisional friction is larger in the low- and medium-density regions, which is consistent with the 'clustering' picture, i.e., the local density enhancement due to the solute-solvent attractive interaction. However, the slow component of the memory function suppresses the effect of the local density on the diffusion coefficients, and as a result the effect of the attractive interaction is smaller on the diffusion coefficients than on the local density. Nonetheless, the solvent density dependence of the effect of the attraction on the diffusion coefficient varies with the local density, and it is concluded that the local density is the principal factor that determines the interaction strength dependence of the diffusion coefficient in the low- and medium-density regions (p < 0.6).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarman, Sten, E-mail: sarman@ownit.nu; Wang, Yong-Lei; Laaksonen, Aatto

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 streamlinesmore » 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.« less

[Lateral diffusion of saturated phosphatidylcholines in cholesterol-containing bilayers].

PubMed

Filippov, A V; Rudakova, M A; Oradd, G; Lindblom, J

2007-01-01

Lateral diffusion in oriented bilayers of saturated cholesterol-containing phosphatidylcholines, dipalmitoylphosphatidylcholine and dimyrilstoylphosphatidylcholine upon their limiting hydration has been studied by NMR with impulse gradient of magnetic field. For both systems, similar dependences of the coefficient of lateral diffusion on temperature and cholesterol concentration were observed, which agree with the phase diagram showing the presence of regions of ordered and unordered liquid-crystalline phases and a two-phase region. Under similar conditions, the coefficient of lateral diffusion for dipalmytoylphosphatidylcholine has lower values, which is in qualitative agreement with its greater molecular mass. A comparison of data for dipalmytoylphosphatidylcholine with the results obtained earlier for dipalmytoylsphyngomyelin/cholesterol under the same conditions shows, despite a similarity in phase diagrams, greater (two- to threefold) differences in the values of the coefficient of lateral diffusion and a different mode of dependence of the coefficient on cholesterol concentration. A comparison of data for dimyrilstoylphosphatidylcholine with the results obtained previously shows that the values of the coefficient of lateral diffusion and the mode of its dependence on cholesterol concentration coincide in the region of higher concentrations (more than 15 mole %) and differ in the region of lower concentrations (below 15 mole %). The discrepancies may be explained by different contents of water in the systems during the measurements. At a limiting hydration (more than 35%) of water, the coefficient of lateral diffusion decreases with increasing cholesterol concentration. If the content of water is about 25% (as a result of equilibrium hydration from vapors), the coefficient of lateral diffusion of phosphatidylcholine is probably independent of cholesterol concentration. This results from a denser packing of molecules in the bilayer at a lower water concentration, an effect that competes with the ordering effect of cholesterol.

Experimental determination of oxygen diffusion in liquid iron at high pressure

NASA Astrophysics Data System (ADS)

Posner, Esther S.; Rubie, David C.; Frost, Daniel J.; Steinle-Neumann, Gerd

2017-04-01

Oxygen diffusion experiments in liquid iron have been performed at 3-18 GPa and 1975-2643 K using a multi-anvil apparatus. Diffusion couples consisted of a pure iron rod and a sintered disk of Fe0.85O0.15 placed end-to-end in a vertical orientation. Images and chemical spot analyses were acquired along the full length of the quenched sample on lines perpendicular to the diffusion interface. Exsolution features that formed during quenching consist mostly of spherical oxide blobs of at least two size populations, as well as feathery dendritic textures in more oxygen-rich regions near the top of the samples. Diffusion during heating (i.e. prior to reaching the peak annealing temperature, Tf) is treated numerically to refine Arrhenian parameters from simultaneous least-squares fits to several concentration profiles obtained from experiments at constant pressure and variable Tf. Diffusion coefficients range from ∼ 6 ×10-9 to ∼ 2 ×10-8 m2s-1 over the P-T range of the study, with activation enthalpies of less than 100 kJ mol-1. We find a very weak effect of pressure on oxygen diffusion with an activation volume of 0.1 ± 0.1 cm3mol-1, in agreement with computational studies performed above 100 GPa. Arrhenian extrapolation of diffusion coefficients for oxygen to P-T conditions of the Earth's outer core yields faster average diffusion rates (∼ 3 ×10-8 m2s-1) than for Si or Fe in silicon-rich liquid iron alloys or pure liquid iron (∼ 5 ×10-9 m2s-1) reported previously. Oxygen diffusion data are used to constrain the maximum size of descending liquid metal droplets in a magma ocean that is required for chemical equilibration to be achieved. Our results indicate that if the Earth's core composition is representative of equilibrium chemical exchange with a silicate magma ocean, then it could only have been accomplished by large-scale break-up of impactor cores to liquid iron droplet sizes no larger than a few tens of centimeters.

A novel multiple headspace extraction gas chromatographic method for measuring the diffusion coefficient of methanol in water and in olive oil.

PubMed

Zhang, Chun-Yun; Chai, Xin-Sheng

2015-03-13

A novel method for the determination of the diffusion coefficient (D) of methanol in water and olive oil has been developed. Based on multiple headspace extraction gas chromatography (MHE-GC), the methanol released from the liquid sample of interest in a closed sample vial was determined in a stepwise fashion. A theoretical model was derived to establish the relationship between the diffusion coefficient and the GC signals from MHE-GC measurements. The results showed that the present method has an excellent precision (RSD<1%) in the linear fitting procedure and good accuracy for the diffusion coefficients of methanol in both water and olive oil, when compared with data reported in the literature. The present method is simple and practical and can be a valuable tool for the determination of the diffusion coefficient of volatile analyte(s) into food simulants from food and beverage packaging material, both in research studies and in actual applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Prediction of stream volatilization coefficients

USGS Publications Warehouse

Rathbun, Ronald E.

1990-01-01

Equations are developed for predicting the liquid-film and gas-film reference-substance parameters for quantifying volatilization of organic solutes from streams. Molecular weight and molecular-diffusion coefficients of the solute are used as correlating parameters. Equations for predicting molecular-diffusion coefficients of organic solutes in water and air are developed, with molecular weight and molal volume as parameters. Mean absolute errors of prediction for diffusion coefficients in water are 9.97% for the molecular-weight equation, 6.45% for the molal-volume equation. The mean absolute error for the diffusion coefficient in air is 5.79% for the molal-volume equation. Molecular weight is not a satisfactory correlating parameter for diffusion in air because two equations are necessary to describe the values in the data set. The best predictive equation for the liquid-film reference-substance parameter has a mean absolute error of 5.74%, with molal volume as the correlating parameter. The best equation for the gas-film parameter has a mean absolute error of 7.80%, with molecular weight as the correlating parameter.

An in situ method for real-time monitoring of soil gas diffusivity

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Maier, Martin; Schack-Kirchner, Helmer; Lang, Friederike

2016-04-01

Soil aeration is an important factor for the biogeochemistry of soils. Generally, gas exchange between soil and atmosphere is assumed to be governed by molecular diffusion and by this way fluxes can be calculated using by Fick's Law. The soil gas diffusion coefficient DS represents the proportional factor between the gas flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gas through the soil. One common way to determine DS is taking core samples in the field and measuring DS in the lab. Unfortunately this method is destructive and laborious and it can only reflect a small fraction of the whole soil. As a consequence, uncertainty about the resulting effective diffusivity on the profile scale, i.e. the real aeration status remains. We developed a method to measure and monitor DS in situ. The set-up consists of a custom made gas sampling device, the continuous injection of an inert tracer gas and inverse gas transport modelling in the soil. The gas sampling device has seven sampling depths (from 0 to -43 cm of depth) and can be easily installed into vertical holes drilled by an auger, which allows for fast installation of the system. Helium (He) as inert tracer gas was injected continuously at the lower end of the device. The resulting steady state distribution of He was used to deduce the DS depth distribution of the soil. For Finite Element Modeling of the gas-sampling-device/soil system the program COMSOL was used. We tested our new method both in the lab and in a field study and compared the results with a reference lab method using soil cores. DS profiles obtained by our in-situ method were consistent with DS profiles determined based on soil core analyses. Soil gas profiles could be measured with a temporal resolution of 30 minutes. During the field study, there was an important rain event and we could monitor the decrease in soil gas diffusivity in the top soil due to water infiltration. The effect of soil water infiltration deeper into the soil on soil gas diffusivity could be observed during the following hours. Our new DS determination device can be quickly and easily installed and allows for monitoring continuously soil gas transport over a long time. It allows following modifications of soil gas diffusivity due to rain events. In addition it enables the analysis of non-diffusive soil gas transport processes.

Dissipative particle dynamics study of velocity autocorrelation function and self-diffusion coefficient in terms of interaction potential strength

NASA Astrophysics Data System (ADS)

Zohravi, Elnaz; Shirani, Ebrahim; Pishevar, Ahmadreza; Karimpour, Hossein

2018-07-01

This research focuses on numerically investigating the self-diffusion coefficient and velocity autocorrelation function (VACF) of a dissipative particle dynamics (DPD) fluid as a function of the conservative interaction strength. Analytic solutions to VACF and self-diffusion coefficients in DPD were obtained by many researchers in some restricted cases including ideal gases, without the account of conservative force. As departure from the ideal gas conditions are accentuated with increasing the relative proportion of conservative force, it is anticipated that the VACF should gradually deviate from its normally expected exponentially decay. This trend is confirmed through numerical simulations and an expression in terms of the conservative force parameter, density and temperature is proposed for the self-diffusion coefficient. As it concerned the VACF, the equivalent Langevin equation describing Brownian motion of particles with a harmonic potential is adapted to the problem and reveals an exponentially decaying oscillatory pattern influenced by the conservative force parameter, dissipative parameter and temperature. Although the proposed model for obtaining the self-diffusion coefficient with consideration of the conservative force could not be verified due to computational complexities, nonetheless the Arrhenius dependency of the self-diffusion coefficient to temperature and pressure permits to certify our model over a definite range of DPD parameters.

Diffusion heterogeneity tensor MRI (?-Dti): mathematics and initial applications in spinal cord regeneration after trauma - biomed 2009.

PubMed

Ellington, Benjamin M; Schmit, Brian D; Gourab, Krishnaj; Sieber-Blum, Maya; Hu, Yao F; Schmainda, Kathleen M

2009-01-01

Diffusion weighted magnetic resonance imaging (DWI) is a powerful tool for evaluation of microstructural anomalies in numerous central nervous system pathologies. Diffusion tensor imaging (DTI) allows for the magnitude and direction of water self diffusion to be estimated by sampling the apparent diffusion coefficient (ADC) in various directions. Clinical DWI and DTI performed at a single level of diffusion weighting, however, does not allow for multiple diffusion compartments to be elicited. Furthermore, assumptions made regarding the precise number of diffusion compartments intrinsic to the tissue of interest have resulted in a lack of consensus between investigations. To overcome these challenges, a stretched-exponential model of diffusion was applied to examine the diffusion coefficient and "heterogeneity index" within highly compartmentalized brain tumors. The purpose of the current study is to expand on the stretched-exponential model of diffusion to include directionality of both diffusion heterogeneity and apparent diffusion coefficient. This study develops the mathematics of this new technique along with an initial application in quantifying spinal cord regeneration following acute injection of epidermal neural crest stem cell (EPI-NCSC) grafts.

Determination of diffusion coefficients and diffusion characteristics for chlorferon and diethylthiophosphate in Ca-alginate gel beads.

PubMed

Ha, Jiyeon; Engler, Cady R; Lee, Seung Jae

2008-07-01

Diffusion characteristics of chlorferon and diethylthiophosphate (DETP) in Ca-alginate gel beads were studied to assist in designing and operating bioreactor systems. Diffusion coefficients for chlorferon and DETP in Ca-alginate gel beads determined at conditions suitable for biodegradation studies were 2.70 x 10(-11) m(2)/s and 4.28 x 10(-11) m(2)/s, respectively. Diffusivities of chlorferon and DETP were influenced by several factors, including viscosity of the bulk solution, agitation speed, and the concentrations of diffusing substrate and immobilized cells. Diffusion coefficients increased with increasing agitation speed, probably due to poor mixing at low speed and some attrition of beads at high speeds. Diffusion coefficients also increased with decreasing substrate concentration. Increased cell concentration in the gel beads caused lower diffusivity. Theoretical models to predict diffusivities as a function of cell weight fraction overestimated the effective diffusivities for both chlorferon and DETP, but linear relations between effective diffusivity and cell weight fraction were derived from experimental data. Calcium-alginate gel beads with radii of 1.65-1.70 mm used in this study were not subject to diffusional limitations: external mass transfer resistances were negligible based on Biot number calculations and effectiveness factors indicated that internal mass transfer resistance was negligible. Therefore, the degradation rates of chlorferon and DETP inside Ca-alginate gel beads were reaction-limited. (c) 2007 Wiley Periodicals, Inc.

Diffusion coefficients of water in biobased hydrogel polymer matrices by nuclear magnetic resonance imaging

USDA-ARS?s Scientific Manuscript database

The diffusion coefficient of water in biobased hydrogels were measured utilizing a simple NMR method. This method tracks the migration of deuterium oxide through imaging data that is fit to a diffusion equation. The results show that a 5 wt% soybean oil based hydrogel gives aqueous diffusion of 1.37...

Portable vapor diffusion coefficient meter

DOEpatents

Ho, Clifford K [Albuquerque, NM

2007-06-12

An apparatus for measuring the effective vapor diffusion coefficient of a test vapor diffusing through a sample of porous media contained within a test chamber. A chemical sensor measures the time-varying concentration of vapor that has diffused a known distance through the porous media. A data processor contained within the apparatus compares the measured sensor data with analytical predictions of the response curve based on the transient diffusion equation using Fick's Law, iterating on the choice of an effective vapor diffusion coefficient until the difference between the predicted and measured curves is minimized. Optionally, a purge fluid can forced through the porous media, permitting the apparatus to also measure a gas-phase permeability. The apparatus can be made lightweight, self-powered, and portable for use in the field.

Communication: Coordinate-dependent diffusivity from single molecule trajectories

NASA Astrophysics Data System (ADS)

Berezhkovskii, Alexander M.; Makarov, Dmitrii E.

2017-11-01

Single-molecule observations of biomolecular folding are commonly interpreted using the model of one-dimensional diffusion along a reaction coordinate, with a coordinate-independent diffusion coefficient. Recent analysis, however, suggests that more general models are required to account for single-molecule measurements performed with high temporal resolution. Here, we consider one such generalization: a model where the diffusion coefficient can be an arbitrary function of the reaction coordinate. Assuming Brownian dynamics along this coordinate, we derive an exact expression for the coordinate-dependent diffusivity in terms of the splitting probability within an arbitrarily chosen interval and the mean transition path time between the interval boundaries. This formula can be used to estimate the effective diffusion coefficient along a reaction coordinate directly from single-molecule trajectories.

Line transport in turbulent atmosphere

NASA Astrophysics Data System (ADS)

Nikoghossian, Artur

We consider the spectral line transfer in turbulent atmospheres with a spatially correlated velocity field. Both the finite and semi-infinite media are treated. In finding the observed intensities we first deal with the problem for determining the mean intensity of radiation emerging from the medium for a fixed value of turbulent velocity at its boundary. New approach proposed in solving this problem is based on invariant imbedding technique which yields the solution of the proper problems for a family of media of different optical thicknesses and allows tackling different kinds of inhomogeneous problems. The dependence of the line profile, integral intensity and the line width on the mean correlation length and average value of the hydrodynamic velocity is studied. It is shown that the transition from a micro-turbulent regime to a macro-turbulent one occurs within a comparatively narrow range of variation in the correlation length. The diffuse reflection of the line radiation from a one-dimensional semi-infinite turbulent atmosphere is examined. In addition to the observed spectral line profile, statistical averages describing the diffusion process in the atmosphere (mean number of scattering events, average time spent by a diffusing photon in the medium) are determined. The dependence of these quantities on the average hydrodynamic velocity and correlation coefficient is studied.

Line Transport in Turbulent Atmospheres

NASA Astrophysics Data System (ADS)

Nikoghossian, A. G.

2017-07-01

The spectral line transfer in turbulent atmospheres with a spatially correlated velocity field is examined. Both the finite and semi-infinite media are treated. In finding the observed intensities we first deal with the problem for determining the mean intensity of radiation emerging from the medium for a fixed value of turbulent velocity at its boundary. A new approach proposed for solving this problem is based on the invariant imbedding technique which yields the solution of the proper problems for a family of media of different optical thicknesses and allows tackling different kinds of inhomogeneous problems. The dependence of the line profile, integral intensity, and the line width on the mean correlation length and the average value of the hydrodynamic velocity is studied. It is shown that the transition from a micro-turbulent regime to a macro-turbulence occurs within a comparatively narrow range of variation in the correlation length . Ambartsumian's principle of invariance is used to solve the problem of diffuse reflection of the line radiation from a one-dimensional semi-infinite turbulent atmosphere. In addition to the observed spectral line profile, statistical averages describing the diffusion process in the atmosphere (mean number of scattering events, average time spent by a diffusing photon in the medium) are determined. The dependence of these quantities on the average hydrodynamic velocity and correlation coefficient is studied.

Profiling of Current Transients in Capacitor Type Diamond Sensors

PubMed Central

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-01-01

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo’s theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μe = 4000 cm2/Vs and holes μh = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion Da = 97 cm2/s and the carrier recombination lifetime τR,CVD ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond. PMID:26061200

On Facilitating the use of HARDI in population studies by creating Rotation-Invariant Markers

PubMed Central

Caruyer, Emmanuel; Verma, Ragini

2014-01-01

We design and evaluate a novel method to compute rotationally invariant features using High Angular Resolution Diffusion Imaging (HARDI) data. These measures quantify the complexity of the angular diffusion profile modeled using a higher order model, thereby giving more information than classical diffusion tensor-derived parameters. The method is based on the spherical harmonic (SH) representation of the angular diffusion information, and is generalizable to a range of HARDI reconstruction models. These scalars are obtained as homogeneous polynomials of the SH representation of a HARDI reconstruction model. We show that finding such polynomials is equivalent to solving a large linear system of equations, and present a numerical method based on sparse matrices to efficiently solve this system. Among the solutions, we only keep a subset of algebraically independent polynomials, using an algorithm based on a numerical implementation of the Jacobian criterion. We compute a set of 12 or 25 rotationally invariant measures representative of the underlying white matter for the rank-4 or rank-6 spherical harmonics (SH) representation of the apparent diffusion coefficient (ADC) profile, respectively. Synthetic data was used to investigate and quantify the difference in contrast. Real data acquired with multiple repetitions showed that within subject variation in the invariants was less than the difference across subjects - facilitating their use to study population differences. These results demonstrate that our measures are able to characterize white matter, especially complex white matter found in regions of fiber crossings and hence can be used to derive new biomarkers for HARDI and can be used for HARDI-based population analysis. PMID:25465846

Diffusion of organic pollutants within a biofilm in porous media

NASA Astrophysics Data System (ADS)

Fan, Chihhao; Kao, Chen-Fei; Liu, You-Hsi

2017-04-01

The occurrence of aquatic pollution is an inevitable environmental impact resulting from human civilization and societal advancement. Either from the natural or anthropogenic sources, the aqueous contaminants enter the natural environment and aggravate its quality. To assure the aquatic environment quality, the attached-growth biological degradation is often applied to removing organic contaminants by introducing contaminated water into a porous media which is covered by microorganism. Additionally, many natural aquatic systems also form such similar mechanism to increase their self-purification capability. To better understand this transport phenomenon and degradation mechanism in the biofilm for future application, the mathematic characterization of organic contaminant diffusion within the biofilm requires further exploration. The present study aimed to formulate a mathematic representation to quantify the diffusion of the organic contaminant in the biofilm. The BOD was selected as the target contaminant. A series of experiments were conducted to quantify the BOD diffusion in the biofilm under the conditions of influent BOD variation from 50 to 300 mg/L, COD:N:P ratios of 100:5:1 and 100:15:3, with or without auxiliary aeration. For diffusion coefficient calculation, the boundary condition of zero diffusion at the interface between microbial phase and contact media was assumed. With the principle of conservation of mass, the removed contaminants equal those that diffuse into the biofilm, and eq 1 results, and the diffusion coefficient (i.e., eq 2) can be solved through calculus with equations from table of integral. ∂2Sf- Df ∂z2 = Rf (1) --(QSin--QSout)2Y--- Df = 2μmaxxf(Sb + Ks ln-Ks-) Sb+Ks (2) Using the obtained experimental data, the diffusion coefficient was calculated to be 2.02*10-6 m2/d with influent COD of 50 mg/L at COD:N:P ratio of 100:5:1 with aeration, and this coefficient increased to 6.02*10-6 m2/d as the influent concentration increased to 300 mg/L. Meanwhile, the diffusion coefficient decreased to 2.61*10-7 m2/d as the retention time increased to 3 hours. Generally, the variation in diffusion coefficients between different COD:N:P ratios exhibits similar pattern with a slight decrease for the ratio of 100:15:3. The difference in diffusion coefficients between 1 and 2 hours was apparently greater than that between 2 and 3 hours, implying the diffusion was a critical factor for contaminant removal for the treatment condition with retention time of 1 hour or less, because higher retention time leads to better microbial degradation due to sufficient contact time for biological reactions. For 1 hour retention time, the increase in diffusion coefficient becomes limited as the influent COD concentration was equal to or above 150 mg/L. These obtained diffusion coefficients were applied to estimating the treatment efficiency for real domestic sewage. The result was found that the estimated effluent BOD concentrations were quite comparable to that obtained through experimental measurements.

NMR investigation of water diffusion in different biofilm structures.

PubMed

Herrling, Maria P; Weisbrodt, Jessica; Kirkland, Catherine M; Williamson, Nathan H; Lackner, Susanne; Codd, Sarah L; Seymour, Joseph D; Guthausen, Gisela; Horn, Harald

2017-12-01

Mass transfer in biofilms is determined by diffusion. Different mostly invasive approaches have been used to measure diffusion coefficients in biofilms, however, data on heterogeneous biomass under realistic conditions is still missing. To non-invasively elucidate fluid-structure interactions in complex multispecies biofilms pulsed field gradient-nuclear magnetic resonance (PFG-NMR) was applied to measure the water diffusion in five different types of biomass aggregates: one type of sludge flocs, two types of biofilm, and two types of granules. Data analysis is an important issue when measuring heterogeneous systems and is shown to significantly influence the interpretation and understanding of water diffusion. With respect to numerical reproducibility and physico-chemical interpretation, different data processing methods were explored: (bi)-exponential data analysis and the Γ distribution model. Furthermore, the diffusion coefficient distribution in relation to relaxation was studied by D-T 2 maps obtained by 2D inverse Laplace transform (2D ILT). The results show that the effective diffusion coefficients for all biofilm samples ranged from 0.36 to 0.96 relative to that of water. NMR diffusion was linked to biofilm structure (e.g., biomass density, organic and inorganic matter) as observed by magnetic resonance imaging and to traditional biofilm parameters: diffusion was most restricted in granules with compact structures, and fast diffusion was found in heterotrophic biofilms with fluffy structures. The effective diffusion coefficients in the biomass were found to be broadly distributed because of internal biomass heterogeneities, such as gas bubbles, precipitates, and locally changing biofilm densities. Thus, estimations based on biofilm bulk properties in multispecies systems can be overestimated and mean diffusion coefficients might not be sufficiently informative to describe mass transport in biofilms and the near bulk. © 2017 Wiley Periodicals, Inc.

Diffusion of neutral and ionic species in charged membranes: boric acid, arsenite, and water.

PubMed

Goli, Esmaiel; Hiemstra, Tjisse; Van Riemsdijk, Willem H; Rahnemaie, Rasoul; Malakouti, Mohammad Jafar

2010-10-15

Dynamic ion speciation using DMT (Donnan membrane technique) requires insight into the physicochemical characteristics of diffusion in charged membranes (tortuosity, local diffusion coefficients) as well as ion accumulation. The latter can be precluded by studying the diffusion of neutral species, such as boric acid, B(OH)₃⁰(aq), arsenite, As(OH)₃⁰(aq), or water. In this study, the diffusion rate of B(OH)₃⁰ has been evaluated as a function of the concentration, pH, and ionic strength. The rate is linearly dependent on the concentration of solely the neutral species, without a significant contribution of negatively charged species such as B(OH)₄⁻, present at high pH. A striking finding is the very strong effect (factor of ~10) of the type of cation (K(+), Na(+), Ca(2+), Mg(2+), Al(3+), and H(+)) on the diffusion coefficient of B(OH)₃⁰ and also As(OH)₃⁰. The decrease of the diffusion coefficient can be rationalized as an enhancement of the mean viscosity of the confined solution in the membrane. The diffusion coefficients can be described by a semiempirical relationship, linking the mean viscosity of the confined solute of the membrane to the viscosity of the free solution. In proton-saturated membranes, as used in fuel cells, viscosity is relatively more enhanced; i.e., a stronger water network is formed. Extraordinarily, our B(OH)₃-calibrated model (in HNO₃) correctly predicts the reported diffusion coefficient of water (D(H₂O)), measured with ¹H NMR and quasi-elastic neutron scattering in H(+)-Nafion membranes. Upon drying these membranes, the local hydronium, H(H₂O)(n)(+), concentration and corresponding viscosity increase, resulting in a severe reduction of the diffusion coefficient (D(H₂O) ≈ 5-50 times), in agreement with the model. The present study has a second goal, i.e., development of the methodology for measuring the free concentration of neutral species in solution. Our data suggest that the free concentration can be measured with DMT in natural systems if one accounts for the variation in the cation composition of the membrane and corresponding viscosity/diffusion coefficient.

Kinetic modeling of ultrasound-assisted extraction of phenolic compounds from grape marc: influence of acoustic energy density and temperature.

PubMed

Tao, Yang; Zhang, Zhihang; Sun, Da-Wen

2014-07-01

The effects of acoustic energy density (6.8-47.4 W/L) and temperature (20-50 °C) on the extraction yields of total phenolics and tartaric esters during ultrasound-assisted extraction from grape marc were investigated in this study. The ultrasound treatment was performed in a 25-kHz ultrasound bath system and the 50% aqueous ethanol was used as the solvent. The initial extraction rate and final extraction yield increased with the increase of acoustic energy density and temperature. The two site kinetic model was used to simulate the kinetics of extraction process and the diffusion model based on the Fick's second law was employed to determine the effective diffusion coefficient of phenolics in grape marc. Both models gave satisfactory quality of data fit. The diffusion process was divided into one fast stage and one slow stage and the diffusion coefficients in both stages were calculated. Within the current experimental range, the diffusion coefficients of total phenolics and tartaric esters for both diffusion stages increased with acoustic energy density. Meanwhile, the rise of temperature also resulted in the increase of diffusion coefficients of phenolics except the diffusion coefficient of total phenolics in the fast stage, the value of which being the highest at 40 °C. Moreover, an empirical equation was suggested to correlate the effective diffusion coefficient of phenolics in grape marc with acoustic energy density and temperature. In addition, the performance comparison of ultrasound-assisted extraction and convention methods demonstrates that ultrasound is an effective and promising technology to extract bioactive substances from grape marc. Copyright © 2014 Elsevier B.V. All rights reserved.

Breast Cancer: Diffusion Kurtosis MR Imaging-Diagnostic Accuracy and Correlation with Clinical-Pathologic Factors.

PubMed

Sun, Kun; Chen, Xiaosong; Chai, Weimin; Fei, Xiaochun; Fu, Caixia; Yan, Xu; Zhan, Ying; Chen, Kemin; Shen, Kunwei; Yan, Fuhua

2015-10-01

To assess diagnostic accuracy with diffusion kurtosis imaging (DKI) in patients with breast lesions and to evaluate the potential association between DKI-derived parameters and breast cancer clinical-pathologic factors. Institutional review board approval and written informed consent were obtained. Data from 97 patients (mean age ± standard deviation, 45.7 years ± 13.1; range, 19-70 years) with 98 lesions (57 malignant and 41 benign) who were treated between January 2014 and April 2014 were retrospectively analyzed. DKI (with b values of 0-2800 sec/mm(2)) and conventional diffusion-weighted imaging data were acquired. Kurtosis and diffusion coefficients from DKI and apparent diffusion coefficients from diffusion-weighted imaging were measured by two radiologists. Student t test, Wilcoxon signed-rank test, Jonckheere-Terpstra test, receiver operating characteristic curves, and Spearman correlation were used for statistical analysis. Kurtosis coefficients were significantly higher in the malignant lesions than in the benign lesions (1.05 ± 0.22 vs 0.65 ± 0.11, respectively; P < .0001). Diffusivity and apparent diffusion coefficients in the malignant lesions were significantly lower than those in the benign lesions (1.13 ± 0.27 vs 1.97 ± 0.33 and 1.02 ± 0.18 vs 1.48 ± 0.33, respectively; P < .0001). Significantly higher specificity for differentiation of malignant from benign lesions was shown with the use of kurtosis and diffusivity coefficients than with the use of apparent diffusion coefficients (83% [34 of 41] and 83% [34 of 41] vs 76% [31 of 41], respectively; P < .0001) with equal sensitivity (95% [54 of 57]). In patients with invasive breast cancer, kurtosis was positively correlated with tumor histologic grade (r = 0.75) and expression of the Ki-67 protein (r = 0.55). Diffusivity was negatively correlated with tumor histologic grades (r = -0.44) and Ki-67 expression (r = -0.46). DKI showed higher specificity than did conventional diffusion-weighted imaging for assessment of benign and malignant breast lesions. Patients with grade 3 breast cancer or tumors with high expression of Ki-67 were associated with higher kurtosis and lower diffusivity coefficients; however, this association must be confirmed in prospective studies. (©) RSNA, 2015 Online supplemental material is available for this article.

MO-AB-BRA-02: Modeling Nanoparticle-Eluting Spacer Degradation During Brachytherapy Application with in Situ Dose-Painting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boateng, F; Ngwa, W; Harvard Medical School, Boston, MA

Purpose: Brachytherapy application with in situ dose-painting using gold nanoparticles (GNP) released from GNP-loaded brachytherapy spacers has been proposed as an innovative approach to increase therapeutic efficacy during brachytherapy. This work investigates the dosimetric impact of slow versus burst release of GNP from next generation biodegradable spacers. Methods: Mathematical models were developed based on experimental data to study the release of GNP from a spacer designed with FDA approved poly(lactic-co-glycolic acid) (PLGA) polymer. The diffusion controlled released process and PLGA polymer degradation kinetics was incorporated in the calculations for the first time. An in vivo determined diffusion coefficient was usedmore » for determining the concentration profiles and corresponding dose enhancement based on initial GNP-loading concentrations of 7 mg/g. Results: The results showed that there is significant delay before the concentration profile of GNP diffusion in the tumor is similar to that when burst release is assumed as in previous studies. For example, in the case of burst release after spacer administration, it took up to 25 days for all the GNP to be released from the spacer using diffusion controlled release process only. However, it took up to 45 days when a combined model for both diffusion and polymer degradation processes was used. Based on the tumor concentration profiles, a significant dose enhancement factor (DEF >20%), could be attained at a tumor distances of 5 mm from a spacer loaded with 10 nm GNP sizes. Conclusion: The results highlight the need to take the slow release of GNP from spacers and factors such as biodegradation of polymers into account in research development of GNP-eluting spacers for brachytherapy applications with in-situ dose-painting using gold nanoparticles. The findings suggest that I-125 may be the more appropriate for such applications given the relatively longer half-live compared to other radioisotopes like Pd-103 and Cs-131.« less

Time-dependent modulation of galactic cosmic rays by merged interaction regions

NASA Technical Reports Server (NTRS)

Perko, J. S.

1993-01-01

Models that solve the one-dimensional, solar modulation equation have reproduced the 11-year galactic cosmic ray using functional representations of global merged interaction regions (MIRs). This study extends those results to the solution of the modulation equation with explicit time dependence. The magnetometers on Voyagers 1 and 2 provide local magnetic field intensities at regular intervals, from which one calculates the ratio of the field intensity to the average local field. These ratios in turn are inverted to form diffusion coefficients. Strung together in radius and time, these coefficents then fall and rise with the strength of the interplanetary magnetic field, becoming representations of MIRs. These diffusion coefficients, calculated locally, propagate unchanged from approx. 10 AU to the outer boundary (120 AU). Inside 10 AU, all parameters, including the diffusion coefficient are assumed constant in time and space. The model reproduces the time-intensity profiles of Voyager 2 and Pioneer 10. Radial gradient data from 1982-1990 between Pioneer 10 and Voyager 2 are about the same magnitude as those calculated in the model. It is also shows agreement in rough magnitude with the radial gradient between Pioneer 10 and 1 AU. When coupled with enhanced, time-dependent solar wind speed at the probe's high latitude, as measured by independent observers, the model also follows Voyager 1's time-intensity profile reasonably well, providing a natural source the model also follows Voyager 1's time-intensity profile reasonably well, providing a natural source for the observed negative latitudinal gradients. The model exhibits the 11-year cyclical cosmic ray intensity behavior at all radii, including 1 AU, not just at the location of the spacecraft where the magnetic fields are measured. In addition, the model's point of cosmic ray maximum correctly travels at the solar wind speed, illustrating the well-known propagation of modulation. Finally, at least in the inner heliosphere this model accounts for the delay experienced by lower-rigidity protons in reaching their time-intensity peak. The actual delays in this model, however, are somewhat smaller than the data. In the outer heliosphere the models sees no delays, and the data are ambiguous as to their existence. It appears that strong magnetic field compression regions (merged interaction regions) that are 3-4 times the average field strength can, at least in a helioequatorial band, disrupt effects, such as drifts, that could dominate in quieter magnetic fields. The question remains: Is the heliosphere ever quiet enough to allow such effects to be unambiguously measured, at least in the midlatitudes?

Research and Development of Methods for Estimating Physicochemical Properties of Organic Compounds of Environmental Concern

DTIC Science & Technology

1979-02-01

coefficient (at equilibrium) when hysteresis is apparent. 6. Coefficient n in Freundlich equation for 1/n soil or sediment adsorption isotherms ýX - KC . 7...Biodegradation Chemical structures cal clasaes (e.g., Diffusion Correlations phenols). General Diffusion coefficients Equations terms for organic...OF THE FATE AND TRANSPORT OF ORGANIC CHEMICALS Adsorption coefficients: K, n* from Freundlich equation + Desorption coefficients: K’*, n’* from

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

NASA Astrophysics Data System (ADS)

Sarman, Sten; Wang, Yong-Lei; Laaksonen, Aatto

2016-02-01

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.

In-vitro release and permeation studies of ketoconazole from optimized dermatological vehicles using powder, nanoparticles and solid dispersion forms of drug

NASA Astrophysics Data System (ADS)

Mohammed, Irfan A.

To optimize the clinical efficacy of Ketoconazole from an externally applied product, this project was undertaken to evaluate the drug release/permeation profile from various dermatological vehicles using regular powder, nanoparticles and solid dispersion forms with reduced level of drug. Nanoparticles of drug were prepared by wet media milling method using Polyvinylpyrrolidone (PVP-10K) as a stabilizer. The nanoparticles were in the size range of 250-300nm. Solid dispersion was prepared by solvent evaporation method using drug to PVP-10K at a weight ratio of (1:2). Formulations containing 1% w/w drug were developed using HPMC gel, Carbomer gel and a cationic cream as the vehicles. Penetration enhancers including propylene glycol (PG), dimethylsulfoxide (DMSO) and polyethylene glycol 400 (PEG-400) at various levels were evaluated. A commercial 2% w/w ketoconazole product was included as a control for comparison. Studies were carried out with Franz Diffusion Cells using cellulose membrane and human cadaver skin for two and six hour studies. Among the formulations evaluated, the general rank order of the drug release through the cellulose membrane was observed to be: HPMC gel base > Anionic gel base > Cationic gel base > Commercial product. The addition of penetration enhancers showed variable effects in all samples evaluated. However, the HPMC gel-based vehicle showed significant effect in enhancing the drug release in the presence of DMSO. The formulation containing 1% w/w ketoconazole and 20% w/w DMSO gave a maximum drug release of 20.21% when compared to only 1.60% from the commercial product. This represents a twelve fold increase in the release of ketoconazole from the formulation. Furthermore, when the optimum gel-based formulation containing 1% w/w ketoconazole was studied over an extended period of 6 hours, it gave 36.01% drug release from the sample formulation compared to only 2.00% from the commercial product. Finally, this formulation was selected to study for its drug release/permeation profile using the human cadaver skin as the diffusion barrier. Here, as expected, the drug release from both the formulations tested was significantly reduced due to the resistance posed by the skin. After 6 hours, the drug release form the commercial product was 0.17% when compared to 2.80% from the optimum formulation. Once again, this indicated that the experimental formulation exhibits superior drug release dynamics. The selected formulations were further evaluated for their in-vitro anti-fungal activities using yeast microorganisms. The results correlated to the in-vitro drug release profile, where HPMC based formulations exhibited a greater area of zone of inhibition for the growth of microorganisms when compared to diminutive area of zone of inhibition for the commercial product. The release data from all the samples were treated to calculate various physical parameters including: diffusion co-efficient, partition co-efficient, steady state flux and lag period etc. Interestingly, the values for the steady state flux and diffusion coefficient were found to be the highest from the optimum formulation and the values for the lag time and partition coefficient were observed to be the lowest. This supports the evidence that the drug from this formulation is readily diffusible to the skin at a steady rate after its application at the site. In-vitro drug diffusion studies and in-vitro anti-fungal studies proved useful in screening various dermatological formulations of ketoconazole compared to the commercial product containing 2% w/w drug. The HPMC based optimum formulation with reduced level of drug represents 15 folds increase through human cadaver skin and also exhibited augmented anti-fungal activity. This supports that by using an appropriate vehicle and proper incorporation of drug, one can optimize the drug release from topical formulation for maximum therapeutic effect.

Evaluation of multidimensional transport through a field-scale compacted soil liner

USGS Publications Warehouse

Willingham, T.W.; Werth, C.J.; Valocchi, A.J.; Krapac, I.G.; Toupiol, C.; Stark, T.D.; Daniel, D.E.

2004-01-01

A field-scale compacted soil liner was constructed at the University of Illinois at Urbana-Champaign by the U.S. Environmental Protection Agency (USEPA) and Illinois State Geological Survey in 1988 to investigate chemical transport rates through low permeability compacted clay liners (CCLs). Four tracers (bromide and three benzoic acid tracers) were each added to one of four large ring infiltrometers (LRIs) while tritium was added to the pond water (excluding the infiltrometers). Results from the long-term transport of Br- from the localized source zone of LRI are presented in this paper. Core samples were taken radially outward from the center of the Br- LRI and concentration depth profiles were obtained. Transport properties were evaluated using an axially symmetric transport model. Results indicate that (1) transport was diffusion controlled; (2) transport due to advection was negligible and well within the regulatory limits of ksat???1 ?? 10-7 cm/s; (3) diffusion rates in the horizontal and vertical directions were the same; and (4) small positioning errors due to compression during soil sampling did not affect the best fit advection and diffusion values. The best-fit diffusion coefficient for bromide was equal to the molecular diffusion coefficient multiplied by a tortuosity factor of 0.27, which is within 8% of the tortuosity factor (0.25) found in a related study where tritium transport through the same liner was evaluated. This suggests that the governing mechanisms for the transport of tritium and bromide through the CCL were similar. These results are significant because they address transport through a composite liner from a localized source zone which occurs when defects or punctures in the geomembrane of a composite system are present. ?? ASCE.

Electronic transport characterization of silicon wafers by spatially resolved steady-state photocarrier radiometric imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Qian; University of the Chinese Academy of Sciences, Beijing 100039; Li, Bincheng, E-mail: bcli@ioe.ac.cn

2015-09-28

Spatially resolved steady-state photocarrier radiometric (PCR) imaging technique is developed to characterize the electronic transport properties of silicon wafers. Based on a nonlinear PCR theory, simulations are performed to investigate the effects of electronic transport parameters (the carrier lifetime, the carrier diffusion coefficient, and the front surface recombination velocity) on the steady-state PCR intensity profiles. The electronic transport parameters of an n-type silicon wafer are simultaneously determined by fitting the measured steady-state PCR intensity profiles to the three-dimensional nonlinear PCR model. The determined transport parameters are in good agreement with the results obtained by the conventional modulated PCR technique withmore » multiple pump beam radii.« less

Analytical investigation of third grade nanofluidic flow over a riga plate using Cattaneo-Christov model

NASA Astrophysics Data System (ADS)

Naseem, Anum; Shafiq, Anum; Zhao, Lifeng; Farooq, M. U.

2018-06-01

This article addresses third grade nanofluidic flow instigated by riga plate and Cattaneo-Christov theory is adopted to investigate thermal and mass diffusions with the incorporation of newly eminent zero nanoparticles mass flux condition. The governing system of equations is nondimensionalized through relevant similarity transformations and significatory findings are attained by using optimal homotopy analysis method. The behaviors of affecting parameters for velocity, temperature and concentration profiles are depicted graphically and also verified through three dimensional patterns for some parameters. Values of skin friction coefficient and Nusselt number with the apposite discussion have been recorded. The current results reveal that temperature and concentration profiles experience decline when thermal and concentration relaxation parameters are augmented respectively.

Diffusion modulation of DNA by toehold exchange

NASA Astrophysics Data System (ADS)

Rodjanapanyakul, Thanapop; Takabatake, Fumi; Abe, Keita; Kawamata, Ibuki; Nomura, Shinichiro M.; Murata, Satoshi

2018-05-01

We propose a method to control the diffusion speed of DNA molecules with a target sequence in a polymer solution. The interaction between solute DNA and diffusion-suppressing DNA that has been anchored to a polymer matrix is modulated by the concentration of the third DNA molecule called the competitor by a mechanism called toehold exchange. Experimental results show that the sequence-specific modulation of the diffusion coefficient is successfully achieved. The diffusion coefficient can be modulated up to sixfold by changing the concentration of the competitor. The specificity of the modulation is also verified under the coexistence of a set of DNA with noninteracting base sequences. With this mechanism, we are able to control the diffusion coefficient of individual DNA species by the concentration of another DNA species. This methodology introduces a programmability to a DNA-based reaction-diffusion system.

Stefan-Maxwell Relations and Heat Flux with Anisotropic Transport Coefficients for Ionized Gases in a Magnetic Field with Application to the Problem of Ambipolar Diffusion

NASA Astrophysics Data System (ADS)

Kolesnichenko, A. V.; Marov, M. Ya.

2018-01-01

The defining relations for the thermodynamic diffusion and heat fluxes in a multicomponent, partially ionized gas mixture in an external electromagnetic field have been obtained by the methods of the kinetic theory. Generalized Stefan-Maxwell relations and algebraic equations for anisotropic transport coefficients (the multicomponent diffusion, thermal diffusion, electric and thermoelectric conductivity coefficients as well as the thermal diffusion ratios) associated with diffusion-thermal processes have been derived. The defining second-order equations are derived by the Chapman-Enskog procedure using Sonine polynomial expansions. The modified Stefan-Maxwell relations are used for the description of ambipolar diffusion in the Earth's ionospheric plasma (in the F region) composed of electrons, ions of many species, and neutral particles in a strong electromagnetic field.

Cross diffusion effect on MHD mixed convection flow of nonlinear radiative heat and mass transfer of Casson fluid over a vertical plate

NASA Astrophysics Data System (ADS)

Ganesh Kumar, K.; Archana, M.; Gireesha, B. J.; Krishanamurthy, M. R.; Rudraswamy, N. G.

2018-03-01

A study on magnetohydrodynamic mixed convection flow of Casson fluid over a vertical plate has been modelled in the presence of Cross diffusion effect and nonlinear thermal radiation. The governing partial differential equations are remodelled into ordinary differential equations by using similarity transformation. The accompanied differential equations are resolved numerically by using Runge-Kutta-Fehlberg forth-fifth order along with shooting method (RKF45 Method). The results of various physical parameters on velocity and temperature profiles are given diagrammatically. The numerical values of the local skin friction coefficient, local Nusselt number and local Sherwood number also are shown in a tabular form. It is found that, effect of Dufour and Soret parameter increases the temperature and concentration component correspondingly.

Accelerating activity coefficient calculations using multicore platforms, and profiling the energy use resulting from such calculations.

NASA Astrophysics Data System (ADS)

Topping, David; Alibay, Irfan; Bane, Michael

2017-04-01

To predict the evolving concentration, chemical composition and ability of aerosol particles to act as cloud droplets, we rely on numerical modeling. Mechanistic models attempt to account for the movement of compounds between the gaseous and condensed phases at a molecular level. This 'bottom up' approach is designed to increase our fundamental understanding. However, such models rely on predicting the properties of molecules and subsequent mixtures. For partitioning between the gaseous and condensed phases this includes: saturation vapour pressures; Henrys law coefficients; activity coefficients; diffusion coefficients and reaction rates. Current gas phase chemical mechanisms predict the existence of potentially millions of individual species. Within a dynamic ensemble model, this can often be used as justification for neglecting computationally expensive process descriptions. Indeed, on whether we can quantify the true sensitivity to uncertainties in molecular properties, even at the single aerosol particle level it has been impossible to embed fully coupled representations of process level knowledge with all possible compounds, typically relying on heavily parameterised descriptions. Relying on emerging numerical frameworks, and designed for the changing landscape of high-performance computing (HPC), in this study we focus specifically on the ability to capture activity coefficients in liquid solutions using the UNIFAC method. Activity coefficients are often neglected with the largely untested hypothesis that they are simply too computationally expensive to include in dynamic frameworks. We present results demonstrating increased computational efficiency for a range of typical scenarios, including a profiling of the energy use resulting from reliance on such computations. As the landscape of HPC changes, the latter aspect is important to consider in future applications.

Dynamics of the DNA repair proteins WRN and BLM in the nucleoplasm and nucleoli.

PubMed

Bendtsen, Kristian Moss; Jensen, Martin Borch; May, Alfred; Rasmussen, Lene Juel; Trusina, Ala; Bohr, Vilhelm A; Jensen, Mogens H

2014-11-01

We have investigated the mobility of two EGFP-tagged DNA repair proteins, WRN and BLM. In particular, we focused on the dynamics in two locations, the nucleoli and the nucleoplasm. We found that both WRN and BLM use a "DNA-scanning" mechanism, with rapid binding-unbinding to DNA resulting in effective diffusion. In the nucleoplasm WRN and BLM have effective diffusion coefficients of 1.62 and 1.34 μm(2)/s, respectively. Likewise, the dynamics in the nucleoli are also best described by effective diffusion, but with diffusion coefficients a factor of ten lower than in the nucleoplasm. From this large reduction in diffusion coefficient we were able to classify WRN and BLM as DNA damage scanners. In addition to WRN and BLM we also classified other DNA damage proteins and found they all fall into one of two categories. Either they are scanners, similar to WRN and BLM, with very low diffusion coefficients, suggesting a scanning mechanism, or they are almost freely diffusing, suggesting that they interact with DNA only after initiation of a DNA damage response.

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

New method and installation for rapid determination of radon diffusion coefficient in various materials.

PubMed

Tsapalov, Andrey; Gulabyants, Loren; Livshits, Mihail; Kovler, Konstantin

2014-04-01

The mathematical apparatus and the experimental installation for the rapid determination of radon diffusion coefficient in various materials are developed. The single test lasts not longer than 18 h and allows testing numerous materials, such as gaseous and liquid media, as well as soil, concrete and radon-proof membranes, in which diffusion coefficient of radon may vary in an extremely wide range, from 1·10(-12) to 5·10(-5) m(2)/s. The uncertainty of radon diffusion coefficient estimation depends on the permeability of the sample and varies from about 5% (for the most permeable materials) to 40% (for less permeable materials, such as radon-proof membranes). Copyright © 2014. Published by Elsevier Ltd.

Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis.

PubMed

Forrey, Christopher; Saylor, David M; Silverstein, Joshua S; Douglas, Jack F; Davis, Eric M; Elabd, Yossef A

2014-10-14

Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range of public health concerns related to unintended leaching from or uptake into implantable medical devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents a formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used to accurately predict the diffusion coefficients, D, of a handful of gases in various polymers, this success has not been extended to molecules larger than gases, e.g., condensable vapours, liquids, and drugs. We present atomistic molecular dynamics simulation predictions of diffusion in a model drug eluting system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. We find that, for simulations of insufficient duration, sub-diffusive dynamics can lead to dramatic over-prediction of D. We present useful metrics for monitoring the extent of sub-diffusive dynamics and explore how these metrics correlate to error in D. We also identify a relationship between diffusion and fast dynamics in our system, which may serve as a means to more rapidly predict diffusion in slowly diffusing systems. Our work provides important precedent and essential insights for utilizing atomistic molecular dynamics simulations to predict diffusion coefficients of small to medium sized molecules in condensed soft matter systems.

Measurement of the Diffusion Coefficient of Water in RP-3 and RP-5 Jet Fuels Using Digital Holography Interferometry

NASA Astrophysics Data System (ADS)

Li, Chaoyue; Feng, Shiyu; Shao, Lei; Pan, Jun; Liu, Weihua

2018-04-01

The diffusion coefficient of water in jet fuel was measured employing double-exposure digital holographic interferometry to clarify the diffusion process and make the aircraft fuel system safe. The experimental method and apparatus are introduced in detail, and the digital image processing program is coded in MATLAB according to the theory of the Fourier transform. At temperatures ranging from 278.15 K to 333.15 K in intervals of 5 K, the diffusion coefficient of water in RP-3 and RP-5 jet fuels ranges from 2.6967 × 10 -10 m2·s-1 to 8.7332 × 10 -10 m2·s-1 and from 2.3517 × 10 -10 m2·s-1 to 8.0099 × 10-10 m2·s-1, respectively. The relationship between the measured diffusion coefficient and temperature can be well fitted by the Arrhenius law. The diffusion coefficient of water in RP-3 jet fuel is higher than that of water in RP-5 jet fuel at the same temperature. Furthermore, the viscosities of the two jet fuels were measured and found to be expressible in the form of the Arrhenius equation. The relationship among the diffusion coefficient, viscosity and temperature is analyzed according to the classic prediction model, namely the Stokes-Einstein correlation, and this correlation is further revised via experimental data to obtain a more accurate predication result.

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid.

PubMed

Kikugawa, Gota; Ando, Shotaro; Suzuki, Jo; Naruke, Yoichi; Nakano, Takeo; Ohara, Taku

2015-01-14

In the present study, molecular dynamics (MD) simulations on the monatomic Lennard-Jones liquid in a periodic boundary system were performed in order to elucidate the effect of the computational domain size and shape on the self-diffusion coefficient measured by the system. So far, the system size dependence in cubic computational domains has been intensively investigated and these studies showed that the diffusion coefficient depends linearly on the inverse of the system size, which is theoretically predicted based on the hydrodynamic interaction. We examined the system size effect not only in the cubic cell systems but also in rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept constant. As a result, the diffusion coefficient in the direction perpendicular to the long side of the rectangular cell significantly increases more or less linearly with the side length. On the other hand, the diffusion coefficient in the direction along the long side is almost constant or slightly decreases. Consequently, anisotropy of the diffusion coefficient emerges in a rectangular cell with periodic boundary conditions even in a bulk liquid simulation. This unexpected result is of critical importance because rectangular fluid systems confined in nanospace, which are present in realistic nanoscale technologies, have been widely studied in recent MD simulations. In order to elucidate the underlying mechanism for this serious system shape effect on the diffusion property, the correlation structures of particle velocities were examined.

Molecular-dynamics simulation of mutual diffusion in nonideal liquid mixtures

NASA Astrophysics Data System (ADS)

Rowley, R. L.; Stoker, J. M.; Giles, N. F.

1991-05-01

The mutual-diffusion coefficients, D 12, of n-hexane, n-heptane, and n-octane in chloroform were modeled using equilibrium molecular-dynamics (MD) simulations of simple Lennard-Jones (LJ) fluids. Pure-component LJ parameters were obtained by comparison of simulations to experimental self-diffusion coefficients. While values of “effective” LJ parameters are not expected to simulate accurately diverse thermophysical properties over a wide range of conditions, it was recently shown that effective parameters obtained from pure self-diffusion coefficients can accurately model mutual diffusion in ideal, liquid mixtures. In this work, similar simulations are used to model diffusion in nonideal mixtures. The same combining rules used in the previous study for the cross-interaction parameters were found to be adequate to represent the composition dependence of D 12. The effect of alkane chain length on D 12 is also correctly predicted by the simulations. A commonly used assumption in empirical correlations of D 12, that its kinetic portion is a simple, compositional average of the intradiffusion coefficients, is inconsistent with the simulation results. In fact, the value of the kinetic portion of D 12 was often outside the range of values bracketed by the two intradiffusion coefficients for the nonideal system modeled here.

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

PubMed

Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

2017-09-14

The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

Fluorescence correlation spectroscopy experiments to quantify free diffusion coefficients in reaction-diffusion systems: The case of Ca2 + and its dyes

NASA Astrophysics Data System (ADS)

Sigaut, Lorena; Villarruel, Cecilia; Ponce, María Laura; Ponce Dawson, Silvina

2017-06-01

Many cell signaling pathways involve the diffusion of messengers that bind and unbind to and from intracellular components. Quantifying their net transport rate under different conditions then requires having separate estimates of their free diffusion coefficient and binding or unbinding rates. In this paper, we show how performing sets of fluorescence correlation spectroscopy (FCS) experiments under different conditions, it is possible to quantify free diffusion coefficients and on and off rates of reaction-diffusion systems. We develop the theory and present a practical implementation for the case of the universal second messenger, calcium (Ca2 +) and single-wavelength dyes that increase their fluorescence upon Ca2 + binding. We validate the approach with experiments performed in aqueous solutions containing Ca2 + and Fluo4 dextran (both in its high and low affinity versions). Performing FCS experiments with tetramethylrhodamine-dextran in Xenopus laevis oocytes, we infer the corresponding free diffusion coefficients in the cytosol of these cells. Our approach can be extended to other physiologically relevant reaction-diffusion systems to quantify biophysical parameters that determine the dynamics of various variables of interest.

Transport diffusion in deformed carbon nanotubes

NASA Astrophysics Data System (ADS)

Feng, Jiamei; Chen, Peirong; Zheng, Dongqin; Zhong, Weirong

2018-03-01

Using non-equilibrium molecular dynamics and Monte Carlo methods, we have studied the transport diffusion of gas in deformed carbon nanotubes. Perfect carbon nanotube and various deformed carbon nanotubes are modeled as transport channels. It is found that the transport diffusion coefficient of gas does not change in twisted carbon nanotubes, but changes in XY-distortion, Z-distortion and local defect carbon nanotubes comparing with that of the perfect carbon nanotube. Furthermore, the change of transport diffusion coefficient is found to be associated with the deformation factor. The relationship between transport diffusion coefficient and temperature is also discussed in this paper. Our results may contribute to understanding the mechanism of molecular transport in nano-channel.

Tribological and microstructural characteristics of ion-nitrided steels

NASA Technical Reports Server (NTRS)

Spalvins, T.

1983-01-01

Three steels AISI 4140, AISI 4340 and AISI 304 stainless steel were ion nitrided in a plasma consisting of a 75:25 mixture of H2:N2, sometimes with a trace of CH4. Their surface topography was characterized by SEM and two distinct compound phases were identified: the gamma and the epsilon. The core-case hardness profiles were also established. The low Cr alloy steels have an extended diffusion zone in contrast to the 304 stainless steels which have a sharp interface. The depth of ion-nitriding is increased as the Cr content is decreased. Friction tests reveal that the gamma surface phase has a lower coefficient of friction than the epsilon phase. The lowest coefficient of friction is achieved when both the rider and the specimen surface are ion nitrided.

Advective and diapycnal diffusive oceanic flux in Tenerife - La Gomera Channel

NASA Astrophysics Data System (ADS)

Marrero-Díaz, A.; Rodriguez-Santana, A.; Hernández-Arencibia, M.; Machín, F.; García-Weil, L.

2012-04-01

During the year 2008, using the commercial passenger ship Volcán de Tauce of the Naviera Armas company several months, it was possible to obtain vertical profiles of temperature from expandable bathythermograph probes in eight stations across the Tenerife - La Gomera channel. With these data of temperature we have been estimated vertical sections of potential density and geostrophic transport with high spatial and temporal resolution (5 nm between stations, and one- two months between cruises). The seasonal variability obtained for the geostrophic transport in this channel shows important differences with others Canary Islands channels. From potential density and geostrophic velocity data we estimated the vertical diffusion coefficients and diapycnal diffusive fluxes, using a parameterization that depends of Richardson gradient number. In the center of the channel and close to La Gomera Island, we found higher values for these diffusive fluxes. Convergence and divergence of these fluxes requires further study so that we can draw conclusions about its impact on the distribution of nutrients in the study area and its impact in marine ecosystems. This work is being used in research projects TRAMIC and PROMECA.

The surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. (I). General expression

NASA Astrophysics Data System (ADS)

M. C. Sagis, Leonard

2001-03-01

In this paper, we develop a theory for the calculation of the surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. The theory is valid for systems in hydrodynamic equilibrium, with zero mass-averaged velocities in the bulk and interfacial regions. We restrict our attention to systems with isotropic bulk phases, and an interfacial region that is isotropic in the plane parallel to the dividing surface. The dividing surface is assumed to be a simple interface, without memory effects or yield stresses. We derive an expression for the surface diffusion coefficient in terms of two parameters of the interfacial region: the coefficient for plane-parallel diffusion D (AB)aa(ξ) , and the driving force d(B)I||(ξ) . This driving force is the parallel component of the driving force for diffusion in the interfacial region. We derive an expression for this driving force using the entropy balance.

Correlation Between the Field Line and Particle Diffusion Coefficients in the Stochastic Fields of a Tokamak

NASA Astrophysics Data System (ADS)

Calvin, Mark; Punjabi, Alkesh

1996-11-01

We use the method of quasi-magnetic surfaces to calculate the correlation between the field line and particle diffusion coefficients. The magnetic topology of a tokamak is perturbed by a spectrum of neighboring resonant resistive modes. The Hamiltonian equations of motion for the field line are integrated numerically. Poincare plots of the quasi-magnetic surfaces are generated initially and after the field line has traversed a considerable distance. From the areas of the quasi-magnetic surfaces and the field line distance, we estimate the field line diffusion coefficient. We start plasma particles on the initial quasi-surface, and calculate the particle diffusion coefficient from our Monte Carlo method (Punjabi A., Boozer A., Lam M., Kim H. and Burke K., J. Plasma Phys.), 44, 405 (1990). We then estimate the correlation between the particle and field diffusion as the strength of the resistive modes is varied.

Radiogenic helium in shallow groundwater within a clay till, southwestern Ontario

USGS Publications Warehouse

Sheldon, Amy L.; Solomon, D. Kip; Poreda, Robert J.; Hunt, Andrew

2003-01-01

Profiles of 4He in pore water were measured in clay aquitards in SW Ontario. The 4He distributions are consistent with groundwater velocities that are <6 mm yr−1, and thus diffusion is the dominant transport mechanism for 4He. Modeling indicates that the effective diffusion coefficient for 4He is 6.3 ± 1.6 × 10−6 cm2 s−1. Furthermore, the profiles are consistent with the internal release of 4He from aquitard sediments at a rate of 0.03–0.13 μcc(STP) kg−1 yr−1. These rates are also consistent with laboratory release experiments and, on average, are 600 times greater than the production of 4He from U/Th decay. Modeling and the ratio of 21Ne to 4He within the sediments indicate that although the aquitards were deposited about 13 kA BP, the sediments released >70% of initial 4He for 50 to 60 kA prior to incorporation into the till.

Dislocations Accelerate Oxygen Ion Diffusion in La 0.8Sr 0.2MnO 3 Epitaxial Thin Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Navickas, Edvinas; Chen, Yan; Lu, Qiyang

Revealing whether dislocations accelerate oxygen ion transport is important for providing abilities in tuning the ionic conductivity of ceramic materials. In this study, we report how dislocations affect oxygen ion diffusion in Sr-doped LaMnO 3 (LSM), a model perovskite oxide that serves in energy conversion technologies. LSM epitaxial thin films with thicknesses ranging from 10 nm to more than 100 nm were prepared by pulsed laser deposition on single-crystal LaAlO 3 and SrTiO 3 substrates. The lattice mismatch between the film and substrates induces compressive or tensile in-plane strain in the LSM layers. This lattice strain is partially reduced bymore » dislocations, especially in the LSM films on LaAlO 3. Oxygen isotope exchange measured by secondary ion mass spectrometry revealed the existence of at least two very different diffusion coefficients in the LSM films on LaAlO 3. In conclusion, the diffusion profiles can be quantitatively explained by the existence of fast oxygen ion diffusion along threading dislocations that is faster by up to 3 orders of magnitude compared to that in LSM bulk.« less

Dislocations Accelerate Oxygen Ion Diffusion in La0.8Sr0.2MnO3 Epitaxial Thin Films

PubMed Central

2017-01-01

Revealing whether dislocations accelerate oxygen ion transport is important for providing abilities in tuning the ionic conductivity of ceramic materials. In this study, we report how dislocations affect oxygen ion diffusion in Sr-doped LaMnO3 (LSM), a model perovskite oxide that serves in energy conversion technologies. LSM epitaxial thin films with thicknesses ranging from 10 nm to more than 100 nm were prepared by pulsed laser deposition on single-crystal LaAlO3 and SrTiO3 substrates. The lattice mismatch between the film and substrates induces compressive or tensile in-plane strain in the LSM layers. This lattice strain is partially reduced by dislocations, especially in the LSM films on LaAlO3. Oxygen isotope exchange measured by secondary ion mass spectrometry revealed the existence of at least two very different diffusion coefficients in the LSM films on LaAlO3. The diffusion profiles can be quantitatively explained by the existence of fast oxygen ion diffusion along threading dislocations that is faster by up to 3 orders of magnitude compared to that in LSM bulk. PMID:28981249

Simulation of thermally induced processes of diffusion and phase formation in layered binary metallic systems

NASA Astrophysics Data System (ADS)

Rusakov, V. S.; Sukhorukov, I. A.; Zhankadamova, A. M.; Kadyrzhanov, K. K.

2010-05-01

Results of the simulation of thermally induced processes of diffusion and phase formation in model and experimentally investigated layered binary metallic systems are presented. The physical model is based on the Darken phenomenological theory and on the mechanism of interdiffusion of components along the continuous diffusion channels of phases in the two-phase regions of the system. The simulation of processes in the model systems showed that the thermally stabilized concentration profiles in two-layer binary metallic systems are virtually independent of the partial diffusion coefficients; for the systems with the average concentration of components that is the same over the sample depth, the time of the thermal stabilization of the structural and phase state inhomogeneous over the depth grows according to a power law with increasing thickness of the system in such a manner that the thicknesses of the surface layers grow, while the thickness of the intermediate layer approaches a constant value. The results of the simulation of the processes of diffusion and phase formation in experimentally investigated layered binary systems Fe-Ti and Cu-Be upon sequential isothermal and isochronous annealings agree well with the experimental data.

Dislocations Accelerate Oxygen Ion Diffusion in La 0.8Sr 0.2MnO 3 Epitaxial Thin Films

DOE PAGES

Navickas, Edvinas; Chen, Yan; Lu, Qiyang; ...

2017-10-05

Revealing whether dislocations accelerate oxygen ion transport is important for providing abilities in tuning the ionic conductivity of ceramic materials. In this study, we report how dislocations affect oxygen ion diffusion in Sr-doped LaMnO 3 (LSM), a model perovskite oxide that serves in energy conversion technologies. LSM epitaxial thin films with thicknesses ranging from 10 nm to more than 100 nm were prepared by pulsed laser deposition on single-crystal LaAlO 3 and SrTiO 3 substrates. The lattice mismatch between the film and substrates induces compressive or tensile in-plane strain in the LSM layers. This lattice strain is partially reduced bymore » dislocations, especially in the LSM films on LaAlO 3. Oxygen isotope exchange measured by secondary ion mass spectrometry revealed the existence of at least two very different diffusion coefficients in the LSM films on LaAlO 3. In conclusion, the diffusion profiles can be quantitatively explained by the existence of fast oxygen ion diffusion along threading dislocations that is faster by up to 3 orders of magnitude compared to that in LSM bulk.« less

Molecular Diffusion Coefficients: Experimental Determination and Demonstration.

ERIC Educational Resources Information Center

Fate, Gwendolyn; Lynn, David G.

1990-01-01

Presented are laboratory methods which allow the demonstration and determination of the diffusion coefficients of compounds ranging in size from water to small proteins. Included are the procedures involving the use of a spectrometer, UV cell, triterated agar, and oxygen diffusion. Results including quantification are described. (CW)

Including scattering within the room acoustics diffusion model: An analytical approach.

PubMed

Foy, Cédric; Picaut, Judicaël; Valeau, Vincent

2016-10-01

Over the last 20 years, a statistical acoustic model has been developed to predict the reverberant sound field in buildings. This model is based on the assumption that the propagation of the reverberant sound field follows a transport process and, as an approximation, a diffusion process that can be easily solved numerically. This model, initially designed and validated for rooms with purely diffuse reflections, is extended in the present study to mixed reflections, with a proportion of specular and diffuse reflections defined by a scattering coefficient. The proposed mathematical developments lead to an analytical expression of the diffusion constant that is a function of the scattering coefficient, but also on the absorption coefficient of the walls. The results obtained with this extended diffusion model are then compared with the classical diffusion model, as well as with a sound particles tracing approach considering mixed wall reflections. The comparison shows a good agreement for long rooms with uniform low absorption (α = 0.01) and uniform scattering. For a larger absorption (α = 0.1), the agreement is moderate, due to the fact that the proposed expression of the diffusion coefficient does not vary spatially. In addition, the proposed model is for now limited to uniform diffusion and should be extended in the future to more general cases.

Characterization of Hg1-xCdxTe heterostructures by thermoelectric measurements

NASA Astrophysics Data System (ADS)

Baars, J.; Brink, D.; Edwall, D. D.; Bubulac, L. O.

1993-08-01

P-on-n mercury cadmium telluride (MCT) heterostructures grown by MOCVD with As and In as n- and p-type dopants, respectively, are examined by measuring the Seebeck and Hall coefficients between 20 and 320K. The results are analyzed regarding doping and composition of the layers by least squares fitting the experimental profiles with the calculated temperature dependencies. The electron and hole densities of the layers are calculated taking into account Fermi-Dirac statistics, a nonparabolic conduction band, a parabolic valence band, a discrete acceptor level, and fully ionized donors. For the Seebeck coefficient, the relation we previously showed to be valid for p-type MCT1 is used. This relation relies on the thermoelectric effect in a temperature gradient resulting from the diffusion of nondegenerate carriers scattered by LO-phonons. It also fits the observed thermoelectric properties of n-type MCT in a wide temperature range. The doping and structural parameters determined from the thermoelectric measurements agreed very well with As and In profiles obtained from secondary ion mass spectroscopy measurements and the data obtained from analyses of infrared transmission measurements.

A quantitative property-property relationship for the internal diffusion coefficients of organic compounds in solid materials.

PubMed

Huang, L; Fantke, P; Ernstoff, A; Jolliet, O

2017-11-01

Indoor releases of organic chemicals encapsulated in solid materials are major contributors to human exposures and are directly related to the internal diffusion coefficient in solid materials. Existing correlations to estimate the diffusion coefficient are only valid for a limited number of chemical-material combinations. This paper develops and evaluates a quantitative property-property relationship (QPPR) to predict diffusion coefficients for a wide range of organic chemicals and materials. We first compiled a training dataset of 1103 measured diffusion coefficients for 158 chemicals in 32 consolidated material types. Following a detailed analysis of the temperature influence, we developed a multiple linear regression model to predict diffusion coefficients as a function of chemical molecular weight (MW), temperature, and material type (adjusted R 2 of .93). The internal validations showed the model to be robust, stable and not a result of chance correlation. The external validation against two separate prediction datasets demonstrated the model has good predicting ability within its applicability domain (Rext2>.8), namely MW between 30 and 1178 g/mol and temperature between 4 and 180°C. By covering a much wider range of organic chemicals and materials, this QPPR facilitates high-throughput estimates of human exposures for chemicals encapsulated in solid materials. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Interpretation of diffusion coefficients in nanostructured materials from random walk numerical simulation.

PubMed

Anta, Juan A; Mora-Seró, Iván; Dittrich, Thomas; Bisquert, Juan

2008-08-14

We make use of the numerical simulation random walk (RWNS) method to compute the "jump" diffusion coefficient of electrons in nanostructured materials via mean-square displacement. First, a summary of analytical results is given that relates the diffusion coefficient obtained from RWNS to those in the multiple-trapping (MT) and hopping models. Simulations are performed in a three-dimensional lattice of trap sites with energies distributed according to an exponential distribution and with a step-function distribution centered at the Fermi level. It is observed that once the stationary state is reached, the ensemble of particles follow Fermi-Dirac statistics with a well-defined Fermi level. In this stationary situation the diffusion coefficient obeys the theoretical predictions so that RWNS effectively reproduces the MT model. Mobilities can be also computed when an electrical bias is applied and they are observed to comply with the Einstein relation when compared with steady-state diffusion coefficients. The evolution of the system towards the stationary situation is also studied. When the diffusion coefficients are monitored along simulation time a transition from anomalous to trap-limited transport is observed. The nature of this transition is discussed in terms of the evolution of electron distribution and the Fermi level. All these results will facilitate the use of RW simulation and related methods to interpret steady-state as well as transient experimental techniques.

COSIM: A Finite-Difference Computer Model to Predict Ternary Concentration Profiles Associated With Oxidation and Interdiffusion of Overlay-Coated Substrates

NASA Technical Reports Server (NTRS)

Nesbitt, James A.

2001-01-01

A finite-difference computer program (COSIM) has been written which models the one-dimensional, diffusional transport associated with high-temperature oxidation and interdiffusion of overlay-coated substrates. The program predicts concentration profiles for up to three elements in the coating and substrate after various oxidation exposures. Surface recession due to solute loss is also predicted. Ternary cross terms and concentration-dependent diffusion coefficients are taken into account. The program also incorporates a previously-developed oxide growth and spalling model to simulate either isothermal or cyclic oxidation exposures. In addition to predicting concentration profiles after various oxidation exposures, the program can also be used to predict coating life based on a concentration dependent failure criterion (e.g., surface solute content drops to 2%). The computer code is written in FORTRAN and employs numerous subroutines to make the program flexible and easily modifiable to other coating oxidation problems.

Recent Line-Shape and Doppler Thermometry Studies Involving Transitions in the ν1 +ν3 Band of Acetylene

NASA Astrophysics Data System (ADS)

Hashemi, Robab; Rozario, Hoimonti; Povey, Chad; Garber, Jolene; Derksen, Mark; Predoi-Cross, Adriana

2014-06-01

The line positions for transitions in the ν1 +ν3 band are often used as a frequency standard by the telecom industry and also needed for planetary atmospheric studies. Four relevant studies have been recently carried out in our group and will be discussed briefly below. (1) N2-broadened line widths and N2-pressure induced line shifts have been measured for transitions in the ν1 +ν3 band of acetylene at seven temperatures in the range 213333K to obtain the temperature dependences of broadening and shift coefficients. The Voigt and hard-collision line profile models were used to retrieve the line parameters. This study has been published in Molecular Physics, 110 Issue 21/22 (2012) 2645-2663. (2) Six nitrogen perturbed transitions of acetylene within the ν1 +ν3 absorption band have been recorded using a 3-channel diode laser spectrometer. We have examined C2H2 spectra using a hard collision (Rautian) profile over a range of five temperatures (213 K-333 K). From these fits we have obtained the N2-broadening and narrowing coefficients of C2H2 and examined their temperature dependence. The experimentally measured narrowing coefficients have been used to estimate the nitrogen diffusion coefficients. The broadening coefficients and corresponding temperature dependence exponents have also been compared to that of calculations completed using a classical impact approach on an ab initio potential energy surface. We have observed a good agreement between our theoretical and experimental results. This study was published in Canadian Journal of Physics 91(11) 896-905 (2013). (3) An extension of the previous study was to analyze the room temperature for the same six transitions using the Voigt, Rautian, Galatry, RautianGalatry and Correlated Rautian profiles. For the entire pressure range, we have tested the applicability of these line-shape models. Except for Voigt profile, Dicke narrowing effect has been considered in all mentioned line-shape models. The experimental results for the narrowing parameters have been compared with calculated values based on the theory of diffusion. This study is in press in press in the Journal of Quantitative Spectroscopy and Radiative Transfer. (4) In this paper we present accurate measurements of the fundamental Boltzmann constant based on a lineshape analysis of acetylene spectra in the ν1 +ν3 band recorded using a tunable diode laser. Experimental spectra recorded at low pressures have been analyzed using both the Voigt model and the Speed Dependent Voigt model that takes into account the molecular speed dependence effects. These line-shape models reproduces the experimental data with high accuracy and allow us to determine precise line-shape parameters for the transitions used, the Doppler-width and then determined the Boltzmann constant, kB. This study has been submitted for publication in the Journal of Chemical Physics. 1 1 Research described in this work was funded by NSERC, Canada.

Computer Aided Design of Integrated Circuit Fabrication Processes for VLSI Devices

DTIC Science & Technology

1980-01-01

diffusion coefficient and surface conc,,tration of the chlorine as well as any field present; X is related to the ratio ol the diffusion coefficient to...with polysilicon gat(. .ed contacts, the interaction of oxidation, segregation and diffusion in all regions of the simulation space is a critical

Impurity confinement and transport in high confinement regimes without edge localized modes on DIII-D [Impurity confinement and transport in high confinement regimes without ELMs on DIII-D

DOE PAGES

Grierson, Brian A.; Burrell, Keith H.; Nazikian, Raffi M.; ...

2015-04-17

Here, impurity transport in the DIII-D tokamak is investigated in stationary high confinement (H-mode) regimes without edge localized modes (ELMs). In plasmas maintained by resonant magnetic perturbation (RMP) ELM-suppression and QH-mode the confinement time of fluorine (Z=9) is equivalent to that in ELMing discharges with 40 Hz ELMs. For selected discharges with impurity injection the impurity particle confinement time compared to the energy confinement time is in the range of τ p/τ e ≈ 2 $-$ 3. In QH-mode operation the impurity confinement time is shown to be smaller for intense, coherent magnetic and density fluctuations of the edge harmonicmore » oscillation than weaker fluctuations. Transport coefficients are derived from the time evolution of the impurity density profile and compared to neoclassical and turbulent transport models NEO and TGLF. Neoclassical transport of fluorine is found to be small compared to the experimental values. In the ELMing and RMP ELM-suppressed plasma the impurity transport is affected by the presence of tearing modes. For radii larger than the mode radius the TGLF diffusion coefficient is smaller than the experimental value by a factor of 2-3, while the convective velocity is within error estimates. Low levels of diffusion are observed for radii smaller than the tearing mode radius. In the QH-mode plasma investigated, the TGLF diffusion coefficient higher inside of ρ = 0.4 and lower outside of 0.4 than the experiment, and the TGLF convective velocity is more negative by a factor of approximately 1.7.« less

Diffusion and phase transformation behavior in poly-synthetically-twinned (PST) titanium-aluminum/titanium diffusion couple

NASA Astrophysics Data System (ADS)

Pan, Ling

Motivated by the great potential applications of gamma titanium aluminide based alloys and the important effect of diffusion on the properties of gamma-TiAl/alpha2-Ti3Al two-phase lamellar structure, we conduct this thesis research to explore the microstructural evolution and interdiffusion behavior, and their correlations in multi-phase solid state diffusion couples made up of pure titanium and polysynthetically-twinned (PST) Ti-49.3 at.% Al "single" crystal, in the temperature range of 973--1173 K. The diffusion couples are prepared by high vacuum hot-pressing, with the diffusion direction parallel to the lamellar planes. Scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM) are employed to observe the microstructure at various interfaces/interphases. A reaction zone (RZ) of polycrystalline alpha 2-Ti3Al phase forms along the PST Ti-Al/Ti bonding interface having a wavy interface with the PST crystal and exhibits deeper penetration in alpha2 lamellae, consisting of many fine alpha2 and secondary gamma laths, than in primary gamma lamellae. Direct measurement of the RZ thickness on SEM back-scattered electron images reveals a parabolic growth of the RZ, indicating a macroscopically diffusion-controlled growth. Concentration profiles from Ti, through the RZ, into the alpha2 lamellae of the PST crystal are measured by quantitative energy-dispersive x-ray spectroscopy (EDS) in a scanning transmission electron microscope (STEM). A plateau of composition adjacent to the RZ/(mixed alpha2 lath in PST) interface forms in the deeply penetrated RZ grains, implying a diffusion barrier crossing the interface and some extent of interface control in the RZ grain growth. The interdiffusion coefficient is evaluated both independent of composition and as a function of composition. No significant concentration dependence of the interdiffusion coefficients is observed using Boltzmann-Matano analysis. The temperature dependence of the interdiffusion coefficients obeys the Arrhenius relationship with a pre-exponential factor of D 0 = (7.56 +/- 7.14) x 10-5 m2/s and an activation enthalpy of Q = 255.6+8.9-8.3 kJ/mol = (2.65 +/- 0.09) eV/atom. The initial nucleation stage of the RZ grains plays an important role in the later microstructural evolution as does the local mass balance. The interfacial energy and the strain energy in the deeply penetrated RZ grains are possible reasons for the plateau.

Microscopic Interpretation and Generalization of the Bloch-Torrey Equation for Diffusion Magnetic Resonance

PubMed Central

Seroussi, Inbar; Grebenkov, Denis S.; Pasternak, Ofer; Sochen, Nir

2017-01-01

In order to bridge microscopic molecular motion with macroscopic diffusion MR signal in complex structures, we propose a general stochastic model for molecular motion in a magnetic field. The Fokker-Planck equation of this model governs the probability density function describing the diffusion-magnetization propagator. From the propagator we derive a generalized version of the Bloch-Torrey equation and the relation to the random phase approach. This derivation does not require assumptions such as a spatially constant diffusion coefficient, or ad-hoc selection of a propagator. In particular, the boundary conditions that implicitly incorporate the microstructure into the diffusion MR signal can now be included explicitly through a spatially varying diffusion coefficient. While our generalization is reduced to the conventional Bloch-Torrey equation for piecewise constant diffusion coefficients, it also predicts scenarios in which an additional term to the equation is required to fully describe the MR signal. PMID:28242566

Secondary Ion Mass Spectrometry for Mg Tracer Diffusion: Issues and Solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tuggle, Jay; Giordani, Andrew; Kulkarni, Nagraj S

2014-01-01

A Secondary Ion Mass Spectrometry (SIMS) method has been developed to measure stable Mg isotope tracer diffusion. This SIMS method was then used to calculate Mg self- diffusivities and the data was verified against historical data measured using radio tracers. The SIMS method has been validated as a reliable alternative to the radio-tracer technique for the measurement of Mg self-diffusion coefficients and can be used as a routine method for determining diffusion coefficients.

Diffuse reflectance relations based on diffusion dipole theory for large absorption and reduced scattering

NASA Astrophysics Data System (ADS)

Bremmer, Rolf H.; van Gemert, Martin J. C.; Faber, Dirk J.; van Leeuwen, Ton G.; Aalders, Maurice C. G.

2013-08-01

Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20 m at reduced scattering coefficients of 1 and 11.5 mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys. 19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime scenes.

Investigating Whistler Mode Wave Diffusion Coefficients at Mars

NASA Astrophysics Data System (ADS)

Shane, A. D.; Liemohn, M. W.; Xu, S.; Florie, C.

2017-12-01

Observations of electron pitch angle distributions have suggested collisions are not the only pitch angle scattering process occurring in the Martian ionosphere. This unknown scattering process is causing high energy electrons (>100 eV) to become isotropized. Whistler mode waves are one pitch angle scattering mechanism known to preferentially scatter high energy electrons in certain plasma regimes. The distribution of whistler mode wave diffusion coefficients are dependent on the background magnetic field strength and thermal electron density, as well as the frequency and wave normal angle of the wave. We have solved for the whistler mode wave diffusion coefficients using the quasi-linear diffusion equations and have integrated them into a superthermal electron transport (STET) model. Preliminary runs have produced results that qualitatively match the observed electron pitch angle distributions at Mars. We performed parametric sweeps over magnetic field, thermal electron density, wave frequency, and wave normal angle to understand the relationship between the plasma parameters and the diffusion coefficient distributions, but also to investigate what regimes whistler mode waves scatter only high energy electrons. Increasing the magnetic field strength and lowering the thermal electron density shifts the distribution of diffusion coefficients toward higher energies and lower pitch angles. We have created an algorithm to identify Mars Atmosphere Volatile and EvolutioN (MAVEN) observations of high energy isotropic pitch angle distributions in the Martian ionosphere. We are able to map these distributions at Mars, and compare the conditions under which these are observed at Mars with the results of our parametric sweeps. Lastly, we will also look at each term in the kinetic diffusion equation to determine if the energy and mixed diffusion coefficients are important enough to incorporate into STET as well.

Toward Precision and Reproducibility of Diffusion Tensor Imaging: A Multicenter Diffusion Phantom and Traveling Volunteer Study.

PubMed

Palacios, E M; Martin, A J; Boss, M A; Ezekiel, F; Chang, Y S; Yuh, E L; Vassar, M J; Schnyer, D M; MacDonald, C L; Crawford, K L; Irimia, A; Toga, A W; Mukherjee, P

2017-03-01

Precision medicine is an approach to disease diagnosis, treatment, and prevention that relies on quantitative biomarkers that minimize the variability of individual patient measurements. The aim of this study was to assess the intersite variability after harmonization of a high-angular-resolution 3T diffusion tensor imaging protocol across 13 scanners at the 11 academic medical centers participating in the Transforming Research and Clinical Knowledge in Traumatic Brain Injury multisite study. Diffusion MR imaging was acquired from a novel isotropic diffusion phantom developed at the National Institute of Standards and Technology and from the brain of a traveling volunteer on thirteen 3T MR imaging scanners representing 3 major vendors (GE Healthcare, Philips Healthcare, and Siemens). Means of the DTI parameters and their coefficients of variation across scanners were calculated for each DTI metric and white matter tract. For the National Institute of Standards and Technology diffusion phantom, the coefficients of variation of the apparent diffusion coefficient across the 13 scanners was <3.8% for a range of diffusivities from 0.4 to 1.1 × 10 -6 mm 2 /s. For the volunteer, the coefficients of variations across scanners of the 4 primary DTI metrics, each averaged over the entire white matter skeleton, were all <5%. In individual white matter tracts, large central pathways showed good reproducibility with the coefficients of variation consistently below 5%. However, smaller tracts showed more variability, with the coefficients of variation of some DTI metrics reaching 10%. The results suggest the feasibility of standardizing DTI across 3T scanners from different MR imaging vendors in a large-scale neuroimaging research study. © 2017 by American Journal of Neuroradiology.

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Anomalous diffusion and dynamics of fluorescence recovery after photobleaching in the random-comb model

NASA Astrophysics Data System (ADS)

Yuste, S. B.; Abad, E.; Baumgaertner, A.

2016-07-01

We address the problem of diffusion on a comb whose teeth display varying lengths. Specifically, the length ℓ of each tooth is drawn from a probability distribution displaying power law behavior at large ℓ ,P (ℓ ) ˜ℓ-(1 +α ) (α >0 ). To start with, we focus on the computation of the anomalous diffusion coefficient for the subdiffusive motion along the backbone. This quantity is subsequently used as an input to compute concentration recovery curves mimicking fluorescence recovery after photobleaching experiments in comblike geometries such as spiny dendrites. Our method is based on the mean-field description provided by the well-tested continuous time random-walk approach for the random-comb model, and the obtained analytical result for the diffusion coefficient is confirmed by numerical simulations of a random walk with finite steps in time and space along the backbone and the teeth. We subsequently incorporate retardation effects arising from binding-unbinding kinetics into our model and obtain a scaling law characterizing the corresponding change in the diffusion coefficient. Finally, we show that recovery curves obtained with the help of the analytical expression for the anomalous diffusion coefficient cannot be fitted perfectly by a model based on scaled Brownian motion, i.e., a standard diffusion equation with a time-dependent diffusion coefficient. However, differences between the exact curves and such fits are small, thereby providing justification for the practical use of models relying on scaled Brownian motion as a fitting procedure for recovery curves arising from particle diffusion in comblike systems.

Molecular dynamics simulation of three plastic additives' diffusion in polyethylene terephthalate.

PubMed

Li, Bo; Wang, Zhi-Wei; Lin, Qin-Bao; Hu, Chang-Ying

2017-06-01

Accurate diffusion coefficient data of additives in a polymer are of paramount importance for estimating the migration of the additives over time. This paper shows how this diffusion coefficient can be estimated for three plastic additives [2-(2'-hydroxy-5'-methylphenyl) (UV-P), 2,6-di-tert-butyl-4-methylphenol (BHT) and di-(2-ethylhexyl) phthalate (DEHP)] in polyethylene terephthalate (PET) using the molecular dynamics (MD) simulation method. MD simulations were performed at temperatures of 293-433 K. The diffusion coefficient was calculated through the Einstein relationship connecting the data of mean-square displacement at different times. Comparison of the diffusion coefficients simulated by the MD simulation technique, predicted by the Piringer model and experiments, showed that, except for a few samples, the MD-simulated values were in agreement with the experimental values within one order of magnitude. Furthermore, the diffusion process for additives is discussed in detail, and four factors - the interaction energy between additive molecules and PET, fractional free volume, molecular shape and size, and self-diffusion of the polymer - are proposed to illustrate the microscopic diffusion mechanism. The movement trajectories of additives in PET cell models suggested that the additive molecules oscillate slowly rather than hopping for a long time. Occasionally, when a sufficiently large hole was created adjacently, the molecule could undergo spatial motion by jumping into the free-volume hole and consequently start a continuous oscillation and hop. The results indicate that MD simulation is a useful approach for predicting the microstructure and diffusion coefficient of plastic additives, and help to estimate the migration level of additives from PET packaging.

Calibration of mass spectrometric measurements of gas phase reactions on steel surfaces

NASA Astrophysics Data System (ADS)

Falk, H.; Falk, M.; Wuttke, T.

2015-03-01

The sampling of the surface-near gas composition using a mass spectrometer (MS-Probe) is a valuable tool within a hot dip process simulator. Since reference samples with well characterized surface coverage are usually not available, steel samples can deliver quantifiable amounts of the process relevant species H2O, CO and H2 using the decarburization reaction with water vapor. Such "artificial calibration samples" (ACS) can be used for the calibration of the MS-Probe measurements. The carbon release rate, which is governed by the diffusion law, was determined by GDOES, since the diffusion coefficients of carbon in steel samples are usually not known. The measured carbon concentration profiles in the ACS after the thermal treatment confirmed the validity of the diffusion model described in this paper. The carbon bulk concentration > 100 ppm is sufficient for the use of a steel material as ACS. The experimental results reported in this paper reveal, that with the MS-Probe the LOQ of less than one monolayer of iron oxide can be achieved.

Fractal Theory and Field Cover Experiments: Implications for the Fractal Characteristics and Radon Diffusion Behavior of Soils and Rocks.

PubMed

Tan, Wanyu; Li, Yongmei; Tan, Kaixuan; Duan, Xianzhe; Liu, Dong; Liu, Zehua

2016-12-01

Radon diffusion and transport through different media is a complex process affected by many factors. In this study, the fractal theories and field covering experiments were used to study the fractal characteristics of particle size distribution (PSD) of six kinds of geotechnical materials (e.g., waste rock, sand, laterite, kaolin, mixture of sand and laterite, and mixture of waste rock and laterite) and their effects on radon diffusion. In addition, the radon diffusion coefficient and diffusion length were calculated. Moreover, new formulas for estimating diffusion coefficient and diffusion length functional of fractal dimension d of PSD were proposed. These results demonstrate the following points: (1) the fractal dimension d of the PSD can be used to characterize the property of soils and rocks in the studies of radon diffusion behavior; (2) the diffusion coefficient and diffusion length decrease with increasing fractal dimension of PSD; and (3) the effectiveness of final covers in reducing radon exhalation of uranium tailings impoundments can be evaluated on the basis of the fractal dimension of PSD of materials.

Measurement of diffusion coefficients of VOCs for building materials: review and development of a calculation procedure.

PubMed

Haghighat, F; Lee, C S; Ghaly, W S

2002-06-01

The measurement and prediction of building material emission rates have been the subject of intensive research over the past decade, resulting in the development of advanced sensory and chemical analysis measurement techniques as well as the development of analytical and numerical models. One of the important input parameters for these models is the diffusion coefficient. Several experimental techniques have been applied to estimate the diffusion coefficient. An extensive literature review of the techniques used to measure this coefficient was carried out, for building materials exposed to volatile organic compounds (VOC). This paper reviews these techniques; it also analyses the results and discusses the possible causes of difference in the reported data. It was noted that the discrepancy between the different results was mainly because of the assumptions made in and the techniques used to analyze the data. For a given technique, the results show that there can be a difference of up to 700% in the reported data. Moreover, the paper proposes what is referred to as the mass exchanger method, to calculate diffusion coefficients considering both diffusion and convection. The results obtained by this mass exchanger method were compared with those obtained by the existing method considering only diffusion. It was demonstrated that, for porous materials, the convection resistance could not be ignored when compared with the diffusion resistance.

Apparent Diffusion Coefficient and Dynamic Contrast-Enhanced Magnetic Resonance Imaging in Pancreatic Cancer: Characteristics and Correlation With Histopathologic Parameters.

PubMed

Ma, Wanling; Li, Na; Zhao, Weiwei; Ren, Jing; Wei, Mengqi; Yang, Yong; Wang, Yingmei; Fu, Xin; Zhang, Zhuoli; Larson, Andrew C; Huan, Yi

2016-01-01

To clarify diffusion and perfusion abnormalities and evaluate correlation between apparent diffusion coefficient (ADC), MR perfusion and histopathologic parameters of pancreatic cancer (PC). Eighteen patients with PC underwent diffusion-weighted imaging and dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI). Parameters of DCE-MRI and ADC of cancer and non-cancerous tissue were compared. Correlation between the rate constant that represents transfer of contrast agent from the arterial blood into the extravascular extracellular space (K, volume of the extravascular extracellular space per unit volume of tissue (Ve), and ADC of PC and histopathologic parameters were analyzed. The rate constant that represents transfer of contrast agent from the extravascular extracellular space into blood plasma, K, tissue volume fraction occupied by vascular space, and ADC of PC were significantly lower than nontumoral pancreases. Ve of PC was significantly higher than that of nontumoral pancreas. Apparent diffusion coefficient and K values of PC were negatively correlated to fibrosis content and fibroblast activation protein staining score. Fibrosis content was positively correlated to Ve. Apparent diffusion coefficient values and parameters of DCE-MRI can differentiate PC from nontumoral pancreases. There are correlations between ADC, K, Ve, and fibrosis content of PC. Fibroblast activation protein staining score of PC is negatively correlated to ADC and K. Apparent diffusion coefficient, K, and Ve may be feasible to predict prognosis of PC.

An improved strip FRAP method for estimating diffusion coefficients: correcting for the degree of photobleaching.

PubMed

Yang, J; Köhler, K; Davis, D M; Burroughs, N J

2010-06-01

Fluorescence recovery after photobleaching is a widely established method for the estimation of diffusion coefficients, strip bleaching with an associated recovery curve analysis being one of the simplest techniques. However, its implementation requires near 100% bleaching in the region of interest with negligible fluorescence loss outside, both constraints being hard to achieve concomitantly for fast diffusing molecules. We demonstrate that when these requirements are not met there is an error in the estimation of the diffusion coefficient D, either an under- or overestimation depending on which assumption is violated the most. We propose a simple modification to the recovery curve analysis incorporating the concept of the relative bleached mass m giving a revised recovery time parametrization tau=m(2)w(2)/4piD for a strip of width w. This modified model removes the requirement of 100% bleaching in the region of interest and allows for limited diffusion of the fluorophore during bleaching. We validate our method by estimating the (volume) diffusion coefficient of FITC-labelled IgG in 60% glycerol solution, D= 4.09 +/- 0.21 microm(2) s(-1), and the (surface) diffusion coefficient of a green-fluorescent protein-tagged class I MHC protein expressed at the surface of a human B cell line, D= 0.32 +/- 0.03 microm(2) s(-1) for a population of cells.

Approximation of effective moisture-diffusion coefficient to characterize performance of a barrier coating

NASA Astrophysics Data System (ADS)

Nagai, Shingo

2013-11-01

We report estimation of the effective diffusion coefficient of moisture through a barrier coating to develop an encapsulation technology for the thin-film electronics industry. This investigation targeted a silicon oxide (SiOx) film that was deposited on a plastic substrate by a large-process-area web coater. Using the finite difference method based on diffusion theory, our estimation of the effective diffusion coefficient of a SiOx film corresponded to that of bulk glass that was previously reported. This result suggested that the low diffusivities of barrier films can be obtained on a mass-production level in the factory. In this investigation, experimental observations and mathematical confirmation revealed the limit of the water vapor transmission rate on the single barrier coating.

Note on coefficient matrices from stochastic Galerkin methods for random diffusion equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou Tao, E-mail: tzhou@lsec.cc.ac.c; Tang Tao, E-mail: ttang@hkbu.edu.h

2010-11-01

In a recent work by Xiu and Shen [D. Xiu, J. Shen, Efficient stochastic Galerkin methods for random diffusion equations, J. Comput. Phys. 228 (2009) 266-281], the Galerkin methods are used to solve stochastic diffusion equations in random media, where some properties for the coefficient matrix of the resulting system are provided. They also posed an open question on the properties of the coefficient matrix. In this work, we will provide some results related to the open question.

Separation of Electric Fields Into Potential and Inductive Parts, and Implications for Radial Diffusion

NASA Astrophysics Data System (ADS)

Chan, A. A.; Ilie, R.; Elkington, S. R.; Albert, J.; Huie, W.

2017-12-01

It has been traditional to separate radiation belt radial-diffusion coefficients into two contributions: an "electrostatic" diffusion coefficient, which is assumed to be due to a potential (non-inductive) electric field, and an "electromagnetic" diffusion coefficient , which is assumed to be due to the combined effect of an inductive electric field and the corresponding time-dependent magnetic field. One difficulty in implementing this separation when using magnetospheric fields obtained from measurements, or from MHD simulations, is that only the total electric field is given; the separation of the electric field into potential and inductive parts is not readily available. In this work we separate the electric field using a numerical method based on the Helmholtz decomposition of the total motional electric field calculated by the BATS-R-US MHD code. The inner boundary for the electric potential is based on the Ridley Ionospheric Model solution and we assume floating boundary conditions in the solar wind. Using different idealized solar wind drivers, including a solar wind density that is oscillating at a single frequency or with a broad spectrum of frequencies, we calculate potential and inductive electric fields, electric and magnetic power spectral densities, and corresponding radial diffusion coefficients. Simulations driven by idealized solar wind conditions show a clear separation of the potential and inductive contributions to the power spectral densities and diffusion coefficients. Simulations with more realistic solar wind drivers are underway to better assess the use of electrostatic and electromagnetic diffusion coefficients in understanding ULF wave-particle interactions in Earth's radiation belts.

The Effect of a Fluorophore Photo-Physics on the Lipid Vesicle Diffusion Coefficient Studied by Fluorescence Correlation Spectroscopy.

PubMed

Drabik, Dominik; Przybyło, Magda; Sikorski, Aleksander; Langner, Marek

2016-03-01

Fluorescence Correlation Spectroscopy (FCS) is a technique, which allows determination of the diffusion coefficient and concentration of fluorescent objects suspended in the solution. The measured parameter is the fluctuation of the fluorescence signal emitted by diffusing molecules. When 100 nm DOPC vesicles labeled with various fluorescent dyes (Fluorescein-PE, NBD-PE, Atto488 DOPE or βBodipy FL) were measured, different values of diffusion coefficients have been obtained. These diffusion coefficients were different from the expected values measured using the dynamic light scattering method (DLS). The FCS was initially developed for solutions containing small fluorescent molecules therefore the observed inconsistency may result from the nature of vesicle suspension itself. The duration of the fluorescence signal may depend on the following factors: the exposure time of the labeled object to the excitation beam, the photo-physical properties (e.g., stability) of a fluorophore, the theoretical model used for the calculations of the diffusion coefficient and optical properties of the vesicle suspension. The diffusion coefficients determined for differently labeled liposomes show that its dependence on vesicle size and quantity of fluorescent probed used for labeling was significant demonstrating that the fluorescence properties of the fluorophore itself (bleaching and/or blinking) were critical factors for a correct outcome of FCS experiment. The new, based on combined FCS and DLS measurements, method for the determination of the focal volume prove itself to be useful for the evaluation of a fluorescence dye with respect to its applicability for FCS experiment.

Effects of molecular size and structure on self-diffusion coefficient and viscosity for saturated hydrocarbons having six carbon atoms.

PubMed

Iwahashi, Makio; Kasahara, Yasutoshi

2007-01-01

Self-diffusion coefficients and viscosities for the saturated hydrocarbons having six carbon atoms such as hexane, 2-methylpentane (2MP), 3-methylpentane (3MP), 2,2-dimethylbutane (22DMB), 2,3-dimethylbutane (23DMB), methylcyclopentane (McP) and cyclohexane (cH) were measured at various constant temperatures; obtained results were discussed in connection with their molar volumes, molecular structures and thermodynamic properties. The values of self-diffusion coefficients as the microscopic property were inversely proportional to those of viscosities as the macroscopic property. The order of their viscosities was almost same to those of their melting temperatures and enthalpies of fusion, which reflect the attractive interactions among their molecules. On the other hand, the order of the self-diffusion coefficients inversely related to the order of the melting temperatures and the enthalpies of the fusion. Namely, the compound having the larger attractive interaction mostly shows the less mobility in its liquid state, e.g., cyclohexane (cH), having the largest attractive interaction and the smallest molar volume exhibits an extremely large viscosity and small self-diffusion coefficient comparing with other hydrocarbons. However, a significant exception was 22DMB, being most close to a sphere: In spite of the smallest attractive interaction and the largest molar volume of 22DMB in the all samples, it has the thirdly larger viscosity and the thirdly smaller self-diffusion coefficient. Consequently, the dynamical properties such as self-diffusion and viscosity for the saturated hydrocarbons are determined not only by their attractive interactions but also by their molecular structures.

Relativistic collective diffusion in one-dimensional systems

NASA Astrophysics Data System (ADS)

Lin, Gui-Wu; Lam, Yu-Yiu; Zheng, Dong-Qin; Zhong, Wei-Rong

2018-05-01

The relativistic collective diffusion in one-dimensional molecular system is investigated through nonequilibrium molecular dynamics with Monte Carlo methods. We have proposed the relationship among the speed, the temperature, the density distribution and the collective diffusion coefficient of particles in a relativistic moving system. It is found that the relativistic speed of the system has no effect on the temperature, but the collective diffusion coefficient decreases to zero as the velocity of the system approaches to the speed of light. The collective diffusion coefficient is modified as D‧ = D(1 ‑w2 c2 )3 2 for satisfying the relativistic circumstances. The present results may contribute to the understanding of the behavior of the particles transport diffusion in a high speed system, as well as enlighten the study of biological metabolism at relativistic high speed situation.

Macromolecule diffusion and confinement in prokaryotic cells.

PubMed

Mika, Jacek T; Poolman, Bert

2011-02-01

We review recent observations on the mobility of macromolecules and their spatial organization in live bacterial cells. We outline the major fluorescence microscopy-based methods to determine the mobility and thus the diffusion coefficients (D) of molecules, which is not trivial in small cells. The extremely high macromolecule crowding of prokaryotes is used to rationalize the reported lower diffusion coefficients as compared to eukaryotes, and we speculate on the nature of the barriers for diffusion observed for proteins (and mRNAs) in vivo. Building on in vitro experiments and modeling studies, we evaluate the size dependence of diffusion coefficients for macromolecules in vivo, in case of both water-soluble and integral membrane proteins. We comment on the possibilities of anomalous diffusion and provide examples where the macromolecule mobility may be limiting biological processes. Copyright © 2010 Elsevier Ltd. All rights reserved.

Self diffusion of alkaline-Earth in Ca-Mg-aluminosilicate melts: Experimental improvements on the determination of the self-diffusion coefficients

NASA Technical Reports Server (NTRS)

Paillat, O.; Wasserburg, G. J.

1993-01-01

Experimental studies of self-diffusion isotopes in silicate melts often have quite large uncertainties when comparing one study to another. We designed an experiment in order to improve the precision of the results by simultaneously studying several elements (Mg, Ca, Sr, Ba) during the same experiment thereby greatly reducing the relative experimental uncertainties. Results show that the uncertainties on the diffusion coefficients can be reduced to 10 percent, allowing a more reliable comparison of differences of self-diffusion coefficients of the elements. This type of experiment permits us to study precisely and simultaneously several elements with no restriction on any element. We also designed an experiment to investigate the possible effects of multicomponent diffusion during Mg self-diffusion experiments by comparing cases where the concentrations of the elements and the isotopic compositions are different. The results suggest that there are differences between the effective means of transport. This approach should allow us to investigate the importance of multicomponent diffusion in silicate melts.

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

NASA Astrophysics Data System (ADS)

Liu, Xin; Schnell, Sondre K.; Simon, Jean-Marc; Krüger, Peter; Bedeaux, Dick; Kjelstrup, Signe; Bardow, André; Vlugt, Thijs J. H.

2013-07-01

Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for [InlineEquation not available: see fulltext.] which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.

Partitioning and diffusion of PBDEs through an HDPE geomembrane.

PubMed

Rowe, R Kerry; Saheli, Pooneh T; Rutter, Allison

2016-09-01

Polybrominated diphenyl ether (PBDE) has been measured in MSW landfill leachate and its migration through a modern landfill liner has not been investigated previously. To assure environmental protection, it is important to evaluate the efficacy of landfill liners for controlling the release of PBDE to the environment to a negligible level. The partitioning and diffusion of a commercial mixture of PBDEs (DE-71: predominantly containing six congeners) with respect to a high-density polyethylene (HDPE) geomembrane is examined. The results show that the partitioning coefficients of the six congeners in this mixture range from 700,000 to 7,500,000 and the diffusion coefficients range from 1.3 to 6.0×10(-15)m(2)/s depending on the congener. This combination of very high partitioning coefficients and very low diffusion coefficients suggest that a well constructed HDPE geomembrane liner will be an extremely effective barrier for PBDEs with respect to diffusion from a municipal solid waste landfill, as illustrated by an example. The results for pure diffusion scenario showed that the congeners investigated meet the guidelines by at least a factor of three for an effective geomembrane liner where diffusion is the controlling transport mechanism. Copyright © 2016 Elsevier Ltd. All rights reserved.

DIFF--A 7090 Fortran Program to Determine Neutron Diffusion Constants Relating to a Six-Group Calculation; DIFF--UN PROGRAMME FOR TRAN 7090 POUR DETERMINER LES CONSTANTES DE DIFFUSION NEUTRONIQUE RELATIVES A UN CALCUL A SIX GROUPES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plelnevaux, C.

The computer program DIFF, in Fortran for the IBM 7090, for calculating the neutron diffusion coefficients and attenuation areas (L/sup 2/) necessary for multigroup diffusion calculations for reactor shielding is described. Diffusion coefficients and values of the inverse attenuation length are given for a six group calculation for several interesting shielding materials. (D.C.W.)

Thermal diffusion behavior of nonionic surfactants in water.

PubMed

Ning, Hui; Kita, Rio; Kriegs, Hartmut; Luettmer-Strathmann, Jutta; Wiegand, Simone

2006-06-08

We studied the thermal diffusion behavior of hexaethylene glycol monododecyl ether (C12E6) in water by means of thermal diffusion forced Rayleigh scattering (TDFRS) and determined Soret coefficients, thermal diffusion coefficients, and diffusion constants at different temperatures and concentrations. At low surfactant concentrations, the measured Soret coefficient is positive, which implies that surfactant micelles move toward the cold region in a temperature gradient. For C12E6/water at a high surfactant concentration of w1 = 90 wt % and a temperature of T = 25 degrees C, however, a negative Soret coefficient S(T) was observed. Because the concentration part of the TDFRS diffraction signal for binary systems is expected to consist of a single mode, we were surprised to find a second, slow mode for C12E6/water system in a certain temperature and concentration range. To clarify the origin of this second mode, we investigated also, tetraethylene glycol monohexyl ether (C6E4), tetraethylene glycol monooctyl ether (C8E4), pentaethylene glycol monododecyl ether (C12E5), and octaethylene glycol monohexadecyl ether (C16E8) and compared the results with the previous results for octaethylene glycol monodecyl ether (C10E8). Except for C6E4 and C10E8, a second slow mode was observed in all systems usually for state points close to the phase boundary. The diffusion coefficient and Soret coefficient derived from the fast mode can be identified as the typical mutual diffusion and Soret coefficients of the micellar solutions and compare well with the independently determined diffusion coefficients in a dynamic light scattering experiment. Experiments with added salt show that the slow mode is suppressed by the addition of w(NaCl) = 0.02 mol/L sodium chloride. This suggests that the slow mode is related to the small amount of absorbing ionic dye, less than 10(-5) by weight, which is added in TDFRS experiments to create a temperature grating. The origin of the slow mode of the TDFRS signal will be tentatively interpreted in terms of a ternary mixture of neutral micelles, dye-charged micelles, and water.

Non-steady state simulation of BOM removal in drinking water biofilters: model development.

PubMed

Hozalski, R M; Bouwer, E J

2001-01-01

A numerical model was developed to simulate the non-steady-state behavior of biologically-active filters used for drinking water treatment. The biofilter simulation model called "BIOFILT" simulates the substrate (biodegradable organic matter or BOM) and biomass (both attached and suspended) profiles in a biofilter as a function of time. One of the innovative features of BIOFILT compared to previous biofilm models is the ability to simulate the effects of a sudden loss in attached biomass or biofilm due to filter backwash on substrate removal performance. A sensitivity analysis of the model input parameters indicated that the model simulations were most sensitive to the values of parameters that controlled substrate degradation and biofilm growth and accumulation including the substrate diffusion coefficient, the maximum rate of substrate degradation, the microbial yield coefficient, and a dimensionless shear loss coefficient. Variation of the hydraulic loading rate or other parameters that controlled the deposition of biomass via filtration did not significantly impact the simulation results.

Short-time self-diffusion coefficient of a particle in a colloidal suspension bounded by a microchannel: Virial expansions and simulation

NASA Astrophysics Data System (ADS)

Kȩdzierski, Marcin; Wajnryb, Eligiusz

2011-10-01

Self-diffusion of colloidal particles confined to a cylindrical microchannel is considered theoretically and numerically. Virial expansion of the self-diffusion coefficient is performed. Two-body and three-body hydrodynamic interactions are evaluated with high precision using the multipole method. The multipole expansion algorithm is also used to perform numerical simulations of the self-diffusion coefficient, valid for all possible particle packing fractions. Comparison with earlier results shows that the widely used method of reflections is insufficient for calculations of hydrodynamic interactions even for small packing fractions and small particles radii, contrary to the prevalent opinion.

Oxygen chemical diffusion in hypo-stoichiometric MOX

NASA Astrophysics Data System (ADS)

Kato, Masato; Morimoto, Kyoichi; Tamura, Tetsuya; Sunaoshi, Takeo; Konashi, Kenji; Aono, Shigenori; Kashimura, Motoaki

2009-06-01

Kinetics of the oxygen-to-metal ratio change in (U 0.8Pu 0.2)O 2-x and (U 0.7Pu 0.3)O 2-x was evaluated in the temperature range of 1523-1623 K using a thermo-gravimetric technique. The oxygen chemical diffusion coefficients were decided as a function of temperature from the kinetics of the reduction process under a hypo-stoichiometric composition. The diffusion coefficient of (U 0.7Pu 0.3)O 2-x was smaller than that of (U 0.8Pu 0.2)O 2-x. No strong dependence was observed for the diffusion coefficient on the O/M variation of samples.

Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-08-01

The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

Study of Water Absorption in Raffia vinifera Fibres from Bandjoun, Cameroon

PubMed Central

Sikame Tagne, N. R.; Njeugna, E.; Fogue, M.; Drean, J.-Y.; Nzeukou, A.; Fokwa, D.

2014-01-01

The study is focused on the water diffusion phenomenon through the Raffia vinifera fibre from the stem. The knowledge on the behavior of those fibres in presence of liquid during the realization of biocomposite, is necessary. The parameters like percentage of water gain at the point of saturation, modelling of the kinetic of water absorption, and the effective diffusion coefficient were the main objectives. Along a stem of raffia, twelve zones of sampling were defined. From Fick's 2nd law of diffusion, a new model was proposed and evaluated compared to four other models at a constant temperature of 23°C. From the proposed model, the effective diffusion coefficient was deduced. The percentage of water gain was in the range of 303–662%. The proposed model fitted better to the experimental data. The estimated diffusion coefficient was evaluated during the initial phase and at the final phase. In any cross section located along the stem of Raffia vinifera, it was found that the effective diffusion coefficient increases from the periphery to the centre during the initial and final phases. PMID:24592199

Excess Diffuse Light Absorption in Upper Mesophyll Limits CO2 Drawdown and Depresses Photosynthesis1[OPEN

PubMed Central

Gilbert, Matthew E.; McElrone, Andrew J.

2017-01-01

In agricultural and natural systems, diffuse light can enhance plant primary productivity due to deeper penetration into and greater irradiance of the entire canopy. However, for individual sun-grown leaves from three species, photosynthesis is actually less efficient under diffuse compared with direct light. Despite its potential impact on canopy-level productivity, the mechanism for this leaf-level diffuse light photosynthetic depression effect is unknown. Here, we investigate if the spatial distribution of light absorption relative to electron transport capacity in sun- and shade-grown sunflower (Helianthus annuus) leaves underlies its previously observed diffuse light photosynthetic depression. Using a new one-dimensional porous medium finite element gas-exchange model parameterized with light absorption profiles, we found that weaker penetration of diffuse versus direct light into the mesophyll of sun-grown sunflower leaves led to a more heterogenous saturation of electron transport capacity and lowered its CO2 concentration drawdown capacity in the intercellular airspace and chloroplast stroma. This decoupling of light availability from photosynthetic capacity under diffuse light is sufficient to generate an 11% decline in photosynthesis in sun-grown but not shade-grown leaves, primarily because thin shade-grown leaves similarly distribute diffuse and direct light throughout the mesophyll. Finally, we illustrate how diffuse light photosynthetic depression could overcome enhancement in canopies with low light extinction coefficients and/or leaf area, pointing toward a novel direction for future research. PMID:28432257

Excess Diffuse Light Absorption in Upper Mesophyll Limits CO2 Drawdown and Depresses Photosynthesis.

PubMed

Earles, J Mason; Théroux-Rancourt, Guillaume; Gilbert, Matthew E; McElrone, Andrew J; Brodersen, Craig R

2017-06-01

In agricultural and natural systems, diffuse light can enhance plant primary productivity due to deeper penetration into and greater irradiance of the entire canopy. However, for individual sun-grown leaves from three species, photosynthesis is actually less efficient under diffuse compared with direct light. Despite its potential impact on canopy-level productivity, the mechanism for this leaf-level diffuse light photosynthetic depression effect is unknown. Here, we investigate if the spatial distribution of light absorption relative to electron transport capacity in sun- and shade-grown sunflower ( Helianthus annuus ) leaves underlies its previously observed diffuse light photosynthetic depression. Using a new one-dimensional porous medium finite element gas-exchange model parameterized with light absorption profiles, we found that weaker penetration of diffuse versus direct light into the mesophyll of sun-grown sunflower leaves led to a more heterogenous saturation of electron transport capacity and lowered its CO 2 concentration drawdown capacity in the intercellular airspace and chloroplast stroma. This decoupling of light availability from photosynthetic capacity under diffuse light is sufficient to generate an 11% decline in photosynthesis in sun-grown but not shade-grown leaves, primarily because thin shade-grown leaves similarly distribute diffuse and direct light throughout the mesophyll. Finally, we illustrate how diffuse light photosynthetic depression could overcome enhancement in canopies with low light extinction coefficients and/or leaf area, pointing toward a novel direction for future research. © 2017 American Society of Plant Biologists. All Rights Reserved.

Measurement of CO2 diffusivity for carbon sequestration: a microfluidic approach for reservoir-specific analysis.

PubMed

Sell, Andrew; Fadaei, Hossein; Kim, Myeongsub; Sinton, David

2013-01-02

Predicting carbon dioxide (CO(2)) security and capacity in sequestration requires knowledge of CO(2) diffusion into reservoir fluids. In this paper we demonstrate a microfluidic based approach to measuring the mutual diffusion coefficient of carbon dioxide in water and brine. The approach enables formation of fresh CO(2)-liquid interfaces; the resulting diffusion is quantified by imaging fluorescence quenching of a pH-dependent dye, and subsequent analyses. This method was applied to study the effects of site-specific variables--CO(2) pressure and salinity levels--on the diffusion coefficient. In contrast to established, macro-scale pressure-volume-temperature cell methods that require large sample volumes and testing periods of hours/days, this approach requires only microliters of sample, provides results within minutes, and isolates diffusive mass transport from convective effects. The measured diffusion coefficient of CO(2) in water was constant (1.86 [± 0.26] × 10(-9) m(2)/s) over the range of pressures (5-50 bar) tested at 26 °C, in agreement with existing models. The effects of salinity were measured with solutions of 0-5 M NaCl, where the diffusion coefficient varied up to 3 times. These experimental data support existing theory and demonstrate the applicability of this method for reservoir-specific testing.