Rate constants for proteins binding to substrates with multiple binding sites using a generalized forward flux sampling expression

NASA Astrophysics Data System (ADS)

Vijaykumar, Adithya; ten Wolde, Pieter Rein; Bolhuis, Peter G.

2018-03-01

To predict the response of a biochemical system, knowledge of the intrinsic and effective rate constants of proteins is crucial. The experimentally accessible effective rate constant for association can be decomposed in a diffusion-limited rate at which proteins come into contact and an intrinsic association rate at which the proteins in contact truly bind. Reversely, when dissociating, bound proteins first separate into a contact pair with an intrinsic dissociation rate, before moving away by diffusion. While microscopic expressions exist that enable the calculation of the intrinsic and effective rate constants by conducting a single rare event simulation of the protein dissociation reaction, these expressions are only valid when the substrate has just one binding site. If the substrate has multiple binding sites, a bound enzyme can, besides dissociating into the bulk, also hop to another binding site. Calculating transition rate constants between multiple states with forward flux sampling requires a generalized rate expression. We present this expression here and use it to derive explicit expressions for all intrinsic and effective rate constants involving binding to multiple states, including rebinding. We illustrate our approach by computing the intrinsic and effective association, dissociation, and hopping rate constants for a system in which a patchy particle model enzyme binds to a substrate with two binding sites. We find that these rate constants increase as a function of the rotational diffusion constant of the particles. The hopping rate constant decreases as a function of the distance between the binding sites. Finally, we find that blocking one of the binding sites enhances both association and dissociation rate constants. Our approach and results are important for understanding and modeling association reactions in enzyme-substrate systems and other patchy particle systems and open the way for large multiscale simulations of such systems.

Enhanced heat transport during phase separation of liquid binary mixtures

NASA Astrophysics Data System (ADS)

Molin, Dafne; Mauri, Roberto

2007-07-01

We show that heat transfer in regular binary fluids is enhanced by induced convection during phase separation. The motion of binary mixtures is simulated using the diffuse interface model, where convection and diffusion are coupled via a nonequilibrium, reversible Korteweg body force. Assuming that the mixture is regular, i.e., its components are van der Waals fluids, we show that the two parameters that describe the mixture, namely the Margules constant and the interfacial thickness, depend on temperature as T-1 and T-1/2, respectively. Two quantities are used to measure heat transfer, namely the heat flux at the walls and the characteristic cooling time. Comparing these quantities with those of very viscous mixtures, where diffusion prevails over convection, we saw that the ratio between heat fluxes, which defines the Nusselt number, NNu, equals that between cooling times and remains almost constant in time. The Nusselt number depends on the following: the Peclet number, NPe, expressing the ratio between convective and diffusive mass fluxes; the Lewis number, NLe, expressing the ratio between thermal and mass diffusivities; the specific heat of the mixture, as it determines how the heat generated by mixing can be stored within the system; and the quenching depth, defined as the distance of the temperature at the wall from its critical value. In particular, the following results were obtained: (a) The Nusselt number grows monotonically with the Peclet number until it reaches an asymptotic value at NNu≈2 when NPe≈106; (b) the Nusselt number increases with NLe when NLe<1, remains constant at 11; (c) the Nusselt number is hardly influenced by the specific heat; (d) the Nusselt number decreases as the quenching rate increases. All these results can be explained by physical considerations. Predictably, considering that convection is within the creeping flow regime, the Nusselt number is always of o(10).

On Entropy Production in the Madelung Fluid and the Role of Bohm's Potential in Classical Diffusion

NASA Astrophysics Data System (ADS)

Heifetz, Eyal; Tsekov, Roumen; Cohen, Eliahu; Nussinov, Zohar

2016-07-01

The Madelung equations map the non-relativistic time-dependent Schrödinger equation into hydrodynamic equations of a virtual fluid. While the von Neumann entropy remains constant, we demonstrate that an increase of the Shannon entropy, associated with this Madelung fluid, is proportional to the expectation value of its velocity divergence. Hence, the Shannon entropy may grow (or decrease) due to an expansion (or compression) of the Madelung fluid. These effects result from the interference between solutions of the Schrödinger equation. Growth of the Shannon entropy due to expansion is common in diffusive processes. However, in the latter the process is irreversible while the processes in the Madelung fluid are always reversible. The relations between interference, compressibility and variation of the Shannon entropy are then examined in several simple examples. Furthermore, we demonstrate that for classical diffusive processes, the "force" accelerating diffusion has the form of the positive gradient of the quantum Bohm potential. Expressing then the diffusion coefficient in terms of the Planck constant reveals the lower bound given by the Heisenberg uncertainty principle in terms of the product between the gas mean free path and the Brownian momentum.

Extracting Diffusion Constants from Echo-Time-Dependent PFG NMR Data Using Relaxation-Time Information

NASA Astrophysics Data System (ADS)

Vandusschoten, D.; Dejager, P. A.; Vanas, H.

Heterogeneous (bio)systems are often characterized by several water-containing compartments that differ in relaxation time values and diffusion constants. Because of the relatively small differences among these diffusion constants, nonoptimal measuring conditions easily lead to the conclusion that a single diffusion constant suffices to describe the water mobility in a heterogeneous (bio)system. This paper demonstrates that the combination of a T2 measurement and diffusion measurements at various echo times (TE), based on the PFG MSE sequence, enables the accurate determination of diffusion constants which are less than a factor of 2 apart. This new method gives errors of the diffusion constant below 10% when two fractions are present, while the standard approach of a biexponential fit to the diffusion data in identical circumstances gives larger (>25%) errors. On application of this approach to water in apple parenchyma tissue, the diffusion constant of water in the vacuole of the cells ( D = 1.7 × 10 -9 m 2/s) can be distinguished from that of the cytoplasm ( D = 1.0 × 10 -9 m 2/s). Also, for mung bean seedlings, the cell size determined by PFG MSE measurements increased from 65 to 100 μm when the echo time increased from 150 to 900 ms, demonstrating that the interpretation of PFG SE data used to investigate cell sizes is strongly dependent on the T2 values of the fractions within the sample. Because relaxation times are used to discriminate the diffusion constants, we propose to name this approach diffusion analysis by relaxation- time- separated (DARTS) PFG NMR.

Sb lattice diffusion in Si1-xGex/Si(001) heterostructures: Chemical and stress effects

NASA Astrophysics Data System (ADS)

Portavoce, A.; Gas, P.; Berbezier, I.; Ronda, A.; Christensen, J. S.; Kuznetsov, A. Yu.; Svensson, B. G.

2004-04-01

The Sb diffusion coefficient in Si1-xGex/Si1-yGey(001) heterostructures grown by molecular beam epitaxy (MBE) was measured for temperatures ranging from 700 to 850 °C, Ge composition from 0 to 20 % and biaxial pressure from -0.8 (tension) to 1.4 GPa (compression). A quantitative separation of composition and biaxial stress effects is made. We show that the Sb lattice diffusion coefficient: (i) increases with Ge concentration in relaxed layers or at constant biaxial pressure and (ii) increases with compressive biaxial stress and decreases with tensile biaxial stress at constant Ge composition. The enhancement of Sb lattice diffusion in Si1-xGex layers in epitaxy on Si(001) is thus due to the cooperative effect of Ge composition and induced compressive biaxial stress. However, the first effect (composition) is predominant. The activation volume of Sb diffusion in Si1-xGex layers is deduced from the variation of the Sb diffusion coefficients with biaxial pressure. This volume is negative. The sign of the activation volume, its absolute value and its variation with temperature confirm the prediction of the thermodynamic model proposed by Aziz, namely, that under a biaxial stress the activation volume is reduced to the relaxation volume.

An experimental study of opposed flow diffusion flame extinction over a thin fuel in microgravity. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Ferkul, Paul V.

1989-01-01

The flame spread and flame extinction characteristics of a thin fuel burning in a low-speed forced convective environment in microgravity were examined. The flame spread rate was observed to decrease both with decreasing ambient oxygen concentration as well as decreasing free stream velocity. A new mode of flame extinction was observed, caused by either of two means: keeping the free stream velocity constant and decreasing the oxygen concentration, or keeping the oxygen concentration constant and decreasing the free stream velocity. This extinction is called quenching extinction. By combining this data together with a previous microgravity quiescent flame study and normal-gravity blowoff extinction data, a flammability map was constructed with molar percentage oxygen and characteristic relative velocity as coordinates. The Damkohler number is not sufficient to predict flame spread and extinction in the near quench limit region.

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).

G-Jitter Induced Magnetohydrodynamics Flow of Nanofluid with Constant Convective Thermal and Solutal Boundary Conditions

PubMed Central

Uddin, Mohammed J.; Khan, Waqar A.; Ismail, Ahmad Izani Md.

2015-01-01

Taking into account the effect of constant convective thermal and mass boundary conditions, we present numerical solution of the 2-D laminar g-jitter mixed convective boundary layer flow of water-based nanofluids. The governing transport equations are converted into non-similar equations using suitable transformations, before being solved numerically by an implicit finite difference method with quasi-linearization technique. The skin friction decreases with time, buoyancy ratio, and thermophoresis parameters while it increases with frequency, mixed convection and Brownian motion parameters. Heat transfer rate decreases with time, Brownian motion, thermophoresis and diffusion-convection parameters while it increases with the Reynolds number, frequency, mixed convection, buoyancy ratio and conduction-convection parameters. Mass transfer rate decreases with time, frequency, thermophoresis, conduction-convection parameters while it increases with mixed convection, buoyancy ratio, diffusion-convection and Brownian motion parameters. To the best of our knowledge, this is the first paper on this topic and hence the results are new. We believe that the results will be useful in designing and operating thermal fluids systems for space materials processing. Special cases of the results have been compared with published results and an excellent agreement is found. PMID:25933066

Molten salt synthesis of nanocrystalline phase of high dielectric constant material CaCu3Ti4O12.

PubMed

Prakash, B Shri; Varma, K B R

2008-11-01

Nanocrystalline powders of giant dielectric constant material, CaCu3Ti4O12 (CCTO), have been prepared successfully by the molten salt synthesis (MSS) using KCl at 750 degrees C/10 h, which is significantly lower than the calcination temperature (approximately 1000 degrees C) that is employed to obtain phase pure CCTO in the conventional solid-state reaction route. The water washed molten salt synthesized powder, characterized by X-ray powder diffraction (XRD), Scanning electron microscopy (SEM), and Transmission electron microscopy (TEM) confirmed to be a phase pure CCTO associated with approximately 150 nm sized crystallites of nearly spherical shape. The decrease in the formation temperature/duration of CCTO in MSS method was attributed to an increase in the diffusion rate or a decrease in the diffusion length of reacting ions in the molten salt medium. As a consequence of liquid phase sintering, pellets of as-synthesized KCl containing CCTO powder exhibited higher sinterability and grain size than that of KCl free CCTO samples prepared by both MSS method and conventional solid-state reaction route. The grain size and the dielectric constant of KCl containing CCTO ceramics increased with increasing sintering temperature (900 degrees C-1050 degrees C). Indeed the dielectric constants of these ceramics were higher than that of KCl free CCTO samples prepared by both MSS method and those obtained via the solid-state reaction route and sintered at the same temperature. Internal barrier layer capacitance (IBLC) model was invoked to correlate the observed dielectric constant with the grain size in these samples.

Backstepping-based boundary control design for a fractional reaction diffusion system with a space-dependent diffusion coefficient.

PubMed

Chen, Juan; Cui, Baotong; Chen, YangQuan

2018-06-11

This paper presents a boundary feedback control design for a fractional reaction diffusion (FRD) system with a space-dependent (non-constant) diffusion coefficient via the backstepping method. The contribution of this paper is to generalize the results of backstepping-based boundary feedback control for a FRD system with a space-independent (constant) diffusion coefficient to the case of space-dependent diffusivity. For the boundary stabilization problem of this case, a designed integral transformation treats it as a problem of solving a hyperbolic partial differential equation (PDE) of transformation's kernel, then the well posedness of the kernel PDE is solved for the plant with non-constant diffusivity. Furthermore, by the fractional Lyapunov stability (Mittag-Leffler stability) theory and the backstepping-based boundary feedback controller, the Mittag-Leffler stability of the closed-loop FRD system with non-constant diffusivity is proved. Finally, an extensive numerical example for this closed-loop FRD system with non-constant diffusivity is presented to verify the effectiveness of our proposed controller. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Fractional cable equation for general geometry: A model of axons with swellings and anomalous diffusion.

PubMed

López-Sánchez, Erick J; Romero, Juan M; Yépez-Martínez, Huitzilin

2017-09-01

Different experimental studies have reported anomalous diffusion in brain tissues and notably this anomalous diffusion is expressed through fractional derivatives. Axons are important to understand neurodegenerative diseases such as multiple sclerosis, Alzheimer's disease, and Parkinson's disease. Indeed, abnormal accumulation of proteins and organelles in axons is a hallmark of these diseases. The diffusion in the axons can become anomalous as a result of this abnormality. In this case the voltage propagation in axons is affected. Another hallmark of different neurodegenerative diseases is given by discrete swellings along the axon. In order to model the voltage propagation in axons with anomalous diffusion and swellings, in this paper we propose a fractional cable equation for a general geometry. This generalized equation depends on fractional parameters and geometric quantities such as the curvature and torsion of the cable. For a cable with a constant radius we show that the voltage decreases when the fractional effect increases. In cables with swellings we find that when the fractional effect or the swelling radius increases, the voltage decreases. Similar behavior is obtained when the number of swellings and the fractional effect increase. Moreover, we find that when the radius swelling (or the number of swellings) and the fractional effect increase at the same time, the voltage dramatically decreases.

Fractional cable equation for general geometry: A model of axons with swellings and anomalous diffusion

NASA Astrophysics Data System (ADS)

López-Sánchez, Erick J.; Romero, Juan M.; Yépez-Martínez, Huitzilin

2017-09-01

Different experimental studies have reported anomalous diffusion in brain tissues and notably this anomalous diffusion is expressed through fractional derivatives. Axons are important to understand neurodegenerative diseases such as multiple sclerosis, Alzheimer's disease, and Parkinson's disease. Indeed, abnormal accumulation of proteins and organelles in axons is a hallmark of these diseases. The diffusion in the axons can become anomalous as a result of this abnormality. In this case the voltage propagation in axons is affected. Another hallmark of different neurodegenerative diseases is given by discrete swellings along the axon. In order to model the voltage propagation in axons with anomalous diffusion and swellings, in this paper we propose a fractional cable equation for a general geometry. This generalized equation depends on fractional parameters and geometric quantities such as the curvature and torsion of the cable. For a cable with a constant radius we show that the voltage decreases when the fractional effect increases. In cables with swellings we find that when the fractional effect or the swelling radius increases, the voltage decreases. Similar behavior is obtained when the number of swellings and the fractional effect increase. Moreover, we find that when the radius swelling (or the number of swellings) and the fractional effect increase at the same time, the voltage dramatically decreases.

Solid-state diffusion in amorphous zirconolite

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

Yang, C.; Dove, M. T.; Trachenko, K.

2014-11-14

We discuss how structural disorder and amorphization affect solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of amorphization and density, and show that a profound increase of solid-state diffusion takes place as a result of amorphization. Importantly, this can take place at the same density as in the crystal, representing an interesting general insight regarding solid-state diffusion. We find that decreasing the density in the amorphous system increases pre-factors of diffusion constants, but does not change the activation energy in the density range considered. We also findmore » that atomic species in zirconolite are affected differently by amorphization and density change. Our microscopic insights are relevant for understanding how solid-state diffusion changes due to disorder and for building predictive models of operation of materials to be used to encapsulate nuclear waste.« less

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

Perriot, Romain; Uberuaga, Blas P.; Zamora, Richard J.

Diffusion in complex oxides is critical to ionic transport, radiation damage evolution, sintering, and aging. In complex oxides such as pyrochlores, anionic diffusion is dramatically affected by cation disorder. However, little is known about how disorder influences cation transport. Here, we report results from classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd 2Ti 2O 7 pyrochlore, on the microsecond timescale. We find that diffusion is slow at low levels of disorder, while higher disorder allows for fast diffusion, which is then accompanied by antisite annihilation and reordering, and thus a slowing of cation transport. Cation diffusivitymore » is therefore not constant, but decreases as the material reorders. We also show that fast cation diffusion is triggered by the formation of a percolation network of antisites. This is in contrast with observations from other complex oxides and disordered media models, suggesting a fundamentally different relation between disorder and mass transport.« less

Spreading of a liquid film on a substrate by the evaporation-adsorption process

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

Wayner, P.C. Jr.; Schonberg, J.

1992-09-01

The importance of evaporation followed by multilayer adsorption in comparison to liquid flow at the leading edge of a volatile spreading film is analyzed. Presuming that both flows are functions of the same chemical potential gradient, a dimensionless group (N) which delineates the relative importance of vapor diffusion flow to viscous flow on the surface is obtained: N = [rho][sub i]D[nu]x/([minus][bar A][pi]). The relative importance of vapor flow increases with the vapor-pressure dependent partial density, [rho][sub i], and diffusivity, D, of the diffusing vapor, the kinematic viscosity of the liquid, [nu], and the distance downstream from the bulk liquid region,more » x, and decreases with the Hamaker constant, 6[pi][bar A]. Using physical properties the modifiers volatile'' and nonvolatile'' can thereby be put in perspective. Changes in the interfacial force field are a function of [bar A]. The spreading velocity due to the vapor diffusion process is obtained and is found to decrease with a decrease in the interfacial force field and the bulk vapor pressure. The infinite stress at the contact line can be easily relieved by evaporation-adsorption in many systems.« less

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.

Mass transfer equation for proteins in very high-pressure liquid chromatography.

PubMed

Gritti, Fabrice; Guiochon, Georges

2009-04-01

The mass transfer kinetics of human insulin was investigated on a 50 mm x 2.1 mm column packed with 1.7 microm BEH-C(18) particles, eluted with a water/acetonitrile/trifluoroacetic acid (TFA) (68/32/0.1, v/v/v) solution. The different contributions to the mass transfer kinetics, e.g., those of longitudinal diffusion, eddy dispersion, the film mass transfer resistance, cross-particle diffusivity, adsorption-desorption kinetics, and transcolumn differential sorption, were incorporated into a general mass transfer equation designed to account for the mass transfer kinetics of proteins under high pressure. More specifically, this equation includes the effects of pore size exclusion, pressure, and temperature on the band broadening of a protein. The flow rate was first increased from 0.001 to 0.250 mL/min, the pressure drop increasing from 2 to 298 bar, and the column being placed in stagnant air at 296.5 K, in order to determine the effective diffusivity of insulin through the porous particles, the mass transfer rate constants, and the adsorption equilibrium constant in the low-pressure range. Then, the column inlet pressure was increased by using capillary flow restrictors downstream the column, at the constant flow rate of 0.03 mL/min. The column temperature was kept uniform by immersing the column in a circulating water bath thermostatted at 298.7 and 323.15 K, successively. The results showed that the surface diffusion coefficient of insulin decreases faster than its bulk diffusion coefficient with increasing average column pressure. This is consistent with the adsorption energy of insulin onto the BEH-C(18) surface increasing strongly with increasing pressure. In contrast, given the precision of the height equivalent to a theoretical plate (HETP) measurement (+/-12%), the adsorption kinetics of insulin appears to be rather independent of the pressure. On average, the adsorption rate constant of insulin is doubled from about 40 to 80 s(-1) when the temperature increases from 298.7 to 323.15 K.

On N. Park's Analytical solution for steady state density- and mixing regime—dependent solute transport in a vertical soil column

NASA Astrophysics Data System (ADS)

Thiele, Michael

1998-04-01

Recently, Park [1996] presented an analytical solution for stationary one-dimensional solute transport in a variable-density fluid flow through a vertical soil column. He used the widespread Bear-Scheidegger dispersion model describing solute mixing as a sum of molecular diffusion and velocity-proportional mechanical dispersion effects. His closed-form implicit concentration and pressure distributions thus allow for a discussion of the combined impact of molecular diffusion and mechanical dispersion in a variable-density environment. Whereas Park only considered the example of vanishing molecular diffusion in detail, both phenomena are taken into account simultaneously in the present study in order to elucidate their different influences on concentration distribution characteristics. The boundary value problem dealt with herein is based on an upward inflow of high-density fluid of constant solute concentration and corresponding outflow of a lower constant concentration fluid at the upper end of the column when dispersivity does not change along the flow path. The thickness of the transition zone between the two fluids appeared to strongly depend on the prevailing share of the molecular diffusion and mechanical dispersion mechanisms. The latter can be characterized by a molecular Peclet number Pe, which here is defined as the ratio of the column outflow velocity multiplied by a characteristic pore size and the molecular diffusion coefficient. For very small values of Pe, when molecular diffusion represents the exclusive mixing process, density differences have no impact on transition zone thicknesses. A relative density-;dependent thickness increases with flow velocities (increasing Pe values) very rapidly compared to the density-independent case, and after having passed a maximum decreases asymptotically to a constant value for the large Peclet number limit when mechanical dispersion is the only mixing mechanism. Hence the special transport problem analyzed gives further evidence for the importance of simultaneously considering molecular diffusion and mechanical dispersion in gravity-affected solute transport in porous media.

Experimental high-velocity missile head injury.

PubMed

Allen, I V; Scott, R; Tanner, J A

1982-09-01

A standardized experimental high-velocity penetrating head-injury model has been produced in which pathological lesions were observed, not only in the wound track but at sites more remote from the track in the hypothalamus, brain stem and cerebellum. Diffuse subarachnoid haemorrhage was common and intraventricular haemorrhage was a constant feature. Other constant histological abnormalities were:L 1. Perivascular "ring' haemorrhages. 2. Perivascular haemorrhage with a surrounding zone of decreased staining intensity. 3. Perivascular increased staining intensity. 4. Areas of decreased staining intensity apparently dissociated from areas of haemorrhage. The pathogenesis of the perivascular lesions is discussed and preliminary studies suggest that these may be the site of early oedema. The implications of this experiment for military surgery and for ballistic protection of the head are discussed.

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

DOE PAGES

Perriot, Romain; Uberuaga, Blas P.; Zamora, Richard J.; ...

2017-09-20

Diffusion in complex oxides is critical to ionic transport, radiation damage evolution, sintering, and aging. In complex oxides such as pyrochlores, anionic diffusion is dramatically affected by cation disorder. However, little is known about how disorder influences cation transport. Here, we report results from classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd 2Ti 2O 7 pyrochlore, on the microsecond timescale. We find that diffusion is slow at low levels of disorder, while higher disorder allows for fast diffusion, which is then accompanied by antisite annihilation and reordering, and thus a slowing of cation transport. Cation diffusivitymore » is therefore not constant, but decreases as the material reorders. We also show that fast cation diffusion is triggered by the formation of a percolation network of antisites. This is in contrast with observations from other complex oxides and disordered media models, suggesting a fundamentally different relation between disorder and mass transport.« less

The Dynamical Evolution of a Tubular Leonid Persistent Train

NASA Astrophysics Data System (ADS)

Jenniskens, Peter; Nugent, David; Plane, John M. C.

The dynamical evolution of the persistent train of a bright Leonid meteor was examined for evidence of the source of the luminosity and the physical conditions in the meteor path. The train consisted of two parallel somewhat diffuse luminous tracks, interpreted as the walls of a tube. A general lack of wind shear along the trail allowed these structures to remain intact for nearly 200 s, from which it was possible to determine that the tubular structure expanded at a near constant 10.5 ms^-1, independent of altitude between 86 and 97 km. An initial fast decrease of train intensity below 90 km was followed by an increase in intensity and then a gradual decrease at longer times, whereas at high altitudes the integrated intensity was nearly constant with time. These results are compared to a model that describes the dynamical evolution of the train by diffusion, following an initial rapid expansion of the hot gaseous trail behind the meteoroid. The train luminosity is produced by O (^1S) emission at 557 nm, driven by elevated atomic O levels produced by the meteor impact, as well as chemiluminescent reactions of the ablated metals Na and Fe with O_3. Ozone is rapidly removed within the train, both by thermal decomposition and catalytic destruction by the metallic species. Hence, the brightest emission occurs at the edge of the train between outwardly diffusing metallic species and inwardly diffusing O_3. Although the model is able to account plausibly for a number of characteristic features of the train evolution, significant discrepancies remain that cannot casily be resolved.

The Dynamical Evolution of A Tubular Leonid Persistent Train

NASA Technical Reports Server (NTRS)

Jenniskens, Peter; Nugent, David; Plane, John M. C.; DeVincenzi, Donald L. (Technical Monitor)

2000-01-01

The dynamical evolution of the persistent train of a bright Leonid meteor was examined for evidence of the source of the luminosity and the physical conditions in the meteor path. The train consisted of two parallel somewhat diffuse luminous tracks, interpreted as the walls of a tube. A general lack of wind shear along the trail allowed these structures to remain intact for nearly 200 s, from which it was possible to determine that the tubular structure expanded at a near constant 10.5 m/s, independent of altitude between 86 and 97 km. An initial fast decrease of train intensity below 90 km was followed by an increase in intensity and then a gradual decrease at longer times, whereas at high attitudes the integrated intensity was nearly constant with time. These results are compared to a model that describes the dynamical evolution of the train by diffusion, following an initial rapid expansion of the hot gaseous trail behind the meteoroid. The train luminosity is produced by O ((sup 1)S) emission at 557 nm, driven by elevated atomic O levels produced by the meteor impact, as well as chemiluminescent reactions of the ablated metals Na and Fe with O3. Ozone is rapidly removed within the train, both by thermal decomposition and catalytic destruction by the metallic species. Hence, the brightest emission occurs at the edge of the train between outwardly diffusing metallic species and inwardly diffusing O3. Although the model is able to account plausibly for a number of characteristic features of the train evolution, significant discrepancies remain that cannot easily be resolved.

Simultaneous measurement for thermal conductivity, diffusivity, and specific heat of methane hydrate bearing sediments recovered from Nankai-Trough wells

NASA Astrophysics Data System (ADS)

Muraoka, M.; Ohtake, M.; Susuki, N.; Yamamoto, Y.; Suzuki, K.; Tsuji, T.

2014-12-01

This study presents the results of the measurements of the thermal constants of natural methane-hydrate-bearing sediments samples recovered from the Tokai-oki test wells (Nankai-Trough, Japan) in 2004. The thermal conductivity, thermal diffusivity, and specific heat of the samples were simultaneously determined using the hot-disk transient method. The thermal conductivity of natural hydrate-bearing sediments decreases slightly with increasing porosity. In addition, the thermal diffusivity of hydrate-bearing sediment decrease as porosity increases. We also used simple models to calculate the thermal conductivity and thermal diffusivity. The results of the distribution model (geometric-mean model) are relatively consistent with the measurement results. In addition, the measurement results are consistent with the thermal diffusivity, which is estimated by dividing the thermal conductivity obtained from the distribution model by the specific heat obtained from the arithmetic mean. In addition, we discuss the relation between the thermal conductivity and mineral composition of core samples in conference. Acknowledgments. This work was financially supported by MH21 Research Consortium for Methane Hydrate Resources in Japan on the National Methane Hydrate Exploitation Program planned by the Ministry of Economy, Trade and Industry.

Diffusion constant of slowly rotating black three-brane

NASA Astrophysics Data System (ADS)

Amoozad, Z.; Sadeghi, J.

2018-01-01

In this paper, we take the slowly rotating black three-brane background and perturb it by introducing a vector gauge field. We find the components of the gauge field through Maxwell equations and Bianchi identities. Using currents and some ansatz we find Fick's first law at long wavelength regime. An interesting result for this non-trivial supergravity background is that the diffusion constant on the stretched horizon which emerges from Fick's first law is a complex constant. The pure imaginary part of the diffusion constant appears because the black three-brane has angular momentum. By taking the static limit of the corresponding black brane the well known diffusion constant will be recovered. On the other hand, from the point of view of the Fick's second law, we have the dispersion relation ω = - iDq2 and we found a damping of hydrodynamical flow in the holographically dual theory. Existence of imaginary term in the diffusion constant introduces an oscillating propagation of the gauge field in the dual field theory.

Numerical Evaluation of Lateral Diffusion Inside Diffusive Gradients in Thin Films Samplers

PubMed Central

2015-01-01

Using numerical simulation of diffusion inside diffusive gradients in thin films (DGT) samplers, we show that the effect of lateral diffusion inside the sampler on the solute flux into the sampler is a nonlinear function of the diffusion layer thickness and the physical sampling window size. In contrast, earlier work concluded that this effect was constant irrespective of parameters of the sampler geometry. The flux increase caused by lateral diffusion inside the sampler was determined to be ∼8.8% for standard samplers, which is considerably lower than the previous estimate of ∼20%. Lateral diffusion is also propagated to the diffusive boundary layer (DBL), where it leads to a slightly stronger decrease in the mass uptake than suggested by the common 1D diffusion model that is applied for evaluating DGT results. We introduce a simple correction procedure for lateral diffusion and demonstrate how the effect of lateral diffusion on diffusion in the DBL can be accounted for. These corrections often result in better estimates of the DBL thickness (δ) and the DGT-measured concentration than earlier approaches and will contribute to more accurate concentration measurements in solute monitoring in waters. PMID:25877251

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

Motion of kinesin in a viscoelastic medium

NASA Astrophysics Data System (ADS)

Knoops, Gert; Vanderzande, Carlo

2018-05-01

Kinesin is a molecular motor that transports cargo along microtubules. The results of many in vitro experiments on kinesin-1 are described by kinetic models in which one transition corresponds to the forward motion and subsequent binding of the tethered motor head. We argue that in a viscoelastic medium like the cytosol of a cell this step is not Markov and has to be described by a nonexponential waiting time distribution. We introduce a semi-Markov kinetic model for kinesin that takes this effect into account. We calculate, for arbitrary waiting time distributions, the moment generating function of the number of steps made, and determine from this the average velocity and the diffusion constant of the motor. We illustrate our results for the case of a waiting time distribution that is Weibull. We find that for realistic parameter values, viscoelasticity decreases the velocity and the diffusion constant, but increases the randomness (or Fano factor).

Removal of humic acid from aqueous solution using dual PMMA/PVDF composite nanofiber: kinetics study

NASA Astrophysics Data System (ADS)

Zulfikar, M. A.; Afrianingsih, I.; Bahri, A.; Nasir, M.; Alni, A.; Setiyanto, H.

2018-05-01

The removal of humic acid from aqueous solution using dual poly(methyl methacrylate)/polyvinyl difluoride composite nanofiber under the influence of concentration has been studied. The experiments were performed using humic acid (HA) as an adsorbate at concentration in the range of 50-200 mg/L. Pseudo-first-order, pseudo-second-order, and intra-particle diffusion models were used to describe the kinetic data and the rate constants were evaluated. It was observed that the amount of humic acid removed decrease with increasing concentration. The kinetic study revealed that pseudo-second order model fitted well the kinetic data, while the external diffusion or boundary layer diffusion was the main rate determining step in the removal process.

Self-diffusion in a system of interacting Langevin particles

NASA Astrophysics Data System (ADS)

Dean, D. S.; Lefèvre, A.

2004-06-01

The behavior of the self-diffusion constant of Langevin particles interacting via a pairwise interaction is considered. The diffusion constant is calculated approximately within a perturbation theory in the potential strength about the bare diffusion constant. It is shown how this expansion leads to a systematic double expansion in the inverse temperature β and the particle density ρ . The one-loop diagrams in this expansion can be summed exactly and we show that this result is exact in the limit of small β and ρβ constants. The one-loop result can also be resummed using a semiphenomenological renormalization group method which has proved useful in the study of diffusion in random media. In certain cases the renormalization group calculation predicts the existence of a diverging relaxation time signaled by the vanishing of the diffusion constant, possible forms of divergence coming from this approximation are discussed. Finally, at a more quantitative level, the results are compared with numerical simulations, in two dimensions, of particles interacting via a soft potential recently used to model the interaction between coiled polymers.

Thermal conditions influence changes in body temperature induced by intragastric administration of capsaicin in mice.

PubMed

Mori, Noriyuki; Urata, Tomomi; Fukuwatari, Tsutomu

2016-08-01

Capsaicin has been reported to have unique thermoregulatory actions. However, changes in core temperature after the administration of capsaicin are a controversial point. Therefore, we investigated the effects of environmental thermal conditions on changes in body temperature caused by capsaicin in mice. We showed that intragastric administration of 10 and 15 mg/kg capsaicin increased tail temperature and decreased colonic temperatures in the core temperature (CT)-constant and CT-decreasing conditions. In the CT-increasing condition, 15 mg/kg capsaicin increased tail temperature and decreased colonic temperature. However, 10 mg/kg capsaicin increased colonic temperature. Furthermore, the amount of increase in tail temperature was greater in the CT-decreasing condition and lower in the CT-increasing condition, compared with that of the CT-constant condition. These findings suggest that the changes in core temperature were affected by the environmental thermal conditions and that preliminary thermoregulation state might be more important than the constancy of temperature to evaluate the effects of heat diffusion and thermogensis.

Motoneuron membrane potentials follow a time inhomogeneous jump diffusion process.

PubMed

Jahn, Patrick; Berg, Rune W; Hounsgaard, Jørn; Ditlevsen, Susanne

2011-11-01

Stochastic leaky integrate-and-fire models are popular due to their simplicity and statistical tractability. They have been widely applied to gain understanding of the underlying mechanisms for spike timing in neurons, and have served as building blocks for more elaborate models. Especially the Ornstein-Uhlenbeck process is popular to describe the stochastic fluctuations in the membrane potential of a neuron, but also other models like the square-root model or models with a non-linear drift are sometimes applied. Data that can be described by such models have to be stationary and thus, the simple models can only be applied over short time windows. However, experimental data show varying time constants, state dependent noise, a graded firing threshold and time-inhomogeneous input. In the present study we build a jump diffusion model that incorporates these features, and introduce a firing mechanism with a state dependent intensity. In addition, we suggest statistical methods to estimate all unknown quantities and apply these to analyze turtle motoneuron membrane potentials. Finally, simulated and real data are compared and discussed. We find that a square-root diffusion describes the data much better than an Ornstein-Uhlenbeck process with constant diffusion coefficient. Further, the membrane time constant decreases with increasing depolarization, as expected from the increase in synaptic conductance. The network activity, which the neuron is exposed to, can be reasonably estimated to be a threshold version of the nerve output from the network. Moreover, the spiking characteristics are well described by a Poisson spike train with an intensity depending exponentially on the membrane potential.

Characterization of spinal cord white matter by suppressing signal from hindered space. A Monte Carlo simulation and an ex vivo ultrahigh-b diffusion-weighted imaging study.

PubMed

Sapkota, Nabraj; Yoon, Sook; Thapa, Bijaya; Lee, YouJung; Bisson, Erica F; Bowman, Beth M; Miller, Scott C; Shah, Lubdha M; Rose, John W; Jeong, Eun-Kee

2016-11-01

Signal measured from white matter in diffusion-weighted imaging is difficult to interpret because of the heterogeneous structure of white matter. Characterization of the white matter will be straightforward if the signal contributed from the hindered space is suppressed and purely restricted signal is analyzed. In this study, a Monte Carlo simulation (MCS) of water diffusion in white matter was performed to understand the behavior of the diffusion-weighted signal in white matter. The signal originating from the hindered space of an excised pig cervical spinal cord white matter was suppressed using the ultrahigh-b radial diffusion-weighted imaging. A light microscopy image of a section of white matter was obtained from the excised pig cervical spinal cord for the MCS. The radial diffusion-weighted signals originating from each of the intra-axonal, extra-axonal, and total spaces were studied using the MCS. The MCS predicted that the radial diffusion-weighted signal remains almost constant in the intra-axonal space and decreases gradually to about 2% of its initial value in the extra-axonal space when the b-value is increased to 30,000s/mm 2 . The MCS also revealed that the diffusion-weighted signal for a b-value greater than 20,000s/mm 2 is mostly from the intra-axonal space. The decaying behavior of the signal-b curve obtained from ultrahigh-b diffusion-weighted imaging (b max ∼30,000s/mm 2 ) of the excised pig cord was very similar to the decaying behavior of the total signal-b curve synthesized in the MCS. A mono-exponential plus constant fitting of the signal-b curve obtained from a white matter pixel estimated the values of constant fraction and apparent diffusion coefficient of decaying fraction as 0.32±0.05 and (0.16±0.01)×10 -3 mm 2 /s, respectively, which agreed well with the results of the MCS. The signal measured in the ultrahigh-b region (b>20,000s/mm 2 ) is mostly from the restricted (intra-axonal) space. Integrity and intactness of the axons can be evaluated by assessing the remaining signal in the ultrahigh-b region. Published by Elsevier Inc.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

PubMed

Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

2017-10-24

The loading-dependent diffusion behavior of CH 4 , CO 2 , SO 2 , and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient D i of CH 4 molecules decreases sharply and monotonically with the loading while those of both CO 2 and SO 2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH 4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO 2 (or SO 2 ) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO 2 (or SO 2 ) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH 4, CO 2 , and SO 2 binary mixtures in ZIF-10, only associated with some HB competition between CO 2 and SO 2 molecules in the case of the CO 2 /SO 2 mixture.

Dynamic Stability of the Rate, State, Temperature, and Pore Pressure Friction Model at a Rock Interface

NASA Astrophysics Data System (ADS)

Sinha, Nitish; Singh, Arun K.; Singh, Trilok N.

2018-05-01

In this article, we study numerically the dynamic stability of the rate, state, temperature, and pore pressure friction (RSTPF) model at a rock interface using standard spring-mass sliding system. This particular friction model is a basically modified form of the previously studied friction model namely the rate, state, and temperature friction (RSTF). The RSTPF takes into account the role of thermal pressurization including dilatancy and permeability of the pore fluid due to shear heating at the slip interface. The linear stability analysis shows that the critical stiffness, at which the sliding becomes stable to unstable or vice versa, increases with the coefficient of thermal pressurization. Critical stiffness, on the other hand, remains constant for small values of either dilatancy factor or hydraulic diffusivity, but the same decreases as their values are increased further from dilatancy factor (˜ 10^{ - 4} ) and hydraulic diffusivity (˜ 10^{ - 9} {m}2 {s}^{ - 1} ) . Moreover, steady-state friction is independent of the coefficient of thermal pressurization, hydraulic diffusivity, and dilatancy factor. The proposed model is also used for predicting time of failure of a creeping interface of a rock slope under the constant gravitational force. It is observed that time of failure decreases with increase in coefficient of thermal pressurization and hydraulic diffusivity, but the dilatancy factor delays the failure of the rock fault under the condition of heat accumulation at the creeping interface. Moreover, stiffness of the rock-mass also stabilizes the failure process of the interface as the strain energy due to the gravitational force accumulates in the rock-mass before it transfers to the sliding interface. Practical implications of the present study are also discussed.

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions.

PubMed

Kann, Z R; Skinner, J L

2014-09-14

Non-polarizable models for ions and water quantitatively and qualitatively misrepresent the salt concentration dependence of water diffusion in electrolyte solutions. In particular, experiment shows that the water diffusion coefficient increases in the presence of salts of low charge density (e.g., CsI), whereas the results of simulations with non-polarizable models show a decrease of the water diffusion coefficient in all alkali halide solutions. We present a simple charge-scaling method based on the ratio of the solvent dielectric constants from simulation and experiment. Using an ion model that was developed independently of a solvent, i.e., in the crystalline solid, this method improves the water diffusion trends across a range of water models. When used with a good-quality water model, e.g., TIP4P/2005 or E3B, this method recovers the qualitative behaviour of the water diffusion trends. The model and method used were also shown to give good results for other structural and dynamic properties including solution density, radial distribution functions, and ion diffusion coefficients.

Modeling experimental stable isotope results from CO2 adsorption and diffusion experiments

NASA Astrophysics Data System (ADS)

Larson, T. E.

2012-12-01

Transport of carbon dioxide through porous media can be affected by diffusion, advection and adsorption processes. Developing new tools to understand which of these processes dominates migration of CO2 or other gases in the subsurface is important to a wide range of applications including CO2 storage. Whereas advection rates are not affected by isotope substitution in CO2, adsorption and diffusion constants are. For example, differences in the binary diffusion constant calculated between C12O2-He and C13O2-He results in a carbon isotope fractionation whereby the front of the chromatographic peak is enriched in carbon-12 and the tail of the peak is enriched in carbon-13. Interestingly, adsorption is shown to have an opposite, apparent inverse affect whereby the lighter isotopologues of CO2 are preferentially retained by the chromatographic column and the heavier isotopologues are eluted first. This apparent inverse chromatographic effect has been ascribed to Van der Waals dispersion forces. Smaller molar volumes of the heavier isotopologues resulting from increased bond strength (shorter bond length) effectively decreases Van der Waals forces in heavier isotopologues compared to lighter isotopologues. Here we discuss the possible application of stable isotope values measured across chromatographic peaks to differentiate diffusion-dominated from adsorption-dominated transport processes for CO2. Separate 1-dimensional flow-through columns were packed with quartz and illite, and one remained empty. Dry helium was used as a carrier gas. Constant flow rate, temperature and column pressure were maintained. After background CO2 concentrations were minimized and constant, a sustained pulse of CO2 was injected at the head of the column and the effluent was sampled at 4 minute intervals for CO2 concentration, and carbon and oxygen isotope ratios. The quartz-sand packed and empty columns resulted in similar trends in concentration and isotope ratios whereby CO2 concentrations steadily increased and became constant after two pore volumes of CO2 flushed through the column. Carbon and oxygen isotope values of the front of the peak (first pore volume) are 2‰ and 5‰ lower than the injected CO2 values, respectively. These results are fit very well using a mass transfer model that only includes binary diffusion between CO2 and helium that account for isotope substitution in the reduced mass coefficient. In contrast to these diffusion-dominated systems, CO2 break through curves from the illite packed column show strong adsorption effects that include a +180‰ increase in the carbon isotope ratio at the front of the peak followed by a 20‰ decrease. Up to 20 pore volumes of CO2 were flushed through the column before the carbon and oxygen isotope values stabilized to their starting values. These adsorption effects cannot be modeled using mass isotope effects alone, and instead must include additional parameters such as volume effects. These results demonstrate the importance of understanding the isotopic effects of CO2 in different substrates, and potentially offers a tracer tool that can be used to quantify surface area, transport distance, and surface reactivity of CO2. Additional applications may include more affectively determining transfer rates of CO2 across low permeability zones.

DCE-MRI-Derived Volume Transfer Constant (Ktrans) and DWI Apparent Diffusion Coefficient as Predictive Markers of Short- and Long-Term Efficacy of Chemoradiotherapy in Patients With Esophageal Cancer.

PubMed

Ye, Zhi-Min; Dai, Shu-Jun; Yan, Feng-Qin; Wang, Lei; Fang, Jun; Fu, Zhen-Fu; Wang, Yue-Zhen

2018-01-01

This study aimed to evaluate both the short- and long-term efficacies of chemoradiotherapy in relation to the treatment of esophageal cancer . This was achieved through the use of dynamic contrast-enhanced magnetic resonance imaging-derived volume transfer constant and diffusion weighted imaging-derived apparent diffusion coefficient . Patients with esophageal cancer were assigned into the sensitive and resistant groups based on respective efficacies in chemoradiotherapy. Dynamic contrast-enhanced magnetic resonance imaging and diffusion weighted imaging were used to measure volume transfer constant and apparent diffusion coefficient, while computed tomography was used to calculate tumor size reduction rate. Pearson correlation analyses were conducted to analyze correlation between volume transfer constant, apparent diffusion coefficient, and the tumor size reduction rate. Receiver operating characteristic curve was constructed to analyze the short-term efficacy of volume transfer constant and apparent diffusion coefficient, while Kaplan-Meier curve was employed for survival rate analysis. Cox proportional hazard model was used for the risk factors for prognosis of patients with esophageal cancer. Our results indicated reduced levels of volume transfer constant, while increased levels were observed in ADC min , ADC mean , and ADC max following chemoradiotherapy. A negative correlation was determined between ADC min , ADC mean , and ADC max , as well as in the tumor size reduction rate prior to chemoradiotherapy, whereas a positive correlation was uncovered postchemoradiotherapy. Volume transfer constant was positively correlated with tumor size reduction rate both before and after chemoradiotherapy. The 5-year survival rate of patients with esophageal cancer having high ADC min , ADC mean , and ADC max and volume transfer constant before chemoradiotherapy was greater than those with respectively lower values. According to the Cox proportional hazard model, ADC mean , clinical stage, degree of differentiation, and tumor stage were all confirmed as being independent risk factors in regard to the prognosis of patients with EC. The findings of this study provide evidence suggesting that volume transfer constant and apparent diffusion coefficient as being tools allowing for the evaluation of both the short- and long-term efficacies of chemoradiotherapy esophageal cancer treatment.

Spectral separation of gaseous fluorocarbon mixtures and measurement of diffusion constants by 19F gas phase DOSY NMR.

PubMed

Marchione, Alexander A; McCord, Elizabeth F

2009-11-01

Diffusion-ordered (DOSY) NMR techniques have for the first time been applied to the spectral separation of mixtures of fluorinated gases by diffusion rates. A mixture of linear perfluoroalkanes from methane to hexane was readily separated at 25 degrees C in an ordinary experimental setup with standard DOSY pulse sequences. Partial separation of variously fluorinated ethanes was also achieved. The constants of self-diffusion of a set of pure perfluoroalkanes were obtained at pressures from 0.25 to 1.34 atm and temperatures from 20 to 122 degrees C. Under all conditions there was agreement within 20% of experimental self-diffusion constant D and values calculated by the semiempirical Fuller method.

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.)

The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Paul, Subrata; Paul, Sandip

2013-07-01

Molecular dynamics simulations were carried out to investigate the influences of aqueous trehalose solution on the hydrophobic interactions between neopentane molecules. In this study, we consider six different trehalose concentrations ranging from 0% to 56%. We observe that with increasing trehalose concentration the dispersion of solute neopentane takes place. The neopentane-neopentane association constant value decreases with addition of trehalose. Our preferential interaction calculations suggest that with increasing trehalose concentration neopentane interacts preferentially with water over trehalose. Site-site neopentane-trehalose rdfs indicate that trehalose molecules are expelled out from the neopentane surface. Also observed are (i) trehalose induced second shell collapse of water network (ii) decrease in average number of water-water and water-trehalose hydrogen bonds with increasing trehalose concentration. We also find that addition of trehalose decreases the translational motion of all the solution species. The decrease in diffusion coefficient value is more pronounced for trehalose. We, further, observe that the ratio of the diffusion coefficient values of water and trehalose increases with increasing trehalose concentration.

Use of cellulose-based wastes for adsorption of dyes from aqueous solutions.

PubMed

Annadurai, Gurusamy; Juang, Ruey-Shin; Lee, Duu-Jong

2002-06-10

Low-cost banana and orange peels were prepared as adsorbents for the adsorption of dyes from aqueous solutions. Dye concentration and pH were varied. The adsorption capacities for both peels decreased in the order methyl orange (MO) > methylene blue (MB) > Rhodamine B (RB) > Congo red (CR) > methyl violet (MV) > amido black 10B (AB). The isotherm data could be well described by the Freundlich and Langmuir equations in the concentration range of 10-120 mg/l. An alkaline pH was favorable for the adsorption of dyes. Based on the adsorption capacity, it was shown that banana peel was more effective than orange peel. Kinetic parameters of adsorption such as the Langergren rate constant and the intraparticle diffusion rate constant were determined. For the present adsorption process intraparticle diffusion of dyes within the particle was identified to be rate limiting. Both peel wastes were shown to be promising materials for adsorption removal of dyes from aqueous solutions.

Exact diffusion constant in a lattice-gas wind-tree model on a Bethe lattice

NASA Astrophysics Data System (ADS)

Zhang, Guihua; Percus, J. K.

1992-02-01

Kong and Cohen [Phys. Rev. B 40, 4838 (1989)] obtained the diffusion constant of a lattice-gas wind-tree model in the Boltzmann approximation. The result is consistent with computer simulations for low tree concentration. In this Brief Report we find the exact diffusion constant of the model on a Bethe lattice, which turns out to be identical with the Kong-Cohen and Gunn-Ortuño results. Our interpretation is that the Boltzmann approximation is exact for this type of diffusion on a Bethe lattice in the same sense that the Bethe-Peierls approximation is exact for the Ising model on a Bethe lattice.

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.

An improved procedure for determining grain boundary diffusion coefficients from averaged concentration profiles

NASA Astrophysics Data System (ADS)

Gryaznov, D.; Fleig, J.; Maier, J.

2008-03-01

Whipple's solution of the problem of grain boundary diffusion and Le Claire's relation, which is often used to determine grain boundary diffusion coefficients, are examined for a broad range of ratios of grain boundary to bulk diffusivities Δ and diffusion times t. Different reasons leading to errors in determining the grain boundary diffusivity (DGB) when using Le Claire's relation are discussed. It is shown that nonlinearities of the diffusion profiles in lnCav-y6/5 plots and deviations from "Le Claire's constant" (-0.78) are the major error sources (Cav=averaged concentration, y =coordinate in diffusion direction). An improved relation (replacing Le Claire's constant) is suggested for analyzing diffusion profiles particularly suited for small diffusion lengths (short times) as often required in diffusion experiments on nanocrystalline materials.

Extensions to the instantaneous normal mode analysis of cluster dynamics: Diffusion constants and the role of rotations in clusters

NASA Astrophysics Data System (ADS)

Adams, John E.; Stratt, Richard M.

1990-08-01

For the instantaneous normal mode analysis method to be generally useful in studying the dynamics of clusters of arbitrary size, it ought to yield values of atomic self-diffusion constants which agree with those derived directly from molecular dynamics calculations. The present study proposes that such agreement indeed can be obtained if a sufficiently sophisticated formalism for computing the diffusion constant is adopted, such as the one suggested by Madan, Keyes, and Seeley [J. Chem. Phys. 92, 7565 (1990)]. In order to implement this particular formalism, however, we have found it necessary to pay particular attention to the removal from the computed spectra of spurious rotational contributions. The utility of the formalism is demonstrated via a study of small argon clusters, for which numerous results generated using other approaches are available. We find the same temperature dependence of the Ar13 self-diffusion constant that Beck and Marchioro [J. Chem. Phys. 93, 1347 (1990)] do from their direct calculation of the velocity autocorrelation function: The diffusion constant rises quickly from zero to a liquid-like value as the cluster goes through (the finite-size equivalent of) the melting transition.

Graphene nanoplatelets: Thermal diffusivity and thermal conductivity by the flash method

NASA Astrophysics Data System (ADS)

Potenza, M.; Cataldo, A.; Bovesecchi, G.; Corasaniti, S.; Coppa, P.; Bellucci, S.

2017-07-01

The present work deals with the measurement of thermo-physical properties of a freestanding sheet of graphene (thermal diffusivity and thermal conductivity), and their dependence on sample density as result of uniform mechanical compression. Thermal diffusivity of graphene nano-platelets (thin slabs) was measured by the pulse flash method. Obtained response data were processed with a specifically developed least square data processing algorithm. GNP specific heat was assumed from literature and thermal conductivity derived from thermal diffusivity, specific heat and density. Obtained results show a significant difference with respect to other porous media: the thermal diffusivity decreases as the density increases, while thermal conductivity increases for low and high densities, and remain fairly constant for the intermediate range. This can be explained by the very high thermal conductivity values reached by the nano-layers of graphene and the peculiar arrangement of platelets during the compression applied to the samples to get the desired density. Due to very high thermal conductivity of graphene layers, the obtained results show that thermal conductivity of conglomerates increases when there is an air reduction due to compression, and consequent density increases, with the number of contact points between platelets also increased. In the intermediate range (250 ≤ ρ ≤ 700 kg.m-3) the folding of platelets reduces density, without increasing the contact points of platelets, so thermal conductivity can slightly decrease.

Double-spin-echo diffusion weighting with a modified eddy current adjustment.

PubMed

Finsterbusch, Jürgen

2010-04-01

Magnetic field inhomogeneities like eddy current-related gradient fields cause geometric distortions in echo-planar imaging (EPI). This in particular affects diffusion-weighted imaging where these distortions vary with the direction of the diffusion weighting and hamper the accurate determination of diffusion parameters. The double-spin-echo preparation often used aims to reduce the cumulative eddy current effect by adjusting the diffusion-weighting gradient pulse durations to the time constant of the dominant eddy current contribution. However, eddy currents with a variety of time constants may be present and cause residual distortions. Here, a modification is proposed where the two bipolar gradient pairs of the preparation are adjusted independently to different time constants. At the expense of a slightly prolonged echo time, residual geometric distortions and correspondingly increased values of the diffusion anisotropy can be reduced as is demonstrated in phantoms and the human brain. Thus, it may help to improve the reliability of diffusion-weighted EPI. Copyright 2010 Elsevier Inc. All rights reserved.

High-Temperature Thermal Diffusivity Measurements of Silicate Glasses

NASA Astrophysics Data System (ADS)

Pertermann, M.; Hofmeister, A. M.; Whittington, A. G.; Spera, F. J.; Zayac, J.

2005-12-01

Transport of heat in geologically relevant materials is of great interest because of its key role in heat transport, magmatism and volcanic activity on Earth. To better understand the thermal properties of magmatic materials at high temperatures, we measured the thermal diffusivity of four synthetic end-member silicate glasses with the following compositions: albite (NaAlSi3O8), orthoclase (KAlSi3O8), anorthite (CaAl2Si2O8), and diopside (CaMgSi2O6). Thermal diffusivity measurements were conducted with the laser-flash technique and data were acquired from room temperature to a maximum temperature near 1100°C, depending on the glass transition temperature. The presence of sub-mm sized bubbles in one of the orthoclase samples had no discernable effect on measured diffusivities. At room temperature, the three feldspar-type glasses have thermal diffusivity (D) values of 0.58-0.61 mm2/s, whereas the diopside glass has 0.52 mm2/s. With increasing temperature, D decreases by 5-10% (relative) for all samples and becomes virtually constant at intermediate temperatures. At higher temperatures, the anorthite and diopside glasses exhibit significant drops in thermal diffusivity over a 50-100°C interval, correlating with previously published heat capacity changes near the glass transition for these compositions. For anorthite, D (in mm2/s) decreases from 0.48 at 750-860°C to 0.36 at 975-1075°C; for diopside, D changes from 0.42 at 630-750°C to 0.30 at 850-910°C, corresponding to relative drops of 24 and 29%, respectively. Albite and orthoclase glasses do not exhibit this change and also lack significant changes in heat capacity near the glass transition. Instead, D is constant at 400-800°C for albite, and for orthoclase values go through a minimum at 500-600°C before increasing slightly towards 1100°C but it never exceeds the room temperature D. Our data on thermal diffusivity correlate closely with other thermophysical properties. Thus, at least in case of simple compositions, measurement of thermal diffusivity of glasses above the glass transition may closely approximate the behavior of magmatic liquids. For the orthoclase composition, our new data show that the thermal diffusivity of glass in the range of 20-1100°C is clearly lower than that of orthoclase single crystals (Hoefer and Schilling, 2002, Phys Chem Minerals, 29, 571-584).

Identical activation volumes of dislocation mobility in the [100](010) and [001](010) slip systems in natural olivine

NASA Astrophysics Data System (ADS)

Wang, Lin; Blaha, Stephan; Kawazoe, Takaaki; Miyajima, Nobuyoshi; Katsura, Tomoo

2017-03-01

Dislocation recovery experiments were performed on predeformed olivine single crystals at pressures of 2, 7 and 12 GPa and a constant temperature of 1650 K to determine the pressure dependence of the annihilation rate constants for [100](010) edge dislocation (a dislocation) and [001](010) screw dislocation (c dislocation). The constants of both types of dislocations are comparable within 0.3 orders of magnitude. The activation volumes of a and c dislocations are small and identical within error: 2.7 ± 0.2 and 2.5 ± 0.9 cm3/mol, respectively. These values are slightly larger and smaller than those of Si lattice and grain-boundary diffusions in olivine, respectively. The small and identical activation volumes for the a and c dislocations suggest that the pressure-induced fabric transition is unlikely in the asthenosphere. The decrease in seismic anisotropy with depth down in the asthenosphere may be caused by the fabric transition from A type or B type to AG type with decreasing stress with depth.

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.

Intracellular diffusion in the presence of mobile buffers. Application to proton movement in muscle.

PubMed

Irving, M; Maylie, J; Sizto, N L; Chandler, W K

1990-04-01

Junge and McLaughlin (1987) derived an expression for the apparent diffusion constant of protons in the presence of both mobile and immobile buffers. Their derivation applies only to cases in which the values of pH are considerably greater than the largest pK of the individual buffers, a condition that is not expected to hold in skeletal muscle or many other cell types. Here we show that, if the pH gradients are small, the same expression for the apparent diffusion constant of protons can be derived without such constraints on the values of the pK's. The derivation is general and can be used to estimate the apparent diffusion constant of any substance that diffuses in the presence of both mobile and immobile buffers. The apparent diffusion constant of protons is estimated to be 1-2 x 10(-6) cm2/s at 18 degrees C inside intact frog twitch muscle fibers. It may be smaller inside cut fibers, owing to a reduction in the concentration of mobile myoplasmic buffers, so that in this preparation a pH gradient, if established within a sarcomere following action potential stimulation, could last 10 ms or longer after stimulation ceased.

Renormalization group analysis of anisotropic diffusion in turbulent shear flows

NASA Technical Reports Server (NTRS)

Rubinstein, Robert; Barton, J. Michael

1991-01-01

The renormalization group is applied to compute anisotropic corrections to the scalar eddy diffusivity representation of turbulent diffusion of a passive scalar. The corrections are linear in the mean velocity gradients. All model constants are computed theoretically. A form of the theory valid at arbitrary Reynolds number is derived. The theory applies only when convection of the velocity-scalar correlation can be neglected. A ratio of diffusivity components, found experimentally to have a nearly constant value in a variety of shear flows, is computed theoretically for flows in a certain state of equilibrium. The theoretical value is well within the fairly narrow range of experimentally observed values. Theoretical predictions of this diffusivity ratio are also compared with data from experiments and direct numerical simulations of homogeneous shear flows with constant velocity and scalar gradients.

Optical properties change in Te diffused As{sub 50}Se{sub 50} chalcogenide thin film

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

Naik, Ramakanta; Behera, M.; Panda, R.

2016-05-23

In the present report, we present the effect of Te diffusion into As{sub 50}Se{sub 50} thin film which changes the optical properties. The Te/As{sub 50}Se{sub 50} film was irradiated by a laser beam of 532 nm to study the diffusion mechanism due to photo induced effect. The As{sub 50}Se{sub 50}, Te/As{sub 50}Se{sub 50} films show a completely amorphous nature from X-ray diffraction study. A non direct transition was found for these films on the basis of optical transmission data carried out by Fourier Transform infrared Spectroscopy. The optical bandgap is found to be decreased with Te deposition and photo darkeningmore » phenomena is observed for the diffused film. The change in the optical constants are well supported by the corresponding change in different types of bonds which are being studied by X-ray photoelectron spectroscopy.« less

Inter-atomic force constants of BaF{sub 2} by diffuse neutron scattering measurement

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

Sakuma, Takashi, E-mail: sakuma@mx.ibaraki.ac.jp; Makhsun,; Sakai, Ryutaro

2015-04-16

Diffuse neutron scattering measurement on BaF{sub 2} crystals was performed at 10 K and 295 K. Oscillatory form in the diffuse scattering intensity of BaF{sub 2} was observed at 295 K. The correlation effects among thermal displacements of F-F atoms were obtained from the analysis of oscillatory diffuse scattering intensity. The force constants among neighboring atoms in BaF{sub 2} were determined and compared to those in ionic crystals and semiconductors.

A first-passage scheme for determination of overall rate constants for non-diffusion-limited suspensions

NASA Astrophysics Data System (ADS)

Lu, Shih-Yuan; Yen, Yi-Ming

2002-02-01

A first-passage scheme is devised to determine the overall rate constant of suspensions under the non-diffusion-limited condition. The original first-passage scheme developed for diffusion-limited processes is modified to account for the finite incorporation rate at the inclusion surface by using a concept of the nonzero survival probability of the diffusing entity at entity-inclusion encounters. This nonzero survival probability is obtained from solving a relevant boundary value problem. The new first-passage scheme is validated by an excellent agreement between overall rate constant results from the present development and from an accurate boundary collocation calculation for the three common spherical arrays [J. Chem. Phys. 109, 4985 (1998)], namely simple cubic, body-centered cubic, and face-centered cubic arrays, for a wide range of P and f. Here, P is a dimensionless quantity characterizing the relative rate of diffusion versus surface incorporation, and f is the volume fraction of the inclusion. The scheme is further applied to random spherical suspensions and to investigate the effect of inclusion coagulation on overall rate constants. It is found that randomness in inclusion arrangement tends to lower the overall rate constant for f up to the near close-packing value of the regular arrays because of the inclusion screening effect. This screening effect turns stronger for regular arrays when f is near and above the close-packing value of the regular arrays, and consequently the overall rate constant of the random array exceeds that of the regular array. Inclusion coagulation too induces the inclusion screening effect, and leads to lower overall rate constants.

Influence of post exposure bake time on EUV photoresist RLS trade-off

NASA Astrophysics Data System (ADS)

Vesters, Yannick; De Simone, Danilo; De Gendt, Stefan

2017-03-01

To achieve high volume manufacturing, EUV photoresists need to push back the "RLS trade-off" by simultaneously improving Resolution, Line-Width Roughness and Sensitivity (exposure dose). Acid diffusion in chemically amplified resist is known to impact these performances. This work studies the diffusion of acid in chemically amplified resist by varying the post exposure bake duration while monitoring the evolution of CD and LWR for 6 chemically amplified EUV photoresists (CAR). We observed a first regime where both CD and LWR quickly decrease during the first 30s of post exposure bake (PEB). This can be related to the deprotection reaction taking place in the exposed part of the resist. After 60s the decrease in CD and LWR slows down significantly, likely related to a regime of acid diffusion from exposed to unexposed region, and acid-quencher neutralization at the interface of these two regions. We tested two resists with different protecting group and the one having lower activation energy shows a faster CD change in the second regime, resulting in a worsening of LWR for longer PEB time. On the contrary, a resist with a high quencher loading shows reduced net diffusion of acid towards the unexposed region and controls the resist edge profile. In other words longer PEB does not degrade LWR, but as it reduces the line CD, sensitivity is impacted. With an appropriate ratio selection of quencher to PAG, an EUV dose reduction of up to 12% can be achieved with a change from a standard 60 second to a 240 second PEB time, while keeping LWR and resolution constant and therefore pushing the RLS performances. Finally, we confirmed that the observations on positive tone development (PTD) resist could be applied to negative tone development (NTD) resist: with a high quencher NTD resist we observed a dose reduction of 8% for longer PEB time, keeping LWR and resolution constant.

Charged BTZ-like black hole solutions and the diffusivity-butterfly velocity relation

NASA Astrophysics Data System (ADS)

Ge, Xian-Hui; Sin, Sang-Jin; Tian, Yu; Wu, Shao-Feng; Wu, Shang-Yu

2018-01-01

We show that there exists a class of charged BTZ-like black hole solutions in Lifshitz spacetime with a hyperscaling violating factor. The charged BTZ black hole is characterized by a charge-dependent logarithmic term in the metric function. As concrete examples, we give five such charged BTZ-like black hole solutions and the standard charged BTZ metric can be regarded as a special instance of them. In order to check the recent proposed universal relations between diffusivity and the butterfly velocity, we first compute the diffusion constants of the standard charged BTZ black holes and then extend our calculation to arbitrary dimension d, exponents z and θ. Remarkably, the case d = θ and z = 2 is a very special in that the charge diffusion D c is a constant and the energy diffusion D e might be ill-defined, but v B 2 τ diverges. We also compute the diffusion constants for the case that the DC conductivity is finite but in the absence of momentum relaxation.

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.

Small-Scale Features in Pulsating Aurora

NASA Technical Reports Server (NTRS)

Jones, Sarah; Jaynes, Allison N.; Knudsen, David J.; Trondsen, Trond; Lessard, Marc

2011-01-01

A field study was conducted from March 12-16, 2002 using a narrow-field intensified CCD camera installed at Churchill, Manitoba. The camera was oriented along the local magnetic zenith where small-scale black auroral forms are often visible. This analysis focuses on such forms occurring within a region of pulsating aurora. The observations show black forms with irregular shape and nonuniform drift with respect to the relatively stationary pulsating patches. The pulsating patches occur within a diffuse auroral background as a modulation of the auroral brightness in a localized region. The images analyzed show a decrease in the brightness of the diffuse background in the region of the pulsating patch at the beginning of the offphase of the modulation. Throughout the off phase the brightness of the diffuse aurora gradually increases back to the average intensity. The time constant for this increase is measured as the first step toward determining the physical process.

The influence of double-diffusive processes on the melting of ice in the Arctic Ocean: laboratory analogue experiments and their interpretation

NASA Astrophysics Data System (ADS)

Turner, J. S.; Veronis, G.

2004-03-01

This study has been motivated by two oceanographic observations: an increased rate of melting of sea ice in the Arctic Ocean, and the advance of an anomalously warm tongue of Atlantic water across the Arctic below the halocline over the last few decades. A series of laboratory experiments has been carried out in order to explore the physical principles underlying these phenomena, and the possibility that the extra heating at depth is responsible for the enhanced melting rate. A tank was filled with salt solution having various constant vertical density gradients. A block of ice one third of the length of the tank was floated on the surface at one end, and the rest of the surface and the walls of the tank were insulated. When no extra heat was supplied the melting rate (loss of weight of the ice in 1 h) systematically decreased as the stratification was changed from homogeneous fluid to increasingly large density gradients, while keeping the salinity of the solution in contact with the ice constant. An analogue of the intruding Atlantic water was produced by heating the lower portion of the vertical end wall at the end of the tank opposite to the ice end, keeping its temperature constant, and using the same range of salinity gradients as in the unheated experiments. Again the melting rate decreased as the density gradient was increased, but for low gradients it was larger than that in the unheated experiments. Above a certain intermediate gradient there was no significant difference in melting rate between the unheated and heated runs. The melting data were supplemented by photographs and vertical temperature and salinity profiles. The upward transfer of heat from the body of the fluid to melt the ice was clearly double-diffusive: overturning layers, separated by 'diffusive' interfaces, were visible on shadowgraphs, and the thickness of the layers decreased as the density gradient increased. The mean thickness of the layers through the depth of the tank also systematically decreased as the density gradient increased. With weak gradients an extra heat flux to the ice came from the intruding heated layer, but at large gradients this tongue of warm water at depth did not add to the flux near the surface. Though they were obtained in a simple, arbitrary and fixed geometry, we believe that the results of these experiments can be used as the basis for a better physical understanding of the melting rates of ice in the Arctic under various conditions.

Towards Stable Lithium-Sulfur Batteries with a Low Self-Discharge Rate: Ion Diffusion Modulation and Anode Protection.

PubMed

Xu, Wen-Tao; Peng, Hong-Jie; Huang, Jia-Qi; Zhao, Chen-Zi; Cheng, Xin-Bing; Zhang, Qiang

2015-09-07

The self-discharge of a lithium-sulfur cell decreases the shelf-life of the battery and is one of the bottlenecks that hinders its practical applications. New insights into both the internal chemical reactions in a lithium-sulfur system and effective routes to retard self-discharge for highly stable batteries are crucial for the design of lithium-sulfur cells. Herein, a lithium-sulfur cell with a carbon nanotube/sulfur cathode and lithium-metal anode in lithium bis(trifluoromethanesulfonyl)imide/1,3-dioxolane/dimethyl ether electrolyte was selected as the model system to investigate the self-discharge behavior. Both lithium anode passivation and polysulfide anion diffusion suppression strategies are applied to reduce self-discharge of the lithium-sulfur cell. When the lithium-metal anode is protected by a high density passivation layer induced by LiNO3 , a very low shuttle constant of 0.017 h(-1) is achieved. The diffusion of the polysulfides is retarded by an ion-selective separator, and the shuttle constants decreased. The cell with LiNO3 additive maintained a discharge capacity of 97 % (961 mAh g(-1) ) of the initial capacity after 120 days at open circuit, which was around three times higher than the routine cell (32 % of initial capacity, corresponding to 320 mAh g(-1) ). It is expected that lithium-sulfur batteries with ultralow self-discharge rates may be fabricated through a combination of anode passivation and polysulfide shuttle control, as well as optimization of the lithium-sulfur cell configuration. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics study of nano-porous materials—Enhancement of mobility of Li ions in lithium disilicate

NASA Astrophysics Data System (ADS)

Habasaki, Junko

2016-11-01

In several nano-porous materials and their composites, enhancement of ionic conductivity has been reported and several mechanisms having different origins have been proposed so far. In the present work, ionic motion of Li ions in porous lithium disilicates is examined by molecular dynamics simulation in the constant volume conditions and the enhancement of the dynamics is predicted. Structures and dynamics of ions in a nano-porous system were characterized and visualized to clarify the mechanism of the enhancement. The diffusion coefficient of Li ions has shown the maximum in the medium density (and porosity) region, and near the maximum, shortening of the nearly constant loss region in the mean squared displacement of ions as well as changes of the structures of the coordination polyhedra, LiOx is found. It suggests that the loosening of the cage, which increases the jump rate of ions, is an origin of the enhancement. When larger (but still in a nano-scale) voids are formed with a further decrease of density, more tight cages are reconstructed and the diffusion coefficient decreases again. These behaviors are closely related to the residual stress in the system. It is noteworthy that the explanation is not based on the percolation of the path only or formation of boundaries, although the former also affects the dynamics.

Correlation and transport properties for mixtures at constant pressure and temperature

NASA Astrophysics Data System (ADS)

White, Alexander J.; Collins, Lee A.; Kress, Joel D.; Ticknor, Christopher; Clérouin, Jean; Arnault, Philippe; Desbiens, Nicolas

2017-06-01

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. We present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2 g/cm 3 , namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity for various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. The concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.

Correlation and transport properties for mixtures at constant pressure and temperature

DOE PAGES

White, Alexander J.; Collins, Lee A.; Kress, Joel D.; ...

2017-06-02

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. In this paper, we present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2g/cm 3, namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity formore » various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. Finally, the concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.« less

Correlation and transport properties for mixtures at constant pressure and temperature

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

White, Alexander J.; Collins, Lee A.; Kress, Joel D.

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. In this paper, we present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2g/cm 3, namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity formore » various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. Finally, the concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.« less

A critical examination of the validity of simplified models for radiant heat transfer analysis.

NASA Technical Reports Server (NTRS)

Toor, J. S.; Viskanta, R.

1972-01-01

Examination of the directional effects of the simplified models by comparing the experimental data with the predictions based on simple and more detailed models for the radiation characteristics of surfaces. Analytical results indicate that the constant property diffuse and specular models do not yield the upper and lower bounds on local radiant heat flux. In general, the constant property specular analysis yields higher values of irradiation than the constant property diffuse analysis. A diffuse surface in the enclosure appears to destroy the effect of specularity of the other surfaces. Semigray and gray analyses predict the irradiation reasonably well provided that the directional properties and the specularity of the surfaces are taken into account. The uniform and nonuniform radiosity diffuse models are in satisfactory agreement with each other.

Surface diffusion of Sb on Ge(111) monitored quantitatively with optical second harmonic microscopy

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

Schultz, K.A.; Seebauer, E.G.

Surface diffusion of Sb on Ge(111) has been measured with the newly developed technique of optical second harmonic microscopy. In this method, concentration profiles at submonolayer coverage are imaged directly by surface second harmonic generation with 5 {mu} spatial resolution. A Boltzmann--Matano analysis yields the coverage dependence of the diffusivity {ital D} without parametrization. Experiments were performed at roughly 70% of the bulk melting temperature {ital T}{sub {ital m}}. In the coverage range 0{le}{theta}{le}0.6, the activation energy {ital E}{sub diff} remains constant at 47.5{plus minus}1.5 kcal/mol, but the pre-exponential factor {ital D}{sub 0} decreases from 8.7{times}10{sup 3{plus minus}0.4} to 1.6{times}10{supmore » 2{plus minus}0.4} cm{sup 2}/s. Both {ital E}{sub diff} and {ital D}{sub 0} are quite large, which is consistent with high-temperature measurements in other systems. The inadequacies of current theories for high-temperature surface diffusion are outlined, and a new vacancy model is proposed for low-coverage diffusion. The model accounts semiquantitatively for the large values of {ital E}{sub diff} and {ital D}{sub 0}, and suggests that these quantities may be manipulated using doping levels and photon illumination. An islanding mechanism is proposed to explain the decrease in {ital D}{sub 0} with {theta}.« less

Decorrelation-based viscosity measurement using phase-sensitive optical coherence tomography (Conference Presentation)

NASA Astrophysics Data System (ADS)

Blackburn, Brecken J.; Gu, Shi; Jenkins, Michael W.; Rollins, Andrew M.

2017-02-01

A robust method to measure viscosity of microquantities of biological samples, such as blood and mucus, could lead to a better understanding and diagnosis of diseases. Microsamples have presented persistent challenges to conventional rheology, which requires bulk quantities of a sample. Alternatively, fluid viscosity can be probed by monitoring microscale motion of particles. Here, we present a decorrelation-based method using M-mode phase-sensitive optical coherence tomography (OCT) to measure particle Brownian motion. This is similar to previous methods using laser speckle decorrelation but with sensitivity to nanometer-scale displacement. This allows for the measurement of decorrelation in less than 1 millisecond and significantly decreases sensitivity to bulk motion, thereby potentially enabling in vivo and in situ applications. From first principles, an analytical method is established using M-mode images obtained from a 47 kHz spectral-domain OCT system. A g(1) first-order autocorrelation is calculated from windows containing several pixels over a time frame of 200-1000 microseconds. Total imaging time is 500 milliseconds for averaging purposes. The autocorrelation coefficient over this short time frame decreases linearly and at a rate proportional to the diffusion constant of the particles, allowing viscosity to be calculated. In verification experiments using phantoms of microbeads in 200 µL glycerol-water mixtures, this method showed insensitivity to 2 mm/s lateral bulk motion and accurate viscosity measurements over a depth of 400 µm. In addition, the method measured a significant decrease of the apparent diffusion constant of soft tissue after formalin fixation, suggesting potential applications in mapping tissue stiffness.

Determination of Diffusion Parameters of Mean Moderation by Means of a Pulsed Neutron Source. I. Dowtherm A at 20 C; DETERMINAZIONE DEI PARAMETRI DI DIFFUSIONE DEI MEZZI MODERANTI CONIL METODO DELLA SORGENTE DI NEUTRONI PULSATA. I.DOWTHERM A (TEMPERATURE 20 C)

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

Demanins, F.; Rado, V.; Vinci, F.

1963-04-01

The macroscopic absorption cross section, diffusion constant, diffusion cooling constant, transport mean free patu, extrapolated distance, diffusion length, and mean life for thermal neutrons were determined for Dowtherm A at 20 deg C, using a pulsed neutron source. The experimental assembly and data analysis method are described, and the results are compared with other determinations. (auth)

The rate constant of a quantum-diffusion-controlled bimolecular reaction

NASA Astrophysics Data System (ADS)

Bondarev, B. V.

1986-04-01

A quantum-mechanical equation is derived in the tight-bond approximation which describes the motion and chemical interaction of a pair of species A and B when their displacement in the matrix is caused by tunnelling. Within the framework of the discrete model of random walks, definitions are given of the probability and rate constant of a reaction A + B → P (products) proceeding in a condensed medium. A method is suggested for calculating the rate constant of a quantum-diffusion-controlled bimolecular reaction. By this method, an expression is obtained for the rate constant in the stationary spherically symmetrical case. An equation for the density matrix is also proposed which describes the motion and chemical interaction of a pair of species when the quantum and classical diffusion are competitive.

Determination of spatially dependent diffusion parameters in bovine bone using Kalman filter.

PubMed

Shokry, Abdallah; Ståhle, Per; Svensson, Ingrid

2015-11-07

Although many studies have been made for homogenous constant diffusion, bone is an inhomogeneous material. It has been suggested that bone porosity decreases from the inner boundaries to the outer boundaries of the long bones. The diffusivity of substances in the bone matrix is believed to increase as the bone porosity increases. In this study, an experimental set up is used where bovine bone samples, saturated with potassium chloride (KCl), were put into distilled water and the conductivity of the water was followed. Chloride ions in the bone samples escaped out in the water through diffusion and the increase of the conductivity was measured. A one-dimensional, spatially dependent mathematical model describing the diffusion process is used. The diffusion parameters in the model are determined using a Kalman filter technique. The parameters for spatially dependent at endosteal and periosteal surfaces are found to be (12.8 ± 4.7) × 10(-11) and (5 ± 3.5) × 10(-11)m(2)/s respectively. The mathematical model function using the obtained diffusion parameters fits very well with the experimental data with mean square error varies from 0.06 × 10(-6) to 0.183 × 10(-6) (μS/m)(2). Copyright © 2015 Elsevier Ltd. All rights reserved.

Local measurements of the diffusion constant in multiple scattering media: Application to human trabecular bone imaging

NASA Astrophysics Data System (ADS)

Aubry, Alexandre; Derode, Arnaud; Padilla, Frédéric

2008-03-01

We present local measurements of the diffusion constant for ultrasonic waves undergoing multiple scattering. The experimental setup uses a coherent array of programmable transducers. By achieving Gaussian beamforming at emission and reception, an array of virtual sources and receivers located in the near field is constructed. A matrix treatment is proposed to separate the incoherent intensity from the coherent backscattering peak. Local measurements of the diffusion constant D are then achieved. This technique is applied to a real case: a sample of human trabecular bone for which the ultrasonic characterization of multiple scattering is an issue.

NbN single-photon detectors with saturated dependence of quantum efficiency

NASA Astrophysics Data System (ADS)

Smirnov, Konstantin; Divochiy, Alexander; Vakhtomin, Yury; Morozov, Pavel; Zolotov, Philipp; Antipov, Andrey; Seleznev, Vitaliy

2018-07-01

The possibility of creating NbN superconducting single-photon detectors with saturated dependence of quantum efficiency (QE) versus normalized bias current was investigated. It was shown that the saturation increases for the detectors based on finer films with a lower value of R s300/R s20. The decreasing of R s300/R s20 was related to the increasing influence of quantum corrections to conductivity of superconductors and, in turn, to the decrease of the electron diffusion coefficient. The best samples have a constant value of system QE 94% at I b /I c ∼ 0.8 and wavelength 1310 nm.

Structures and interactions among globular proteins above the isoelectric point in the presence of divalent ions: A small angle neutron scattering and dynamic light scattering study

NASA Astrophysics Data System (ADS)

Kundu, Sarathi; Pandit, Subhankar; Abbas, Sohrab; Aswal, V. K.; Kohlbrecher, J.

2018-02-01

Small angle neutron scattering study reveals that at pD ≈ 7.0, above the isoelectric point of the globular protein Bovine Serum Albumin (BSA), in the presence of different divalent ions (Mg2+, Ca2+, Sr2+ and Ba2+), the short-range attractive interaction remains nearly constant and the intermediate-range repulsive interaction decreases with increasing salt concentration up to a certain concentration value but after that remains unchanged. However, for the monovalent ion (Na+), repulsive interaction decreases gradually up to 1 M salt concentration. Dynamic light scattering study shows that for all ions, diffusion coefficient of BSA decreases with increasing salt concentration and then nearly saturates.

Diffusional falsification of kinetic constants on Lineweaver-Burk plots.

PubMed

Ghim, Y S; Chang, H N

1983-11-07

The effect of mass transfer resistances on the Lineweaver-Burk plots in immobilized enzyme systems has been investigated numerically and with analytical approximate solutions. While Hamilton, Gardner & Colton (1974) studied the effect of internal diffusion resistances in planar geometry, our study was extended to the combined effect of internal and external diffusion in cylindrical and spherical geometries as well. The variation of Lineweaver-Burk plots with respect to the geometries was minimized by modifying the Thiele modulus and the Biot number with the shape factor. Especially for a small Biot number all the three Lineweaver-Burk plots fell on a single line. As was discussed by Hamilton et al. (1974), the curvature of the line for large external diffusion resistances was small enough to be assumed linear, which was confirmed from the two approximate solutions for large and small substrate concentrations. Two methods for obtaining intrinsic kinetic constants were proposed: First, we obtained both maximum reaction rate and Michaelis constant by fitting experimental data to a straight line where external diffusion resistance was relatively large, and second, we obtained Michaelis constant from apparent Michaelis constant from the figure in case we knew maximum reaction rate a priori.

Influence of excitons interaction with charge carriers on photovoltaic parameters in organic solar cells

NASA Astrophysics Data System (ADS)

Głowienka, Damian; Szmytkowski, Jędrzej

2018-03-01

We report on theoretical analysis of excitons annihilation on charge carriers in organic solar cells. Numerical calculations based on transient one-dimensional drift-diffusion model have been carried out. An impact of three quantities (an annihilation rate constant, an exciton mobility and a recombination reduction factor) on current density and concentrations of charge carriers and excitons is investigated. Finally, we discuss the influence of excitons interaction with electrons and holes on four photovoltaic parameters (a short-circuit current, an open-circuit voltage, a fill factor and a power conversion efficiency). The conclusion is that the annihilation process visibly decreases the efficiency of organic photocells, if the annihilation rate constant is greater than 10-15m3s-1 .

Microstructural Study on Oxidation Resistance of Nonmodified and Platinum Modified Aluminide Coating

NASA Astrophysics Data System (ADS)

Zagula-Yavorska, Maryana; Sieniawski, Jan

2014-03-01

Platinum electroplating layers (3 and 7 μm thick) were deposited on the surface of the Inconel 713 LC, CMSX 4, and Inconel 625 Ni-base superalloys. Diffusion treatment at 1050°C for 2 h under argon atmosphere was performed after electroplating. Diffusion treated samples were aluminized according to the low activity CVD process at 1050°C for 8 h. The nonmodified aluminide coatings consist of NiAl phase. Platinum modification let to obtain the (Ni,Pt)Al phase in coatings. The coated samples were subjected to cyclic oxidation testing at 1100°C. It was discovered that increase of the platinum electroplating thickness from 3 to 7 μm provides the improvement of oxidation resistance of aluminide coatings. Increase of the platinum thickness causes decreases in weight change and decreases in parabolic constant during oxidation. The platinum provides the pure Al2O3 oxide formation, slow growth oxide layer, and delay the oxide spalling during heating-cooling thermal cycles.

Experimental investigation on the carbon isotope fractionation of methane during gas migration by diffusion through sedimentary rocks at elevated temperature and pressure

NASA Astrophysics Data System (ADS)

Zhang, Tongwei; Krooss, Bernhard M.

2001-08-01

Molecular transport (diffusion) of methane in water-saturated sedimentary rocks results in carbon isotope fractionation. In order to quantify the diffusive isotope fractionation effect and its dependence on total organic carbon (TOC) content, experimental measurements have been performed on three natural shale samples with TOC values ranging from 0.3 to 5.74%. The experiments were conducted at 90°C and fluid pressures of 9 MPa (90 bar). Based on the instantaneous and cumulative composition of the diffused methane, effective diffusion coefficients of the 12CH4 and 13CH4 species, respectively, have been calculated. Compared with the carbon isotopic composition of the source methane (δ13C1 = -39.1‰), a significant depletion of the heavier carbon isotope (13C) in the diffused methane was observed for all three shales. The degree of depletion is highest during the initial non-steady state of the diffusion process. It then gradually decreases and reaches a constant difference (Δ δ = δ13Cdiff -δ13Csource) when approaching the steady-state. The degree of the isotopic fractionation of methane due to molecular diffusion increases with the TOC content of the shales. The carbon isotope fractionation of methane during molecular migration results practically exclusively from differences in molecular mobility (effective diffusion coefficients) of the 12CH4 and 13CH4 entities. No measurable solubility fractionation was observed. The experimental isotope-specific diffusion data were used in two hypothetical scenarios to illustrate the extent of isotopic fractionation to be expected as a result of molecular transport in geological systems with shales of different TOC contents. The first scenario considers the progression of a diffusion front from a constant source (gas reservoir) into a homogeneous ;semi-infinite; shale caprock over a period of 10 Ma. In the second example, gas diffusion across a 100 m caprock sequence is analyzed in terms of absolute quantities and isotope fractionation effects. The examples demonstrate that methane losses by molecular diffusion are small in comparison with the contents of commercial size gas accumulations. The degree of isotopic fractionation is related inversely to the quantity of diffused gas so that strong fractionation effects are only observed for relatively small portions of gas. The experimental data can be readily used in numerical basin analysis to examine the effects of diffusion-related isotopic fractionation on the composition of natural gas reservoirs.

Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems.

PubMed

Krekelberg, William P; Siderius, Daniel W; Shen, Vincent K; Truskett, Thomas M; Errington, Jeffrey R

2017-12-12

Using molecular simulations, we investigate the relationship between the pore-averaged and position-dependent self-diffusivity of a fluid adsorbed in a strongly attractive pore as a function of loading. Previous work (Krekelberg, W. P.; Siderius, D. W.; Shen, V. K.; Truskett, T. M.; Errington, J. R. Connection between thermodynamics and dynamics of simple fluids in highly attractive pores. Langmuir 2013, 29, 14527-14535, doi: 10.1021/la4037327) established that pore-averaged self-diffusivity in the multilayer adsorption regime, where the fluid exhibits a dense film at the pore surface and a lower density interior pore region, is nearly constant as a function of loading. Here we show that this puzzling behavior can be understood in terms of how loading affects the fraction of particles that reside in the film and interior pore regions as well as their distinct dynamics. Specifically, the insensitivity of pore-averaged diffusivity to loading arises from the approximate cancellation of two factors: an increase in the fraction of particles in the higher diffusivity interior pore region with loading and a corresponding decrease in the particle diffusivity in that region. We also find that the position-dependent self-diffusivities scale with the position-dependent density. We present a model for predicting the pore-average self-diffusivity based on the position-dependent self-diffusivity, which captures the unusual characteristics of pore-averaged self-diffusivity in strongly attractive pores over several orders of magnitude.

Diffusion of flexible, charged, nanoscopic molecules in solution: Size and pH dependence for PAMAM dendrimer

NASA Astrophysics Data System (ADS)

Maiti, Prabal K.; Bagchi, Biman

2009-12-01

In order to understand self-diffusion (D) of a charged, flexible, and porous nanoscopic molecule in water, we carry out very long, fully atomistic molecular dynamics simulation of PAMAM dendrimer up to eight generations in explicit salt water under varying pH. We find that while the radius of gyration (Rg) varies as N1/3, the self-diffusion constant (D ) scales, surprisingly, as N-α, with α =0.39 at high pH and 0.5 at neutral pH, indicating a dramatic breakdown of Stokes-Einstein relation for diffusion of charged nanoscopic molecules. The variation in D as a function of radius of gyration demonstrates the importance of treating water and ions explicitly in the diffusion process of a flexible nanoscopic molecule. In agreement with recent experiments, the self-diffusion constant increases with pH, revealing the importance of dielectric friction in the diffusion process. The shape of a dendrimer is found to fluctuate on a nanosecond time scale. We argue that this flexibility (and also the porosity) of the dendrimer may play an important role in determining the mean square displacement of the dendrimer and the breakdown of the Stokes-Einstein relation between diffusion constant and the radius.

Laser induced Te diffusion in amorphous As50Se50 thin films probed by FTIR and XPS

NASA Astrophysics Data System (ADS)

Behera, Mukta; Panda, Rozalin; Naik, Ramakanta

2017-05-01

In the present report, we have demonstrated the combine effect of deposition and photo diffusion of Te into As50Se50 chalcogenide thin films. The influence of Te deposition onto As50Se50 layer has modified the optical parameters. The thermally evaporated Te/As50Se50 bilayer film is irradiated with near bandgap laser light. The optical and structural property of Te/As50Se50 bilayer film under the influence of laser irradiation has been investigated by X-ray photo electron spectroscopy and Fourier transform infrared spectroscopy. The As3d, Se3d and Te4d core level peaks of the photo diffused film show significant changes in shape and position in comparisons with those obtained for non irradiated films. The extensive analysis by deconvoluting the spectra shows the Te diffusion into As50Se50 matrix by forming Te-As-Se layer. The optical band gap of the diffused region is found to be decreased with the increase of density of states in the band edge. The change in transmissivity and absorption coefficient modified the optical constants which is discussed in the light of the present result.

A double medium model for diffusion in fluid-bearing rock

NASA Astrophysics Data System (ADS)

Wang, H. F.

1993-09-01

The concept of a double porosity medium to model fluid flow in fractured rock has been applied to model diffusion in rock containing a small amount of a continuous fluid phase that surrounds small volume elements of the solid matrix. The model quantifies the relative role of diffusion in the fluid and solid phases of the rock. The fluid is the fast diffusion path, but the solid contains the volumetrically significant amount of the diffusing species. The double medium model consists of two coupled differential equations. One equation is the diffusion equation for the fluid concentration; it contains a source term for change in the average concentration of the diffusing species in the solid matrix. The second equation represents the assumption that the change in average concentration in a solid element is proportional to the difference between the average concentration in the solid and the concentration in the fluid times the solid-fluid partition coefficient. The double medium model is shown to apply to laboratory data on iron diffusion in fluid-bearing dunite and to measured oxygen isotope ratios at marble-metagranite contacts. In both examples, concentration profiles are calculated for diffusion taking place at constant temperature, where a boundary value changes suddenly and is subsequently held constant. Knowledge of solid diffusivities can set a lower bound to the length of time over which diffusion occurs, but only the product of effective fluid diffusivity and time is constrained for times longer than the characteristic solid diffusion time. The double medium results approach a local, grain-scale equilibrium model for times that are large relative to the time constant for solid diffusion.

Surface diffusion of Sb on Ge(111) investigated by second harmonic microscopy

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

Schultz, K.A.

Surface diffusion of Sb on Ge(111) has been measured with the newly-developed technique of second harmonic microscopy. In this method, concentration profiles at submonolayer coverage are imaged directly by second harmonic generation with 5 [mu]m spatial resolution. A Boltzmann-Matano analysis of the concentration profiles yields the coverage dependence of the diffusivity D without parameterization. Experiments were performed at roughly 70% of the bulk melting temperature T[sub m]. In the coverage range of 0 < [theta] < 0.6, the activation energy E[sub diff] remains constant at 47.5 [+-] 1.5 kcal/mol. The corresponding pre-exponential factor decreases from 8.7 [times] 10[sup 3[+-]0.4] tomore » 1.6 [times] 10[sup 2[+-]0.4] cm[sup 2]/sec. The results are explained in terms of a new vacancy model for surface diffusion at high-temperatures. The model accounts semiquantitatively for the large values of E[sub diff] and D[sub o], and suggest that these quantities may be manipulated by bulk doping levels and photon illumination of the surface.« less

Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

PubMed

Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

2015-10-06

The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

NASA Astrophysics Data System (ADS)

Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.

2014-05-01

The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute "obstacles" and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as "buffers" that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

Lateral Diffusion of Peripheral Membrane Proteins on Supported Lipid Bilayers Is Controlled by the Additive Frictional Drags of 1) Bound Lipids and 2) Protein Domains Penetrating into the Bilayer Hydrocarbon Core

PubMed Central

Ziemba, Brian P.; Falke, Joseph J.

2013-01-01

Peripheral membrane proteins bound to lipids on bilayer surfaces play central roles in a wide array of cellular processes, including many signaling pathways. These proteins diffuse in the plane of the bilayer and often undergo complex reactions involving the binding of regulatory and substrate lipids and proteins they encounter during their 2-D diffusion. Some peripheral proteins, for example pleckstrin homology (PH) domains, dock to the bilayer in a relatively shallow position with little penetration into the bilayer. Other peripheral proteins exhibit more complex bilayer contacts, for example classical protein kinase C isoforms (PKCs) bind as many as six lipids in stepwise fashion, resulting in the penetration of three PKC domains (C1A, C1B, C2) into the bilayer headgroup and hydrocarbon regions. A molecular understanding of the molecular features that control the diffusion speeds of proteins bound to supported bilayers would enable key molecular information to be extracted from experimental diffusion constants, revealing protein-lipid and protein-bilayer interactions difficult to study by other methods. The present study investigates a range of 11 different peripheral protein constructs comprised by 1 to 3 distinct domains (PH, C1A, C1B, C2, anti-lipid antibody). By combining these constructs with various combinations of target lipids, the study measures 2-D diffusion constants on supported bilayers for 17 different protein-lipid complexes. The resulting experimental diffusion constants, together with the known membrane interaction parameters of each complex, are used to analyze the molecular features correlated with diffusional slowing and bilayer friction. The findings show that both 1) individual bound lipids and 2) individual protein domains that penetrate into the hydrocarbon core make additive contributions to the friction against the bilayer, thereby defining the 2-D diffusion constant. An empirical formula is developed that accurately estimates the diffusion constant and bilayer friction of a peripheral protein in terms of its number of bound lipids and its geometry of penetration into the bilayer hydrocarbon core, yielding an excellent global best fit (R2 of 0.97) to the experimental diffusion constants. Finally, the observed additivity of the frictional contributions suggests that further development of current theory describing bilayer dynamics may be needed. The present findings provide constraints that will be useful in such theory development. PMID:23701821

Lateral diffusion of peripheral membrane proteins on supported lipid bilayers is controlled by the additive frictional drags of (1) bound lipids and (2) protein domains penetrating into the bilayer hydrocarbon core.

PubMed

Ziemba, Brian P; Falke, Joseph J

2013-01-01

Peripheral membrane proteins bound to lipids on bilayer surfaces play central roles in a wide array of cellular processes, including many signaling pathways. These proteins diffuse in the plane of the bilayer and often undergo complex reactions involving the binding of regulatory and substrate lipids and proteins they encounter during their 2D diffusion. Some peripheral proteins, for example pleckstrin homology (PH) domains, dock to the bilayer in a relatively shallow position with little penetration into the bilayer. Other peripheral proteins exhibit more complex bilayer contacts, for example classical protein kinase C isoforms (PKCs) bind as many as six lipids in stepwise fashion, resulting in the penetration of three PKC domains (C1A, C1B, C2) into the bilayer headgroup and hydrocarbon regions. A molecular understanding of the molecular features that control the diffusion speeds of proteins bound to supported bilayers would enable key molecular information to be extracted from experimental diffusion constants, revealing protein-lipid and protein-bilayer interactions difficult to study by other methods. The present study investigates a range of 11 different peripheral protein constructs comprised by 1-3 distinct domains (PH, C1A, C1B, C2, anti-lipid antibody). By combining these constructs with various combinations of target lipids, the study measures 2D diffusion constants on supported bilayers for 17 different protein-lipid complexes. The resulting experimental diffusion constants, together with the known membrane interaction parameters of each complex, are used to analyze the molecular features correlated with diffusional slowing and bilayer friction. The findings show that both (1) individual bound lipids and (2) individual protein domains that penetrate into the hydrocarbon core make additive contributions to the friction against the bilayer, thereby defining the 2D diffusion constant. An empirical formula is developed that accurately estimates the diffusion constant and bilayer friction of a peripheral protein in terms of its number of bound lipids and its geometry of penetration into the bilayer hydrocarbon core, yielding an excellent global best fit (R(2) of 0.97) to the experimental diffusion constants. Finally, the observed additivity of the frictional contributions suggests that further development of current theory describing bilayer dynamics may be needed. The present findings provide constraints that will be useful in such theory development. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Diffusion of neon in white dwarf stars.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2010-12-01

Sedimentation of the neutron rich isotope 22Ne may be an important source of gravitational energy during the cooling of white dwarf stars. This depends on the diffusion constant for 22Ne in strongly coupled plasma mixtures. We calculate self-diffusion constants D(i) from molecular dynamics simulations of carbon, oxygen, and neon mixtures. We find that D(i) in a mixture does not differ greatly from earlier one component plasma results. For strong coupling (coulomb parameter Γ> few), D(i) has a modest dependence on the charge Z(i) of the ion species, D(i)∝Z(i)(-2/3). However, D(i) depends more strongly on Z(i) for weak coupling (smaller Γ). We conclude that the self-diffusion constant D(Ne) for 22Ne in carbon, oxygen, and neon plasma mixtures is accurately known so that uncertainties in D(Ne) should be unimportant for simulations of white dwarf cooling.

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

Evaporation kinetics of sessile water droplets on micropillared superhydrophobic surfaces.

PubMed

Xu, Wei; Leeladhar, Rajesh; Kang, Yong Tae; Choi, Chang-Hwan

2013-05-21

Evaporation modes and kinetics of sessile droplets of water on micropillared superhydrophobic surfaces are experimentally investigated. The results show that a constant contact radius (CCR) mode and a constant contact angle (CCA) mode are two dominating evaporation modes during droplet evaporation on the superhydrophobic surfaces. With the decrease in the solid fraction of the superhydrophobic surfaces, the duration of a CCR mode is reduced and that of a CCA mode is increased. Compared to Rowan's kinetic model, which is based on the vapor diffusion across the droplet boundary, the change in a contact angle in a CCR (pinned) mode shows a remarkable deviation, decreasing at a slower rate on the superhydrophobic surfaces with less-solid fractions. In a CCA (receding) mode, the change in a contact radius agrees well with the theoretical expectation, and the receding speed is slower on the superhydrophobic surfaces with lower solid fractions. The discrepancy between experimental results and Rowan's model is attributed to the initial large contact angle of a droplet on superhydrophobic surfaces. The droplet geometry with a large contact angle results in a narrow wedge region of air along the contact boundary, where the liquid-vapor diffusion is significantly restricted. Such an effect becomes minor as the evaporation proceeds with the decrease in a contact angle. In both the CCR and CCA modes, the evaporative mass transfer shows the linear relationship between mass(2/3) and evaporation time. However, the evaporation rate is slower on the superhydrophobic surfaces, which is more significant on the surfaces with lower solid fractions. As a result, the superhydrophobic surfaces slow down the drying process of a sessile droplet on them.

Lateral diffusion of inositol 1,4,5-trisphosphate receptor type 1 in Purkinje cells is regulated by calcium and actin filaments.

PubMed

Fukatsu, Kazumi; Bannai, Hiroko; Inoue, Takafumi; Mikoshiba, Katsuhiko

2010-09-01

Inositol 1,4,5-trisphosphate receptor type 1 (IP(3) R1) is an intracellular Ca(2+) release channel that plays crucial roles in the functions of Purkinje cells. The dynamics of IP(3) R1 on the endoplasmic reticulum membrane and the distribution of IP(3) R1 in neurons are thought to be important for the spatial regulation of Ca(2+) release. In this study, we analyzed the lateral diffusion of IP(3) R1 in Purkinje cells in cerebellar slice cultures using fluorescence recovery after photobleaching. In the dendrites of Purkinje cells, IP(3) R1 showed lateral diffusion with an effective diffusion constant of approximately 0.30 μm(2) /s, and the diffusion of IP(3) R1 was negatively regulated by actin filaments. We found that actin filaments were also involved in the regulation of IP(3) R1 diffusion in the spine of Purkinje cells. Glutamate or quisqualic acid stimulation, which activates glutamate receptors and leads to a Ca(2+) transient in Purkinje cells, decreased the diffusion of IP(3) R1 and increased the density of actin in spines. These findings indicate that the neuronal activity-dependent augmentation of actin contributes to the stabilization of IP(3) R1 in spines. © 2010 The Authors. Journal Compilation © 2010 International Society for Neurochemistry.

Reaction diffusion in the nickel-chromium-aluminum and cobalt-chromium-aluminum systems

NASA Technical Reports Server (NTRS)

Levine, S. R.

1977-01-01

The effects of MCrAl coating-substrate interdiffusion on oxidation life and the general mutliphase, multicomponent diffusion problem were examined. Semi-infinite diffusion couples that had sources representing coatings and sinks representing gas turbine alloys were annealed at 1,000, 1,095, 1,150, or 1,205 C for as long as 500 hours. The source and sink aluminum and chromium contents and the base metal (cobalt or nickel) determined the parabolic diffusion rate constants of the couples and predicted finite coating lives. The beta source strength concept provided a method (1) for correlating beta recession rate constants with composition; (2) for determining reliable average total, diffusion, and constitutional activation energies; and (3) for calculating interdiffusion coefficients.

High P-T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron

NASA Astrophysics Data System (ADS)

Posner, Esther S.; Rubie, David C.; Frost, Daniel J.; Vlček, Vojtěch; Steinle-Neumann, Gerd

2017-04-01

Chemical diffusion rates of Si and Cr in liquid iron have been measured over the P-T range of 1-18 GPa and 1873-2428 K. The experiments were performed using a multi-anvil apparatus with diffusion couples comprised of pure iron and iron alloy placed end to end in a vertical orientation. In order to extend our dataset to the Earth's core-mantle boundary and to compare experimental data with theoretical diffusion rates calculated under laboratory-accessible conditions, we have also performed first principles molecular dynamic simulations (FP-MD) and calculated self-diffusion coefficients and activation parameters for Si, Cr, and Fe diffusion in liquid Fe, Fe0.92Si0.08 and Fe0.92Cr0.08 compositions over the P-T range of 1 bar-135 GPa and 2200-5500 K. Over the entire range of pressures and temperatures studied using both methods, diffusion coefficients are described well using an exponential function of the homologous temperature relation, D = Dhexp(-gTh), where Th = Tm/T, Tm is the melting temperature at the pressure of interest and g and Dh are constants. Our findings indicate constant diffusivities of approximately 4 × 10-9 m2 s-1 for Si and Cr and 5 × 10-9 m2 s-1 for Fe along the melting curve from ambient to core pressures in all liquid compositions studied, with an increase of ∼0.8 log units at T = 2Tm. Differences between experimental data and computational results are less than 0.1 log units. Structural properties of liquid iron alloys analyzed using partial radial distribution functions (RDFs) show the average distance between two Fe atoms, rFe-Fe, is identical to that of rFe-Si and rFe-Cr over the entire P-T range of study, which supports that the diffusion of Si and Cr (and thus likely other species of similar atomic radii) occurs via direct substitution with Fe. Diffusion coefficients and interatomic distances used to calculate liquid viscosities via the Stokes-Einstein relation yield constant viscosity along the melting curve of ∼6 mPa s for liquid Fe, ∼7 mPa s for liquid Fe0.92Cr0.08, and ∼8 mPa s for liquid Fe0.92Si0.08, with a decrease of ∼0.8 log units at T = 2Tm. The data can also be reproduced within <10% using the Arrhenian model with derivatives of the activation parameters determined over a very wide range of P-T conditions. Verification of a homologous temperature dependence of diffusion in liquid metals, as well as the excellent agreement between experimental results and FP-MD simulations, provides a new and simple framework for interpreting and modeling mass transport processes of liquid iron alloys in all planetary bodies regardless of size. Our results are used to evaluate the kinetics of metal-silicate chemical equilibration during core formation and diffusivity contrasts across a solid-liquid metal interface, i.e. at the inner core boundary.

Dependence of light scattering profile in tissue on blood vessel diameter and distribution: a computer simulation study.

PubMed

Duadi, Hamootal; Fixler, Dror; Popovtzer, Rachela

2013-11-01

Most methods for measuring light-tissue interactions focus on the volume reflectance while very few measure the transmission. We investigate both diffusion reflection and diffuse transmission at all exit angles to receive the full scattering profile. We also investigate the influence of blood vessel diameter on the scattering profile of a circular tissue. The photon propagation path at a wavelength of 850 nm is calculated from the absorption and scattering constants via Monte Carlo simulation. Several simulations are performed where a different vessel diameter and location were chosen but the blood volume was kept constant. The fraction of photons exiting the tissue at several central angles is presented for each vessel diameter. The main result is that there is a central angle that below which the photon transmission decreased for lower vessel diameters while above this angle the opposite occurred. We find this central angle to be 135 deg for a two-dimensional 10-mm diameter circular tissue cross-section containing blood vessels. These findings can be useful for monitoring blood perfusion and oxygen delivery in the ear lobe and pinched tissues. © 2013 Society of Photo-Optical Instrumentation Engineers (SPIE)

Ferroelectric properties of PbxSr1-xTiO3 and its compositionally graded thin films grown on the highly oriented LaNiO3 buffered Pt /Ti/SiO2/Si substrates

NASA Astrophysics Data System (ADS)

Zhai, Jiwei; Yao, Xi; Xu, Zhengkui; Chen, Haydn

2006-08-01

Thin films of ferroelectric PbxSr1-xTiO3 (PST) with x =0.3-0.7 and graded composition were fabricated on LaNiO3 buffered Pt /Ti/SiO2/Si substrates by a sol-gel deposition method. The thin films crystallized into a single perovskite structure and exhibited highly (100) preferred orientation after postdeposition annealing at 650°C. The grain size of PST thin films systematically decreased with the increase of Sr content. Dielectric and ferroelectric properties were investigated as a function of temperature, frequency, and dc applied field. Pb0.6Sr0.4TiO3 films showed a dominant voltage dependence of dielectric constant with a high tunability in a temperature range of 25-230°C. The compositionally graded PST thin films with x =0.3-0.6 also showed the high tunability. The graded thin films exhibited a diffused phase transition accompanied by a diffused peak in the temperature variations of dielectric constants. This kind of thin films has a potential in a fabrication of a temperature stable tunable device.

An efficient approach for treating composition-dependent diffusion within organic particles

DOE PAGES

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.; ...

2017-09-07

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

An efficient approach for treating composition-dependent diffusion within organic particles

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

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

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

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

DOE PAGES

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera; ...

2018-03-06

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

Evaluation of constant current alternating current iontophoresis for transdermal drug delivery.

PubMed

Yan, Guang; Li, S Kevin; Higuchi, William I

2005-12-10

Previous studies in our laboratory have demonstrated that alternating current (AC) iontophoresis can significantly decrease skin electric resistance and enhance the transport of charged permeants across skin. Flux variability of neutral permeants during AC iontophoresis was also found to be less than that of conventional direct current (DC) iontophoresis. The objectives of the present study were to evaluate flux enhancement of constant current AC transdermal iontophoresis and compare the AC flux with that of constant current DC iontophoresis. Iontophoresis studies of AC amplitude of 1, 2, and 5 mA were conducted in side-by-side diffusion cells with donor solution of 0.015, 0.15, and 1.0 M tetraethylammonium (TEA) chloride and receiver solution of phosphate buffered saline (PBS) using human epidermal membrane (HEM). Conventional constant current DC iontophoresis of 0.2 mA was also performed under similar conditions. TEA and mannitol were the model permeants. The following are the major findings in the present study. The flux of TEA increased proportionally with the AC current for all three TEA chloride concentrations and at the AC frequency used in the present study. When the permeant and its counter ion were the only ionic species in the donor chamber, the fluxes during DC iontophoresis were weakly dependent of its donor concentration. The fluxes of TEA during constant current AC iontophoresis were moderately related to the donor concentration with the highest TEA flux observed under the 1.0 M TEA chloride condition although the relationship between flux and donor concentration was not linear. A trend of decreasing electroosmotic transport with increasing donor TEA chloride concentration was observed with significant sample-to-sample variability during DC iontophoresis. Mannitol permeability was also observed to decrease with increasing TEA chloride concentration in the donor under the AC conditions, but data variability under AC was significantly smaller than that under DC. The results in the present study indicate that constant current AC iontophoresis under conditions tolerable to human (2 and 5 mA) can provide predictable fluxes that were lower than but of comparable magnitude as those of conventional constant current DC iontophoresis (0.2 mA).

Communication: Diffusion constant in supercooled water as the Widom line is crossed in no man's land

NASA Astrophysics Data System (ADS)

Ni, Yicun; Hestand, Nicholas J.; Skinner, J. L.

2018-05-01

According to the liquid-liquid critical point (LLCP) hypothesis, there are two distinct phases of supercooled liquid water, namely, high-density liquid and low-density liquid, separated by a coexistence line that terminates in an LLCP. If the LLCP is real, it is located within No Man's Land (NML), the region of the metastable phase diagram that is difficult to access using conventional experimental techniques due to rapid homogeneous nucleation to the crystal. However, a recent ingenious experiment has enabled measurement of the diffusion constant deep inside NML. In the current communication, these recent measurements are compared, with good agreement, to the diffusion constant of E3B3 water, a classical water model that explicitly includes three-body interactions. The behavior of the diffusion constant as the system crosses the Widom line (the extension of the liquid-liquid coexistence line into the one-phase region) is analyzed to derive information about the presence and location of the LLCP. Calculations over a wide range of temperatures and pressures show that the new experimental measurements are consistent with an LLCP having a critical pressure of over 0.6 kbar.

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

Measuring small compartment dimensions by probing diffusion dynamics via Non-uniform Oscillating-Gradient Spin-Echo (NOGSE) NMR.

PubMed

Shemesh, Noam; Alvarez, Gonzalo A; Frydman, Lucio

2013-12-01

Noninvasive measurements of microstructure in materials, cells, and in biological tissues, constitute a unique capability of gradient-assisted NMR. Diffusion-diffraction MR approaches pioneered by Callaghan demonstrated this ability; Oscillating-Gradient Spin-Echo (OGSE) methodologies tackle the demanding gradient amplitudes required for observing diffraction patterns by utilizing constant-frequency oscillating gradient pairs that probe the diffusion spectrum, D(ω). Here we present a new class of diffusion MR experiments, termed Non-uniform Oscillating-Gradient Spin-Echo (NOGSE), which dynamically probe multiple frequencies of the diffusion spectral density at once, thus affording direct microstructural information on the compartment's dimension. The NOGSE methodology applies N constant-amplitude gradient oscillations; N-1 of these oscillations are spaced by a characteristic time x, followed by a single gradient oscillation characterized by a time y, such that the diffusion dynamics is probed while keeping (N-1)x+y≡TNOGSE constant. These constant-time, fixed-gradient-amplitude, multi-frequency attributes render NOGSE particularly useful for probing small compartment dimensions with relatively weak gradients - alleviating difficulties associated with probing D(ω) frequency-by-frequency or with varying relaxation weightings, as in other diffusion-monitoring experiments. Analytical descriptions of the NOGSE signal are given, and the sequence's ability to extract small compartment sizes with a sensitivity towards length to the sixth power, is demonstrated using a microstructural phantom. Excellent agreement between theory and experiments was evidenced even upon applying weak gradient amplitudes. An MR imaging version of NOGSE was also implemented in ex vivo pig spinal cords and mouse brains, affording maps based on compartment sizes. The effects of size distributions on NOGSE are also briefly analyzed. Copyright © 2013 Elsevier Inc. All rights reserved.

Dexamethasone effects on (/sup 125/I)albumin distribution in experimental RG-2 gliomas and adjacent brain

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

Nakagawa, H.; Groothuis, D.R.; Owens, E.S.

1987-12-01

A total of 72 RG-2 transplanted gliomas were studied in 58 rats at three time points (1, 30, 240 min) after intravenous injection of (/sup 125/I)radioiodinated serum albumin ((/sup 125/I)RISA). The animals were divided into two groups: a control group that received no treatment and a second group that was treated with five doses of 1.5 mg/kg of dexamethasone over 2.5 days. Local tissue concentrations of (/sup 125/I)RISA were measured with quantitative autoradiography based on morphological features of the tumors and used to calculate the tissue distribution space. Two models were used to analyze the data. A two compartment modelmore » yielded estimates of local blood-to-tissue influx constants (K1), lower limit extracellular volumes (Ve), and plasma vascular volumes (Vp) in different tumor regions. Treatment with dexamethasone consistently reduced the RISA distribution space in the RG-2 tumors; the reduction in Ve was statistically significant in almost all tumor regions: whole tumor Ve (mean +/- SE) was reduced from 0.14 +/- 0.02 ml g-1 in control animals to 0.08 +/- 0.01 ml g-1 in dexamethasone treated animals. K1 and Vp were also decreased in all tumor regions after treatment with dexamethasone (whole tumor K1 decreased from 2.36 +/- 0.89 to 0.83 +/- 0.29 microliter g-1 min-1 and Vp decreased slightly from 0.016 +/- 0.013 to 0.010 +/- 0.005 ml g-1 after dexamethasone treatment), but these changes were not statistically significant. A comparison of the tumor influx constants in control animals and the aqueous diffusion constants of two different size molecules (RISA and aminoisobutyric acid) suggests that the ''pores'' across RG-2 capillaries are large and may not restrict the free diffusion of RISA (estimated minimum pore diameter greater than 36 nm) and that the total pore area is approximately 6.2 X 10(-5) cm2 g-1 in RG-2 tumor tissue.« less

Electroluminescence pulse shape and electron diffusion in liquid argon measured in a dual-phase TPC

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

Agnes, P.; et al.

We report the measurement of the longitudinal diffusion constant in liquid argon with the DarkSide-50 dual-phase time projection chamber. The measurement is performed at drift electric fields of 100 V/cm, 150 V/cm, and 200 V/cm using high statisticsmore » $$^{39}$$Ar decays from atmospheric argon. We derive an expression to describe the pulse shape of the electroluminescence signal (S2) in dual-phase TPCs. The derived S2 pulse shape is fit to events from the uppermost portion of the TPC in order to characterize the radial dependence of the signal. The results are provided as inputs to the measurement of the longitudinal diffusion constant DL, which we find to be (4.12 $$\\pm$$ 0.04) cm$^2$/s for a selection of 140keV electron recoil events in 200V/cm drift field and 2.8kV/cm extraction field. To study the systematics of our measurement we examine datasets of varying event energy, field strength, and detector volume yielding a weighted average value for the diffusion constant of (4.09 $$\\pm$$ 0.09) cm$^2$ /s. The measured longitudinal diffusion constant is observed to have an energy dependence, and within the studied energy range the result is systematically lower than other results in the literature.« less

Role of constant value of surface diffuseness in alpha decay half-lives of superheavy nuclei

NASA Astrophysics Data System (ADS)

Dehghani, V.; Alavi, S. A.; Benam, Kh.

2018-05-01

By using WKB method and considering deformed Woods-Saxon nuclear potential, deformed Coulomb potential, and centrifugal potential, the alpha decay half-lives of 68 superheavy alpha emitters have been calculated. The effect of the constant value of surface diffuseness parameter in the range of 0.1 ≤ a ≤ 0.9 (fm) on the potential barrier, tunneling probability, assault frequency, and alpha decay half-lives has been investigated. Significant differences were observed for alpha decay half-lives and decay quantities in this range of surface diffuseness. Good agreement between calculated half-lives with fitted surface diffuseness parameter a = 0.54 (fm) and experiment was observed.

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

Experimental investigation of the excess charge and time constant of minority carriers in the thin diffused layer of 0.1 ohm-cm silicon solar cells

NASA Technical Reports Server (NTRS)

Godlewski, M. P.; Brandhorst, H. W., Jr.; Lindholm, F. A.; Sah, C. T.

1976-01-01

An experimental method is presented that can be used to interpret the relative roles of bandgap narrowing and recombination processes in the diffused layer. This method involves measuring the device time constant by open-circuit voltage decay and the base region diffusion length by X-ray excitation. A unique illuminated diode method is used to obtain the diode saturation current. These data are interpreted using a simple model to determine individually the minority carrier lifetime and the excess charge. These parameters are then used to infer the relative importance of bandgap narrowing and recombination processes in the diffused layer.

Dissipative particle dynamics of diffusion-NMR requires high Schmidt-numbers

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

Azhar, Mueed; Greiner, Andreas; Korvink, Jan G., E-mail: jan.korvink@kit.edu, E-mail: david.kauzlaric@imtek.uni-freiburg.de

We present an efficient mesoscale model to simulate the diffusion measurement with nuclear magnetic resonance (NMR). On the level of mesoscopic thermal motion of fluid particles, we couple the Bloch equations with dissipative particle dynamics (DPD). Thereby we establish a physically consistent scaling relation between the diffusion constant measured for DPD-particles and the diffusion constant of a real fluid. The latter is based on a splitting into a centre-of-mass contribution represented by DPD, and an internal contribution which is not resolved in the DPD-level of description. As a consequence, simulating the centre-of-mass contribution with DPD requires high Schmidt numbers. Aftermore » a verification for fundamental pulse sequences, we apply the NMR-DPD method to NMR diffusion measurements of anisotropic fluids, and of fluids restricted by walls of microfluidic channels. For the latter, the free diffusion and the localisation regime are considered.« less

Diapycnal Transport and Pattern Formation in Double-Diffusive Convection

DTIC Science & Technology

2015-12-01

of knowledge. The effects of turbulent-dominated and purely double-diffusive regimes are compared to dual turbulent/double-diffusive systems and...is presented to remedy this dearth of knowledge. The effects of turbulent-dominated and purely double-diffusive regimes are compared to dual...8 2. Double-Diffusion: The Constant Flux Ratio Model ..........................9 3. The Combined Effects of

Extending the Diffuse Layer Model of Surface Acidity Constant Behavior: IV. Diffuse Layer Charge/Potential Relationships

EPA Science Inventory

Most current electrostatic surface complexation models describing ionic binding at the particle/water interface rely on the use of Poisson - Boltzmann (PB) theory for relating diffuse layer charge densities to diffuse layer electrostatic potentials. PB theory is known to contain ...

Diffusion and binding constants for acetylcholine derived from the falling phase of miniature endplate currents.

PubMed Central

Land, B R; Harris, W V; Salpeter, E E; Salpeter, M M

1984-01-01

In previous papers we studied the rising phase of a miniature endplate current (MEPC) to derive diffusion and forward rate constants controlling acetylcholine (AcCho) in the intact neuromuscular junction. The present study derives similar values (but with smaller error ranges) for these constants by including experimental results from the falling phase of the MEPC. We find diffusion to be 4 X 10(-6) cm2 s-1, slightly slower than free diffusion, forward binding to be 3.3 X 10(7) M-1 s-1, and the distance from an average release site to the nearest exit from the cleft to be 1.6 micron. We also estimate the back reaction rates. From our values we can accurately describe the shape of MEPCs under different conditions of receptor and esterase concentration. Since we suggest that unbinding is slower than isomerization, we further predict that there should be several short "closing flickers" during the total open time for an AcCho-ligated receptor channel. PMID:6584895

Diffusion in porous layers with memory

NASA Astrophysics Data System (ADS)

Caputo, Michele; Plastino, Wolfango

2004-07-01

The process of diffusion of fluid in porous media and biological membranes has usually been modelled with Darcy's constitutive equation, which states that the flux is proportional to the pressure gradient. However, when the permeability of the matrix changes during the process, solution of the equations governing the diffusion presents severe analytical difficulties because the variation of permeability is not known a priori. A diverse formulation of the constitutive law of diffusion is therefore needed and many authors have studied this problem using various methods and solutions. In this paper Darcy's constitutive equation is modified with the introduction of a memory formalism. We have also modified the second constitutive equation of diffusion which relates the density variations in the fluid to the pressure, introducing rheology in the fluid represented by memory formalisms operating on pressure variations as well as on density variations. The memory formalisms are then specified as derivatives of fractional order, solving the problem in the case of a porous layer when constant pressures are applied to its sides. For technical reasons many studies of diffusion are devoted to the flux rather than to the pressure; in this work we shall devote our attention to studying the pressure and compute the Green's function of the pressure in the layer when a constant pressure is applied to the boundary (Case A) for which we have found closed-form formulae. The described problem has already been considered for a half space (Caputo 2000); however, the results for a half space are mostly qualitative since in most practical problems the diffusion occurs in layers. The solution is also readily extended to the case when a periodic pressure is applied to one of the boundary planes while on the other the pressure is constant (Case B) which mimics the effect of the tides on sea coasts. In this case we have found a skin effect for the flux which limits the flux to a surface layer whose thickness decreases with increasing frequency. Regarding the effect of pressure due to tidal waters on the coast, it has been observed that when the medium is sand and the fluid is water, for a sinusoidal pressure of 2 × 104 Pa and a period of 24 hr at one of the boundaries and zero pressure at the other boundary, the flux is sinusoidal with the same period and amplitude decaying exponentially with distance to become negligible at a distance of a few hundred metres. A brief discussion is given concerning the mode of determination of the parameters of memory formalisms governing the diffusion using the observed pressure at several frequencies. We shall also see that, as in the classic case of pure Darcy's law behaviour, the equation governing the flux resulting in the diffusion through porous media with memory is the same as that governing the pressure.

Influence of cobalt and manganese content on the dehydrogenation capacity and kinetics of air-exposed LaNi 5+ x-type alloys in solid gas and electrochemical reactions

NASA Astrophysics Data System (ADS)

Raekelboom, E.; Cuevas, F.; Knosp, B.; Percheron-Guégan, A.

The effect of cobalt and manganese content on the dehydrogenation properties of air-exposed MmB 5+ x-type (Mm = mischmetal; B = Ni, Al, Co and Mn) alloys was investigated both in solid gas and electrochemical reactions. The cobalt and manganese content were varied separately while keeping constant the plateau pressure of the hydrides. The increase of the cobalt content leads to a decrease of the hydrogen capacity whereas the manganese content has no much effect. In solid gas reactions, the kinetics were found to be limited by the hydrogen diffusion through the surface oxidation layer. As for the electrochemistry, the kinetics are limited by a corrosion layer formed in alkaline medium. The desorption rates for both processes increase as the cobalt or manganese content decreases. This is thought to be due to an enhancement of the hydrogen diffusivity through the oxidation layer. As a result, a low cobalt or manganese content in MmB 5+ x alloys is found to be beneficial for the hydrogen desorption kinetics in both processes.

Application of pulsed field gradient NMR techniques for investigating binding of flavor compounds to macromolecules.

PubMed

Jung, Da-Mi; De Ropp, Jeffrey S; Ebeler, Susan E

2002-07-17

Two diffusion-based NMR techniques are presented and used to investigate the binding of selected flavor compounds to macromolecules. A pulsed field gradient NMR (PFG-NMR) method was applied to measure the apparent diffusion coefficients of four alkanone compounds as they associated with bovine serum albumin (BSA). The change in the apparent diffusion coefficient as a function of the BSA/alkanone ratio was fitted to yield binding constants (K(a)()) and binding stoichiometry (n) for each alkanone. The results showed that the apparent diffusion coefficients of alkanones increased with a decrease in the BSA/alkanone ratios, and the measured values of K(a)() and n were comparable with those obtained with other methods and depended on the alkanone structure. A diffusion-based nuclear Overhauser effect (called diffusion NOE pumping) method was also applied to screen mixtures of flavor compounds and identify those that have a binding affinity to complex macromolecules. Using this technique benzaldehyde and vanillin were observed to bind with bovine serum albumin, whereas 2-phenylethanol was identified as a nonbinding or weakly binding ligand with BSA. The diffusion NOE pumping method was also applied to a hydro alcoholic solution of cacao bean tannin extracts to which a mixture of ethylbenzoate, benzaldehyde, and 2-phenylethanol was added. The diffusion NOE pumping technique clearly indicated that ethylbenzoate had a stronger binding affinity to the polymeric (-)-epicatechin units of the cacao bean tannin extracts than the other two flavor compounds. The results successfully demonstrate the potential applications of diffusion-based NMR techniques for studying flavors and nonvolatile food matrix interactions.

Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α-Fe-Si alloys

NASA Astrophysics Data System (ADS)

Nandipati, Giridhar; Jiang, Xiujuan; Vemuri, Rama S.; Mathaudhu, Suveen; Rohatgi, Aashish

2018-01-01

Diffusion of Si atom and vacancy in the A2-phase of α-Fe-Si alloys in the ferromagnetic state, with and without magnetic order and in various temperature ranges, are studied using AKSOME, an on-lattice self-learning KMC code. Diffusion of the Si atom and the vacancy are studied in the dilute limit and up to 12 at.% Si, respectively, in the temperature range 350-700 K. Local Si neighborhood dependent activation energies for vacancy hops were calculated on-the-fly using a broken-bond model based on pairwise interaction. The migration barrier and prefactor for the Si diffusion in the dilute limit were obtained and found to agree with published data within the limits of uncertainty. Simulations results show that the prefactor and the migration barrier for the Si diffusion are approximately an order of magnitude higher, and a tenth of an electron-volt higher, respectively, in the magnetic disordered state than in the fully ordered state. However, the net result is that magnetic disorder does not have a significant effect on Si diffusivity within the range of parameters studied in this work. Nevertheless, with increasing temperature, the magnetic disorder increases and its effect on the Si diffusivity also increases. In the case of vacancy diffusion, with increasing Si concentration, its diffusion prefactor decreases while the migration barrier more or less remained constant and the effect of magnetic disorder increases with Si concentration. Important vacancy-Si/Fe atom exchange processes and their activation barriers were identified, and the effect of energetics on ordered phase formation in Fe-Si alloys are discussed.

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.

Enhanced diffusion weighting generated by selective adiabatic pulse trains

NASA Astrophysics Data System (ADS)

Sun, Ziqi; Bartha, Robert

2007-09-01

A theoretical description and experimental validation of the enhanced diffusion weighting generated by selective adiabatic full passage (AFP) pulse trains is provided. Six phantoms (Ph-1-Ph-6) were studied on a 4 T Varian/Siemens whole body MRI system. Phantoms consisted of 2.8 cm diameter plastic tubes containing a mixture of 10 μm ORGASOL polymer beads and 2 mM Gd-DTPA dissolved in 5% agar (Ph-1) or nickel(II) ammonium sulphate hexahydrate doped (56.3-0.8 mM) water solutions (Ph-2-Ph-6). A customized localization by adiabatic selective refocusing (LASER) sequence containing slice selective AFP pulse trains and pulsed diffusion gradients applied in the phase encoding direction was used to measure 1H 2O diffusion. The b-value associated with the LASER sequence was derived using the Bloch-Torrey equation. The apparent diffusion coefficients measured by LASER were comparable to those measured by a conventional pulsed gradient spin-echo (PGSE) sequence for all phantoms. Image signal intensity increased in Ph-1 and decreased in Ph-2-Ph-6 as AFP pulse train length increased while maintaining a constant echo-time. These experimental results suggest that such AFP pulse trains can enhance contrast between regions containing microscopic magnetic susceptibility variations and homogeneous regions in which dynamic dephasing relaxation mechanisms are dominant.

Evidence of rock matrix back-diffusion and abiotic dechlorination using a field testing approach

NASA Astrophysics Data System (ADS)

Schaefer, Charles E.; Lippincott, David R.; Klammler, Harald; Hatfield, Kirk

2018-02-01

An in situ field demonstration was performed in fractured rock impacted with trichloroethene (TCE) and cis-1,2-dichloroethene (DCE) to assess the impacts of contaminant rebound after removing dissolved contaminants within hydraulically conductive fractures. Using a bedrock well pair spaced 2.4 m apart, TCE and DCE were first flushed with water to create a decrease in dissolved contaminant concentrations. While hydraulically isolating the well pair from upgradient contaminant impacts, contaminant rebound then was observed between the well pair over 151 days. The magnitude, but not trend, of TCE rebound was reasonably described by a matrix back-diffusion screening model that employed an effective diffusion coefficient and first-order abiotic TCE dechlorination rate constant that was based on bench-scale testing. Furthermore, a shift in the TCE:DCE ratio and carbon isotopic enrichment was observed during the rebound, suggesting that both biotic and abiotic dechlorination were occurring within the rock matrix. The isotopic data and back-diffusion model together served as a convincing argument that matrix back-diffusion was the mechanism responsible for the observed contaminant rebound. Results of this field demonstration highlight the importance and applicability of rock matrix parameters determined at the bench-scale, and suggest that carbon isotopic enrichment can be used as a line of evidence for abiotic dechlorination within rock matrices.

Roles of Segmental and Oligomeric Diffusion on the Gel Effect in Free Radical Polymerization

NASA Astrophysics Data System (ADS)

Wisnudel, M. B.; Torkelson, J. M.

1996-03-01

Termination between radicals has been simulated by phosphorescence quenching, showing strong roles for segmental and oligomeric radical self-diffusion in the origin of the gel effect. Quenching rate constants (k_q) were measured between benzil-terminated polymer as a function of anthracene-terminated polymer in polymer solutions. In dilute solution, interactions between 10k or 73k MW benzil-terminated polystyrene (PS- B) and anthracence-terminated polystyrene (PS-A) of varying MW, the MW effect is weaker than the Smoluchowski eq. prediction (kq MW^- 0.5). At higher concentration, interactions of PS-B and PS-A of like MW show only weak dependence of kq on MW and a concentration dependence similar to that of segmental mobility, indicating that segmental diffusion is important in termination. Finally, with interactions between 73k MW PS-B and PS-A of varying MW at 35 wt% PS, kq decreases by a factor of 10 in going from MW's of 100 to 1000 g/mol; beyond 1000 g/mol, kq is MW independent. Such effects cannot be explained by polymer-radical self-diffusion. However, they support the notion that the gel effect onset is associated with the concentration dependence of oligomeric radical self-diffusion and polymer radical chain-end segmental mobility.

Phototransformation Rate Constants of PAHs Associated with Soot Particles

PubMed Central

Kim, Daekyun; Young, Thomas M.; Anastasio, Cort

2013-01-01

Photodegradation is a key process governing the residence time and fate of polycyclic aromatic hydrocarbons (PAHs) in particles, both in the atmosphere and after deposition. We have measured photodegradation rate constants of PAHs in bulk deposits of soot particles illuminated with simulated sunlight. The photodegradation rate constants at the surface (k0p), the effective diffusion coefficients (Deff), and the light penetration depths (z0.5) for PAHs on soot layers of variable thickness were determined by fitting experimental data with a model of coupled photolysis and diffusion. The overall disappearance rates of irradiated low molecular weight PAHs (with 2-3 rings) on soot particles were influenced by fast photodegradation and fast diffusion kinetics, while those of high molecular weight PAHs (with 4 or more rings) were apparently controlled by either the combination of slow photodegradation and slow diffusion kinetics or by very slow diffusion kinetics alone. The value of z0.5 is more sensitive to the soot layer thickness than the k0p value. As the thickness of the soot layer increases, the z0.5 values increase, but the k0p values are almost constant. The effective diffusion coefficients calculated from dark experiments are generally higher than those from the model fitting method for illumination experiments. Due to the correlation between k0p and z0.5 in thinner layers, Deff should be estimated by an independent method for better accuracy. Despite some limitations of the model used in this study, the fitted parameters were useful for describing empirical results of photodegradation of soot-associated PAHs. PMID:23247292

Fractional calculus and morphogen gradient formation

NASA Astrophysics Data System (ADS)

Yuste, Santos Bravo; Abad, Enrique; Lindenberg, Katja

2012-12-01

Some microscopic models for reactive systems where the reaction kinetics is limited by subdiffusion are described by means of reaction-subdiffusion equations where fractional derivatives play a key role. In particular, we consider subdiffusive particles described by means of a Continuous Time Random Walk (CTRW) model subject to a linear (first-order) death process. The resulting fractional equation is employed to study the developmental biology key problem of morphogen gradient formation for the case in which the morphogens are subdiffusive. If the morphogen degradation rate (reactivity) is constant, we find exponentially decreasing stationary concentration profiles, which are similar to the profiles found when the morphogens diffuse normally. However, for the case in which the degradation rate decays exponentially with the distance to the morphogen source, we find that the morphogen profiles are qualitatively different from the profiles obtained when the morphogens diffuse normally.

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.

Diffusivity anomaly in modified Stillinger-Weber liquids

NASA Astrophysics Data System (ADS)

Sengupta, Shiladitya; Vasisht, Vishwas V.; Sastry, Srikanth

2014-01-01

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids.

Diffusion and Binding of Mismatch Repair Protein, MSH2, in Breast Cancer Cells at Different Stages of Neoplastic Transformation

PubMed Central

Sigley, Justin; Jarzen, John; Scarpinato, Karin; Guthold, Martin; Pu, Tracey; Nelli, Daniel; Low, Josiah

2017-01-01

The interior of cells is a highly complex medium, containing numerous organelles, a matrix of different fibers and a viscous, aqueous fluid of proteins and small molecules. The interior of cells is also a highly dynamic medium, in which many components move, either by active transport or passive diffusion. The mobility and localization of proteins inside cells can provide important insights into protein function and also general cellular properties, such as viscosity. Neoplastic transformation affects numerous cellular properties, and our goal was to investigate the diffusional and binding behavior of the important mismatch repair (MMR) protein MSH2 in live human cells at various stages of neoplastic transformation. Toward this end, noncancerous, immortal, tumorigenic, and metastatic mammary epithelial cells were transfected with EGFP and EGFP-tagged MSH2. MSH2 forms two MMR proteins (MutSα and MutSβ) and we assume MSH2 is in the complex MutSα, though our results are similar in either case. Unlike the MutS complexes that bind to nuclear DNA, EGFP diffuses freely. EGFP and MutSα-EGFP diffusion coefficients were determined in the cytoplasm and nucleus of each cell type using fluorescence recovery after photobleaching. Diffusion coefficients were 14–24 μm2/s for EGFP and 3–7 μm2/s for MutSα-EGFP. EGFP diffusion increased in going from noncancerous to immortal cells, indicating a decrease in viscosity, with smaller changes in subsequent stages. MutSα produces an effective diffusion coefficient that, coupled with the free EGFP diffusion measurements, can be used to extract a pure diffusion coefficient and a pseudo-equilibrium constant K*. The MutSα nuclear K* increased sixfold in the first stage of cancer and then decreased in the more advanced stages. The ratio of nuclear to cytoplasmic K*for MutSα increased almost two orders of magnitude in going from noncancerous to immortal cells, suggesting that this quantity may be a sensitive metric for recognizing the onset of cancer. PMID:28125613

Anomalous diffusion with linear reaction dynamics: from continuous time random walks to fractional reaction-diffusion equations.

PubMed

Henry, B I; Langlands, T A M; Wearne, S L

2006-09-01

We have revisited the problem of anomalously diffusing species, modeled at the mesoscopic level using continuous time random walks, to include linear reaction dynamics. If a constant proportion of walkers are added or removed instantaneously at the start of each step then the long time asymptotic limit yields a fractional reaction-diffusion equation with a fractional order temporal derivative operating on both the standard diffusion term and a linear reaction kinetics term. If the walkers are added or removed at a constant per capita rate during the waiting time between steps then the long time asymptotic limit has a standard linear reaction kinetics term but a fractional order temporal derivative operating on a nonstandard diffusion term. Results from the above two models are compared with a phenomenological model with standard linear reaction kinetics and a fractional order temporal derivative operating on a standard diffusion term. We have also developed further extensions of the CTRW model to include more general reaction dynamics.

On the Boundary Condition Between Two Multiplying Media

DOE R&D Accomplishments Database

Friedman, F. L.; Wigner, E. P.

1944-04-19

The transition region between two parts of a pile which have different compositions is investigated. In the case where the moderator is the same in both parts of the pile, it is found that the diffusion constant times thermal neutron density plus diffusion constant times fast neutron density satisfies the usual pile equations everywhere, right to the boundary. More complicated formulae apply in a more general case.

Study of kinetic desorption rate constant in fish muscle and agarose gel model using solid phase microextraction coupled with liquid chromatography with tandem mass spectrometry.

PubMed

Togunde, Oluranti Paul; Oakes, Ken; Servos, Mark; Pawliszyn, Janusz

2012-09-12

This study aims to use solid phase microextraction (SPME), a simple tool to investigate diffusion rate (time) constant of selected pharmaceuticals in gel and fish muscle by comparing desorption rate of diffusion of the drugs in both agarose gel prepared with phosphate-buffered saline (PBS; pH 7.4) and fish muscle. The gel concentration (agarose gel model) that could be used to simulate tissue matrix (fish muscle) for free diffusion of drugs under in vitro and in vivo conditions was determined to model mass transfer phenomena between fibre polymer coating and environmental matrix such that partition coefficients and desorption time constant (diffusion coefficient) can be determined. SPME procedure involves preloading the extraction phase (fibre) with the standards from spiked PBS for 1h via direct extraction. Subsequently, the preloaded fibre is introduced to the sample such fish or agarose gel for specified time ranging from 0.5 to 60 h. Then, fibre is removed at specified time and desorbed in 100 μL of desorption solution (acetonitrile: water 1:1) for 90 min under agitation speed of 1000 rpm. The samples extract were immediately injected to the instrument and analysed using liquid chromatography coupled with tandem mass spectrometry (LC/MS/MS). The limit of detection of the method in gel and fish muscle was 0.01-0.07 ng mL(-1) and 0.07-0.34 ng g(-1), respectively, while the limit quantification was 0.10-0.20 ng mL(-1) in gel samples and 0.40-0.97 ng g(-1) in fish sample. The reproducibility of the method was good (5-15% RSD). The results suggest that kinetics of desorption of the compounds in fish tissue and different viscosity of gel can be determined using desorption time constant. In this study, desorption time constant which is directly related to desorption rate (diffusion kinetics) of selected drugs from the fibre to the gel matrix is faster as the viscosity of the gel matrix reduces from 2% (w/v) to 0.8% (w/v). As the concentration of gel reduces, viscosity of the gel will be reduced therefore allowing faster diffusion which invariably affect desorption time constant. Also, desorption time constant of model drugs in the fish muscle and 0.8-0.9% (w/v) gel model are similar based on free diffusion of studied compounds. In addition, in vitro and in vivo desorption time constant comparison shows that desorption time constant in an in vivo system (live fish muscle) is generally higher than an in vitro system (dead fish muscle) except for sertraline and nordiazepam. This study demonstrates SPME as a simple investigative tool to understand kinetics of desorption in an in vivo system with a goal to measure desorption rate of pharmaceuticals in fish. Copyright © 2011 Elsevier B.V. All rights reserved.

Proton-driven spin diffusion in rotating solids via reversible and irreversible quantum dynamics

PubMed Central

Veshtort, Mikhail; Griffin, Robert G.

2011-01-01

Proton-driven spin diffusion (PDSD) experiments in rotating solids have received a great deal of attention as a potential source of distance constraints in large biomolecules. However, the quantitative relationship between the molecular structure and observed spin diffusion has remained obscure due to the lack of an accurate theoretical description of the spin dynamics in these experiments. We start with presenting a detailed relaxation theory of PDSD in rotating solids that provides such a description. The theory applies to both conventional and radio-frequency-assisted PDSD experiments and extends to the non-Markovian regime to include such phenomena as rotational resonance (R2). The basic kinetic equation of the theory in the non-Markovian regime has the form of a memory function equation, with the role of the memory function played by the correlation function. The key assumption used in the derivation of this equation expresses the intuitive notion of the irreversible dissipation of coherences in macroscopic systems. Accurate expressions for the correlation functions and for the spin diffusion constants are given. The theory predicts that the spin diffusion constants governing the multi-site PDSD can be approximated by the constants observed in the two-site diffusion. Direct numerical simulations of PDSD dynamics via reversible Liouville-von Neumann equation are presented to support and compliment the theory. Remarkably, an exponential decay of the difference magnetization can be observed in such simulations in systems consisting of only 12 spins. This is a unique example of a real physical system whose typically macroscopic and apparently irreversible behavior can be traced via reversible microscopic dynamics. An accurate value for the spin diffusion constant can be usually obtained through direct simulations of PDSD in systems consisting of two 13C nuclei and about ten 1H nuclei from their nearest environment. Spin diffusion constants computed by this method are in excellent agreement with the spin diffusion constants obtained through equations given by the relaxation theory of PDSD. The constants resulting from these two approaches were also in excellent agreement with the results of 2D rotary resonance recoupling proton-driven spin diffusion (R3-PDSD) experiments performed in three model compounds, where magnetization exchange occurred over distances up to 4.9 Å. With the methodology presented, highly accurate internuclear distances can be extracted from such data. Relayed transfer of magnetization between distant nuclei appears to be the main (and apparently resolvable) source of uncertainty in such measurements. The non-Markovian kinetic equation was applied to the analysis of the R2 spin dynamics. The conventional semi-phenomenological treatment of relxation in R2 has been shown to be equivalent to the assumption of the Lorentzian spectral density function in the relaxatoin theory of PDSD. As this assumption is a poor approximation in real physical systems, the conventional R2 treatment is likely to carry a significant model error that has not been recognized previously. The relaxation theory of PDSD appears to provide an accurate, parameter-free alternative. Predictions of this theory agreed well with the full quantum mechanical simulations of the R2 dynamics in the few simple model systems we considered. PMID:21992326

Synthesis and characterization of nanocrystalline LaMnO3 modified BaTiO3 ferroelectric ceramics prepared by chemical route

NASA Astrophysics Data System (ADS)

Dhak, Prasanta; Adak, Mrinal Kanti; Dhak, Debasis

2016-02-01

Nanocrystalline Ba1-3xTi1-3xLa2xMn4xO3, [x = 0.006, 0.008, 0.01 and 0.05] (abbreviated hereafter as BTLM) by chemical route. The phase formation and purity were checked by X-ray diffraction (XRD) study and transmission electron microscopy (TEM). The grain morphology after sintering was studied by scanning electron microscopy (SEM). The crystallite sizes range from 21 nm to 30 nm, while the particle size ranges between 27 nm and 38 nm. The grain size 212 nm and grain density 96.8% were found to be maximum for BTLM x = 0.05 and x = 0.01, respectively. The temperature dependence of dielectric constants was found to be more diffused and the peak value of the dielectric constant was decreased and more flat with the increase of the substituent concentration. The tangent loss was found to be decreased and reached to the minimum value of 0.032 for BTLM x = 0.05. The remnant polarization Pr, was 10 μC/cm2 for BTLM x = 0.01.

Modelling bioaccumulation of semi-volatile organic compounds (SOCs) from air in plants based on allometric principles.

PubMed

Steyaert, Nils L L; Hauck, Mara; Van Hulle, Stijn W H; Hendriks, A Jan

2009-10-01

A model was developed for gaseous plant-air exchange of semi-volatile organic compounds. Based on previous soil-plant modelling, uptake and elimination kinetics were scaled as a function of plant mass and octanol-air partition ratios. Exchange of chemicals was assumed to be limited by resistances encountered during diffusion through a laminar boundary layer of air and permeation through the cuticle of the leaf. The uptake rate constant increased and the elimination rate constant decreased with the octanol-air partition ratio both apparently levelling off at high values. Differences in kinetics between species could be explained by their masses. Validation on independent data showed that bio-concentration factors of PCBs, chlorobenzenes and other chemicals were predicted well by the model. For pesticides, polycyclic aromatic hydrocarbons and dioxins deviations occurred.

Theory of a time-dependent heat diffusion determination of thermal diffusivities with a single temperature measurement

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

Perez, R. B.; Carroll, R. M.; Sisman, O.

1971-02-01

A method to measure the thermal diffusivity of reactor fuels during irradiation is developed, based on a time-dependent heat diffusion equation. With this technique the temperature is measured at only one point in the fuel specimen. This method has the advantage that it is not necessary to know the heat generation (a difficult evaluation during irradiation). The theory includes realistic boundary conditions, applicable to actual experimental systems. The parameters are the time constants associated with the first two time modes in the temperature-vs-time curve resulting from a step change in heat input to the specimen. With the time constants andmore » the necessary material properties and dimensions of the specimen and specimen holder, the thermal diffusivity of the specimen can be calculated.« less

Transient diffraction grating measurements of molecular diffusion in the undergraduate laboratory

NASA Astrophysics Data System (ADS)

Spiegel, Daniel R.; Tuli, Santona

2011-07-01

Diffusion is a central process in many biological, chemical, and physical systems. We describe an experiment that employs the interference of laser beams to allow the measurement of molecular diffusion on submillimeter length scales. The interference fringes of two intersecting pump beams within a dye solution create a sinusoidal distribution of long-lived molecular excited states. A third probe beam is incident at a wavelength at which the indices of refraction of the ground and excited states are different, so the probe beam diffracts from the spatially periodic excited-state pattern. After the pump beams are switched off, the excited-state periodicity washes out as the system diffuses back to equilibrium. The molecular diffusion constant is obtained from the rate constant of the exponential decay of the diffracted beam. It is also possible to measure the excited-state lifetime.

A comparative study on the effect of Curcumin and Chlorin-p6 on the diffusion of two organic cations across a negatively charged lipid bilayer probed by second harmonic spectroscopy

NASA Astrophysics Data System (ADS)

Saini, R. K.; Varshney, G. K.; Dube, A.; Gupta, P. K.; Das, K.

2014-09-01

The influence of Curcumin and Chlorin-p6 (Cp6) on the real time diffusion kinetics of two organic cations, LDS (LDS-698) and Malachite Green (MG) across a negatively charged phospholipid bilayer is investigated by Second Harmonic (SH) spectroscopy. The diffusion time constant of LDS at neutral pH in liposomes containing either Curcumin or Cp6 is significantly reduced, the effect being more pronounced with Curcumin. At acidic pH, the quantum of reduction in the diffusion time constant of MG by both the drugs was observed to be similar. The relative changes in the average diffusion time constants of the cations with increasing drug concentration at pH 5.0 and 7.4 shows a substantial pH effect for Curcumin induced membrane permeability, while a modest pH effect was observed for Cp6 induced membrane permeability. Based on available evidence this can be attributed to the increased interaction between the drug and the polar head groups of the lipid at pH 7.4 where the drug resides closer to the lipid-water interface.

Diffusion with chemical reaction: An attempt to explain number density anomalies in experiments involving alkali vapor

NASA Technical Reports Server (NTRS)

Snow, W. L.

1974-01-01

The mutual diffusion of two reacting gases is examined which takes place in a bath of inert gas atoms. Solutions are obtained between concentric spheres, each sphere acting as a source for one of the reactants. The calculational model is used to illustrate severe number density gradients observed in absorption experiments with alkali vapor. Severe gradients result when sq root k/D R is approximately 5 where k, D, and R are respectively the second order rate constant, the multicomponent diffusion constant, and the geometrical dimension of the experiment.

Absence of a charge diffusion pole at finite energies in an exactly solvable interacting flat-band model in d dimensions

NASA Astrophysics Data System (ADS)

Phillips, Philip W.; Setty, Chandan; Zhang, Shuyi

2018-05-01

Motivated by recent bounds for charge diffusion in critical matter, we investigate the following question: What sets the scale for the velocity for diffusing degrees of freedom in a scale-invariant system? To make our statements precise, we analyze the diffusion pole in an exactly solvable model for a Mott transition in the presence of a long-range interaction term. To achieve scale invariance, we limit our discussion to the flat-band regime. We find in this limit that the diffusion pole, which would normally obtain at finite energy, is pushed to zero energy, resulting in a vanishing of the diffusion constant. This occurs even in the presence of interactions in certain limits, indicating the robustness of this result to the inclusion of a scale in the problem. Consequently, scale invariance precludes any reasonable definition of the diffusion constant. Nonetheless, we do find that a scale can be defined, albeit irrelevant to diffusion, which is the product of the squared band velocity and the density of states.

Relationship between the specific surface area of rust and the electrochemical behavior of rusted steel in a wet-dry acid corrosion environment

NASA Astrophysics Data System (ADS)

Liu, Wei; Zhao, Qing-he; Li, Shuan-zhu

2017-01-01

The relationship between the specific surface area (SSA) of rust and the electrochemical behavior of rusted steel under wet-dry acid corrosion conditions was investigated. The results showed that the corrosion current density first increased and then decreased with increasing SSA of the rust during the corrosion process. The structure of the rust changed from single-layer to double-layer, and the γ-FeOOH content decreased in the inner layer of the rust with increasing corrosion time; by contrast, the γ-FeOOH content in the outer layer was constant. When the SSA of the rust was lower than the critical SSA corresponding to the relative humidity during the drying period, condensed water in the micropores of the rust could evaporate, which prompted the diffusion of O2 into the rust and the following formation process of γ-FeOOH, leading to an increase of corrosion current density with increasing corrosion time. However, when the SSA of the rust reached or exceeded the critical SSA, condensate water in the micro-pores of the inner layer of the rust could not evaporate which inhibited the diffusion of O2 and decreased the γ-FeOOH content in the inner rust, leading to a decrease of corrosion current density with increasing corrosion time.

Mass transport by diffusion

NASA Technical Reports Server (NTRS)

Baird, James K.

1987-01-01

For the purpose of determining diffusion coefficients as required for electrodeposition studies and other applications, a diaphragm cell and an isothermal water bath were constructed. the calibration of the system is discussed. On the basis of three calibration runs on the diaphram cell, researchers concluded that the cell constant beta equals 0.12 cm -2 . Other calibration runs in progress should permit the cell constant to be determined with an accuracy of one percent.

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; Myers, M. T.; Shao, L.; Kucheyev, S. O.

2015-10-01

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ˜4-13 ms and a diffusion length of ˜15-50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

Absolute protein-protein association rate constants from flexible, coarse-grained Brownian dynamics simulations: the role of intermolecular hydrodynamic interactions in barnase-barstar association.

PubMed

Frembgen-Kesner, Tamara; Elcock, Adrian H

2010-11-03

Theory and computation have long been used to rationalize the experimental association rate constants of protein-protein complexes, and Brownian dynamics (BD) simulations, in particular, have been successful in reproducing the relative rate constants of wild-type and mutant protein pairs. Missing from previous BD studies of association kinetics, however, has been the description of hydrodynamic interactions (HIs) between, and within, the diffusing proteins. Here we address this issue by rigorously including HIs in BD simulations of the barnase-barstar association reaction. We first show that even very simplified representations of the proteins--involving approximately one pseudoatom for every three residues in the protein--can provide excellent reproduction of the absolute association rate constants of wild-type and mutant protein pairs. We then show that simulations that include intermolecular HIs also produce excellent estimates of association rate constants, but, for a given reaction criterion, yield values that are decreased by ∼35-80% relative to those obtained in the absence of intermolecular HIs. The neglect of intermolecular HIs in previous BD simulation studies, therefore, is likely to have contributed to the somewhat overestimated absolute rate constants previously obtained. Consequently, intermolecular HIs could be an important component to include in accurate modeling of the kinetics of macromolecular association events. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Interactions and diffusion in fine-stranded β-lactoglobulin gels determined via FRAP and binding.

PubMed

Schuster, Erich; Hermansson, Anne-Marie; Ohgren, Camilla; Rudemo, Mats; Lorén, Niklas

2014-01-07

The effects of electrostatic interactions and obstruction by the microstructure on probe diffusion were determined in positively charged hydrogels. Probe diffusion in fine-stranded gels and solutions of β-lactoglobulin at pH 3.5 was determined using fluorescence recovery after photobleaching (FRAP) and binding, which is widely used in biophysics. The microstructures of the β-lactoglobulin gels were characterized using transmission electron microscopy. The effects of probe size and charge (negatively charged Na2-fluorescein (376Da) and weakly anionic 70kDa FITC-dextran), probe concentration (50 to 200 ppm), and β-lactoglobulin concentration (9% to 12% w/w) on the diffusion properties and the electrostatic interaction between the negatively charged probes and the positively charged gels or solutions were evaluated. The results show that the diffusion of negatively charged Na2-fluorescein is strongly influenced by electrostatic interactions in the positively charged β-lactoglobulin systems. A linear relationship between the pseudo-on binding rate constant and the β-lactoglobulin concentration for three different probe concentrations was found. This validates an important assumption of existing biophysical FRAP and binding models, namely that the pseudo-on binding rate constant equals the product of the molecular binding rate constant and the concentration of the free binding sites. Indicators were established to clarify whether FRAP data should be analyzed using a binding-diffusion model or an obstruction-diffusion model. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Size and shape effects on diffusion and absorption of colloidal particles near a partially absorbing sphere: implications for uptake of nanoparticles in animal cells.

PubMed

Shi, Wendong; Wang, Jizeng; Fan, Xiaojun; Gao, Huajian

2008-12-01

A mechanics model describing how a cell membrane with diffusive mobile receptors wraps around a ligand-coated cylindrical or spherical particle has been recently developed to model the role of particle size in receptor-mediated endocytosis. The results show that particles in the size range of tens to hundreds of nanometers can enter cells even in the absence of clathrin or caveolin coats. Here we report further progress on modeling the effects of size and shape in diffusion, interaction, and absorption of finite-sized colloidal particles near a partially absorbing sphere. Our analysis indicates that, from the diffusion and interaction point of view, there exists an optimal hydrodynamic size of particles, typically in the nanometer regime, for the maximum rate of particle absorption. Such optimal size arises as a result of balance between the diffusion constant of the particles and the interaction energy between the particles and the absorbing sphere relative to the thermal energy. Particles with a smaller hydrodynamic radius have larger diffusion constant but weaker interaction with the sphere while larger particles have smaller diffusion constant but stronger interaction with the sphere. Since the hydrodynamic radius is also determined by the particle shape, an optimal hydrodynamic radius implies an optimal size as well as an optimal aspect ratio for a nonspherical particle. These results show broad agreement with experimental observations and may have general implications on interaction between nanoparticles and animal cells.

Size and shape effects on diffusion and absorption of colloidal particles near a partially absorbing sphere: Implications for uptake of nanoparticles in animal cells

NASA Astrophysics Data System (ADS)

Shi, Wendong; Wang, Jizeng; Fan, Xiaojun; Gao, Huajian

2008-12-01

A mechanics model describing how a cell membrane with diffusive mobile receptors wraps around a ligand-coated cylindrical or spherical particle has been recently developed to model the role of particle size in receptor-mediated endocytosis. The results show that particles in the size range of tens to hundreds of nanometers can enter cells even in the absence of clathrin or caveolin coats. Here we report further progress on modeling the effects of size and shape in diffusion, interaction, and absorption of finite-sized colloidal particles near a partially absorbing sphere. Our analysis indicates that, from the diffusion and interaction point of view, there exists an optimal hydrodynamic size of particles, typically in the nanometer regime, for the maximum rate of particle absorption. Such optimal size arises as a result of balance between the diffusion constant of the particles and the interaction energy between the particles and the absorbing sphere relative to the thermal energy. Particles with a smaller hydrodynamic radius have larger diffusion constant but weaker interaction with the sphere while larger particles have smaller diffusion constant but stronger interaction with the sphere. Since the hydrodynamic radius is also determined by the particle shape, an optimal hydrodynamic radius implies an optimal size as well as an optimal aspect ratio for a nonspherical particle. These results show broad agreement with experimental observations and may have general implications on interaction between nanoparticles and animal cells.

Effects of radial distribution of entropy diffusivity on critical modes of anelastic thermal convection in rotating spherical shells

NASA Astrophysics Data System (ADS)

Sasaki, Youhei; Takehiro, Shin-ichi; Ishiwatari, Masaki; Yamada, Michio

2018-03-01

Linear stability analysis of anelastic thermal convection in a rotating spherical shell with entropy diffusivities varying in the radial direction is performed. The structures of critical convection are obtained in the cases of four different radial distributions of entropy diffusivity; (1) κ is constant, (2) κT0 is constant, (3) κρ0 is constant, and (4) κρ0T0 is constant, where κ is the entropy diffusivity, T0 is the temperature of basic state, and ρ0 is the density of basic state, respectively. The ratio of inner and outer radii, the Prandtl number, the polytropic index, and the density ratio are 0.35, 1, 2, and 5, respectively. The value of the Ekman number is 10-3 or 10-5 . In the case of (1), where the setup is same as that of the anelastic dynamo benchmark (Jones et al., 2011), the structure of critical convection is concentrated near the outer boundary of the spherical shell around the equator. However, in the cases of (2), (3) and (4), the convection columns attach the inner boundary of the spherical shell. A rapidly rotating annulus model for anelastic systems is developed by assuming that convection structure is uniform in the axial direction taking into account the strong effect of Coriolis force. The annulus model well explains the characteristics of critical convection obtained numerically, such as critical azimuthal wavenumber, frequency, Rayleigh number, and the cylindrically radial location of convection columns. The radial distribution of entropy diffusivity, or more generally, diffusion properties in the entropy equation, is important for convection structure, because it determines the distribution of radial basic entropy gradient which is crucial for location of convection columns.

Phototransformation rate constants of PAHs associated with soot particles.

PubMed

Kim, Daekyun; Young, Thomas M; Anastasio, Cort

2013-01-15

Photodegradation is a key process governing the residence time and fate of polycyclic aromatic hydrocarbons (PAHs) in particles, both in the atmosphere and after deposition. We have measured photodegradation rate constants of PAHs in bulk deposits of soot particles illuminated with simulated sunlight. The photodegradation rate constants at the surface (k(p)(0)), the effective diffusion coefficients (D(eff)), and the light penetration depths (z(0.5)) for PAHs on soot layers of variable thickness were determined by fitting experimental data with a model of coupled photolysis and diffusion. The overall disappearance rates of irradiated low molecular weight PAHs (with 2-3 rings) on soot particles were influenced by fast photodegradation and fast diffusion kinetics, while those of high molecular weight PAHs (with 4 or more rings) were apparently controlled by either the combination of slow photodegradation and slow diffusion kinetics or by very slow diffusion kinetics alone. The value of z(0.5) is more sensitive to the soot layer thickness than the k(p)(0) value. As the thickness of the soot layer increases, the z(0.5) values increase, but the k(p)(0) values are almost constant. The effective diffusion coefficients calculated from dark experiments are generally higher than those from the model fitting method for illumination experiments. Due to the correlation between k(p)(0) and z(0.5) in thinner layers, D(eff) should be estimated by an independent method for better accuracy. Despite some limitations of the model used in this study, the fitted parameters were useful for describing empirical results of photodegradation of soot-associated PAHs. Copyright © 2012 Elsevier B.V. All rights reserved.

Monte Carlo analysis on probe performance for endoscopic diffuse optical spectroscopy of tubular organ

NASA Astrophysics Data System (ADS)

Zhang, Yunyao; Zhu, Jingping; Cui, Weiwen; Nie, Wei; Li, Jie; Xu, Zhenghong

2015-03-01

We investigated the performance of endoscopic diffuse optical spectroscopy probes with circular or linear fiber arrangements for tubular organ cancer detection. Probe performance was measured by penetration depth. A Monte Carlo model was employed to simulate light transport in the hollow cylinder that both emits and receives light from the inner boundary of the sample. The influence of fiber configurations and tissue optical properties on penetration depth was simulated. The results show that under the same condition, probes with circular fiber arrangement penetrate deeper than probes with linear fiber arrangement, and the difference between the two probes' penetration depth decreases with an increase in the 'distance between source and detector (SD)' and the radius of the probe. Other results show that the penetration depths and their differences both decrease with an increase in the absorption coefficient and the reduced scattering coefficient but remain constant with changes in the anisotropy factor. Moreover, the penetration depth was more affected by the absorption coefficient than the reduced scattering coefficient. It turns out that in NIR band, probes with linear fiber arrangements are more appropriate for diagnosing superficial cancers, whereas probes with circular fiber arrangements should be chosen for diagnosing adenocarcinoma. But in UV-VIS band, the two probe configurations exhibit nearly the same. These results are useful in guiding endoscopic diffuse optical spectroscopy-based diagnosis for esophageal, cervical, colorectal and other cancers.

Kinetics of binding of chicken cystatin to papain.

PubMed

Björk, I; Alriksson, E; Ylinenjärvi, K

1989-02-21

The kinetics of binding of chicken cystatin to papain were studied by stopped-flow fluorometry under pseudo-first-order conditions, i.e., with an excess of inhibitor. All reactions showed first-order behavior, and the observed pseudo-first-order rate constant increased linearly with the cystatin concentration up to the highest concentration that could be studied, 35 microM. The analyses thus provided no evidence for a limiting rate resulting from a conformational change stabilizing an initial encounter complex, in contrast with previous studies of reactions between serine proteinases and their protein inhibitors. The second-order association rate constant for complex formation was 9.9 X 10(6) M-1 s-1 at 25 degrees C, pH 7.4, I = 0.15, for both forms of cystatin, 1 and 2. This value approaches that expected for a diffusion-controlled rate. The temperature dependence of the association rate constant gave an enthalpy of activation at 25 degrees C of 31.5 kJ mol-1 and an entropy of activation at 25 degrees C of -7 J K-1 mol-1, compatible with no appreciable conformational change during the reaction. The association rate constant was independent of pH between pH 6 and 8 but decreased at lower and higher pH in a manner consistent with involvement of an unprotonated acid group with a pKa of 4-4.5 and a protonated basic group with a pKa of 9-9.5 in the interaction. The association rate constant was unaffected by ionic strengths between 0.15 and 1.0 but decreased somewhat at lower ionic strengths. Incubation of the complex between cystatin 2 and papain with an excess of cystatin 1 resulted in slow displacement of cystatin 2 from the complex.(ABSTRACT TRUNCATED AT 250 WORDS)

Investigation of Chemical and Physical Changes to Bioapatite During Fossilization Using Trace Element Geochemistry, Infrared Spectroscopy and Stable Isotopes

NASA Astrophysics Data System (ADS)

Suarez, C. A.; Kohn, M. J.

2013-12-01

Bioapatite in the form of vertebrate bone can be used for a wide variety of paleo-proxies, from determination of ancient diet to the isotopic composition of meteoric water. Bioapatite alteration during diagenesis is a constant barrier to the use of fossil bone as a paleo-proxy. To elucidate the physical and chemical alteration of bone apatite during fossilization, we analyzed an assortment of fossil bones of different ages for trace elements, using LA-ICP-MS, stable isotopes, and reflected IR spectroscopy. One set of fossil bones from the Pleistocene of Idaho show a diffusion recrystallization profile, however, rare earth element (REE) profiles indicate diffusion adsorption. This suggests that REE diffusion is controlled by changing (namely decreasing) boundary conditions (i.e. decreasing concentration of REE in surrounding pore fluids). Reflected IR analysis along this concentration profile reveal that areas high in U have lost type A carbonate from the crystal structure in addition to water and organics. Stable isotopic analysis of carbon and oxygen will determine what, if any, change in the isotopic composition of the carbonate component of apatite has occurred do to the diffusion and recrystallization process. Analysis of much older bone from the Cretaceous of China reveal shallow REE and U concentration profiles and very uniform reflected IR spectra with a significant loss of type A carbonate throughout the entire bone cortex. Analysis of stable isotopes through the bone cortex will be compared to the stable isotopes collected from the Pleistocene of Idaho.

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.

Heat Diffusion in Gases, Including Effects of Chemical Reaction

NASA Technical Reports Server (NTRS)

Hansen, C. Frederick

1960-01-01

The diffusion of heat through gases is treated where the coefficients of thermal conductivity and diffusivity are functions of temperature. The diffusivity is taken proportional to the integral of thermal conductivity, where the gas is ideal, and is considered constant over the temperature interval in which a chemical reaction occurs. The heat diffusion equation is then solved numerically for a semi-infinite gas medium with constant initial and boundary conditions. These solutions are in a dimensionless form applicable to gases in general, and they are used, along with measured shock velocity and heat flux through a shock reflecting surface, to evaluate the integral of thermal conductivity for air up to 5000 degrees Kelvin. This integral has the properties of a heat flux potential and replaces temperature as the dependent variable for problems of heat diffusion in media with variable coefficients. Examples are given in which the heat flux at the stagnation region of blunt hypersonic bodies is expressed in terms of this potential.

Encapsulation of concentrated hemoglobin solution in phospholipid vesicles retards the reaction with NO, but not CO, by intracellular diffusion barrier.

PubMed

Sakai, Hiromi; Sato, Atsushi; Masuda, Kaoru; Takeoka, Shinji; Tsuchida, Eishun

2008-01-18

One physiological significance of the red blood cell (RBC) structure is that NO binding of Hb is retarded by encapsulation with the cell membrane. To clarify the mechanism, we analyzed Hb-vesicles (HbVs) with different intracellular Hb concentrations, [Hb](in), and different particle sizes using stopped-flow spectrophotometry. The apparent NO binding rate constant, k(on)('(NO)), of HbV at [Hb](in) = 1 g/dl was 2.6 x 10(7) m(-1) s(-1), which was almost equal to k(on)((NO)) of molecular Hb, indicating that the lipid membrane presents no obstacle for NO binding. With increasing [Hb](in) to 35 g/dl, k(on)('(NO)) decreased to 0.9 x 10(7) m(-1) s(-1), which was further decreased to 0.5 x 10(7) m(-1) s(-1) with enlarging particle diameter from 265 to 452 nm. For CO binding, which is intrinsically much slower than NO binding, k(on)('(CO)) did not change greatly with [Hb](in) and the particle diameter. Results obtained using diffusion simulations coupled with elementary binding reactions concur with these tendencies and clarify that NO is trapped rapidly by Hb from the interior surface region to the core of HbV at a high [Hb](in), retarding NO diffusion toward the core of HbV. In contrast, slow CO binding allows time for further CO-diffusion to the core. Simulations extrapolated to larger particles (8 mum) showing retardation even for CO binding. The obtained k(on)('(NO)) and k(on)('(NO)) yield values similar to those reported for RBCs. In summary, the intracellular, not extracellular, diffusion barrier is predominant due to the rapid NO binding that induces a rapid sink of NO from the interior surface to the core, retarding further NO diffusion and binding.

Effect of Gravity Level on the Particle Shape and Size During Zeolite Crystal Growth

NASA Technical Reports Server (NTRS)

Song, Hong-Wei; Ilebusi, Olusegun J.; Sacco, Albert, Jr.

2003-01-01

A microscopic diffusion model is developed to represent solute transport in the boundary layer of a growing zeolite crystal. This model is used to describe the effect of gravity on particle shape and solute distribution. Particle dynamics and crystal growth kinetics serve as the boundary conditions of flow and convection-diffusion equations. A statistical rate theory is used to obtain the rate of solute transport across the growing interface, which is expressed in terms of concentration and velocity of solute species. Microgravity can significantly decrease the solute velocity across the growing interface compared to its earth-based counterpart. The extent of this reduction highly depends on solute diffusion constant in solution. Under gravity, the flow towards the crystal enhances solute transport rate across the growing interface while the flow away from crystals reduces this rate, suggesting a non-uniform growth rate and thus an elliptic final shape. However, microgravity can significantly reduce the influence of flow and obtain a final product with perfect spherical shape. The model predictions compare favorably with the data of space experiment of zeolites grown in space.

Kinetics and equilibrium of solute diffusion into human hair.

PubMed

Wang, Liming; Chen, Longjian; Han, Lujia; Lian, Guoping

2012-12-01

The uptake kinetics of five molecules by hair has been measured and the effects of pH and physical chemical properties of molecules were investigated. A theoretical model is proposed to analyze the experimental data. The results indicate that the binding affinity of solute to hair, as characterized by hair-water partition coefficient, scales to the hydrophobicity of the solute and decreases dramatically as the pH increases to the dissociation constant. The effective diffusion coefficient of solute depended not only on the molecular size as most previous studies suggested, but also on the binding affinity as well as solute dissociation. It appears that the uptake of molecules by hair is due to both hydrophobic interaction and ionic charge interaction. Based on theoretical considerations of the cellular structure, composition and physical chemical properties of hair, quantitative-structure-property-relationships (QSPR) have been proposed to predict the hair-water partition coefficient (PC) and the effective diffusion coefficient (D (e)) of solute. The proposed QSPR models fit well with the experimental data. This paper could be taken as a reference for investigating the adsorption properties for polymeric materials, fibres, and biomaterials.

Diffusion in liquid Germanium using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Kulkarni, R. V.; Aulbur, W. G.; Stroud, D.

1996-03-01

We describe the results of calculations of the self-diffusion constant of liquid Ge over a range of temperatures. The calculations are carried out using an ab initio molecular dynamics scheme which combines an LDA model for the electronic structure with the Bachelet-Hamann-Schlüter norm-conserving pseudopotentials^1. The energies associated with electronic degrees of freedom are minimized using the Williams-Soler algorithm, and ionic moves are carried out using the Verlet algorithm. We use an energy cutoff of 10 Ry, which is sufficient to give results for the lattice constant and bulk modulus of crystalline Ge to within 1% and 12% of experiment. The program output includes not only the self-diffusion constant but also the structure factor, electronic density of states, and low-frequency electrical conductivity. We will compare our results with other ab initio and semi-empirical calculations, and discuss extension to impurity diffusion. ^1 We use the ab initio molecular dynamics code fhi94md, developed at 1cm the Fritz-Haber Institute, Berlin. ^2 Work supported by NASA, Grant NAG3-1437.

Determination of equilibrium and rate constants for complex formation by fluorescence correlation spectroscopy supplemented by dynamic light scattering and Taylor dispersion analysis.

PubMed

Zhang, Xuzhu; Poniewierski, Andrzej; Jelińska, Aldona; Zagożdżon, Anna; Wisniewska, Agnieszka; Hou, Sen; Hołyst, Robert

2016-10-04

The equilibrium and rate constants of molecular complex formation are of great interest both in the field of chemistry and biology. Here, we use fluorescence correlation spectroscopy (FCS), supplemented by dynamic light scattering (DLS) and Taylor dispersion analysis (TDA), to study the complex formation in model systems of dye-micelle interactions. In our case, dyes rhodamine 110 and ATTO-488 interact with three differently charged surfactant micelles: octaethylene glycol monododecyl ether C 12 E 8 (neutral), cetyltrimethylammonium chloride CTAC (positive) and sodium dodecyl sulfate SDS (negative). To determine the rate constants for the dye-micelle complex formation we fit the experimental data obtained by FCS with a new form of the autocorrelation function, derived in the accompanying paper. Our results show that the association rate constants for the model systems are roughly two orders of magnitude smaller than those in the case of the diffusion-controlled limit. Because the complex stability is determined by the dissociation rate constant, a two-step reaction mechanism, including the diffusion-controlled and reaction-controlled rates, is used to explain the dye-micelle interaction. In the limit of fast reaction, we apply FCS to determine the equilibrium constant from the effective diffusion coefficient of the fluorescent components. Depending on the value of the equilibrium constant, we distinguish three types of interaction in the studied systems: weak, intermediate and strong. The values of the equilibrium constant obtained from the FCS and TDA experiments are very close to each other, which supports the theoretical model used to interpret the FCS data.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics.

PubMed

Danel, J-F; Kazandjian, L; Zérah, G

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Gradient boride layers formed by diffusion carburizing and laser boriding

NASA Astrophysics Data System (ADS)

Kulka, M.; Makuch, N.; Dziarski, P.; Mikołajczak, D.; Przestacki, D.

2015-04-01

Laser boriding, instead of diffusion boriding, was proposed to formation of gradient borocarburized layers. The microstructure and properties of these layers were compared to those-obtained after typical diffusion borocarburizing. First method of treatment consists in diffusion carburizing and laser boriding only. In microstructure three zones are present: laser borided zone, hardened carburized zone and carburized layer without heat treatment. However, the violent decrease in the microhardness was observed below the laser borided zone. Additionally, these layers were characterized by a changeable value of mass wear intensity factor thus by a changeable abrasive wear resistance. Although at the beginning of friction the very low values of mass wear intensity factor Imw were obtained, these values increased during the next stages of friction. It can be caused by the fluctuations in the microhardness of the hardened carburized zone (HAZ). The use of through hardening after carburizing and laser boriding eliminated these fluctuations. Two zones characterized the microstructure of this layer: laser borided zone and hardened carburized zone. Mass wear intensity factor obtained a constant value for this layer and was comparable to that-obtained in case of diffusion borocarburizing and through hardening. Therefore, the diffusion boriding could be replaced by the laser boriding, when the high abrasive wear resistance is required. However, the possibilities of application of laser boriding instead of diffusion process were limited. In case of elements, which needed high fatigue strength, the substitution of diffusion boriding by laser boriding was not advisable. The surface cracks formed during laser re-melting were the reason for relatively quickly first fatigue crack. The preheating of the laser treated surface before laser beam action would prevent the surface cracks and cause the improved fatigue strength. Although the cohesion of laser borided carburized layer was sufficient, the diffusion borocarburized layer showed a better cohesion.

Theoretical study of fabrication of line-and-space patterns with 7 nm quarter-pitch using electron beam lithography with chemically amplified resist process: III. Post exposure baking on quartz substrates

NASA Astrophysics Data System (ADS)

Kozawa, Takahiro

2015-09-01

Electron beam (EB) lithography is a key technology for the fabrication of photomasks for ArF immersion and extreme ultraviolet (EUV) lithography and molds for nanoimprint lithography. In this study, the temporal change in the chemical gradient of line-and-space patterns with a 7 nm quarter-pitch (7 nm space width and 21 nm line width) was calculated until it became constant, independently of postexposure baking (PEB) time, to clarify the feasibility of single nano patterning on quartz substrates using EB lithography with chemically amplified resist processes. When the quencher diffusion constant is the same as the acid diffusion constant, the maximum chemical gradient of the line-and-space pattern with a 7 nm quarter-pitch did not differ much from that with a 14 nm half-pitch under the condition described above. Also, from the viewpoint of process control, a low quencher diffusion constant is considered to be preferable for the fabrication of line-and-space patterns with a 7 nm quarter-pitch on quartz substrates.

Metamaterial devices for molding the flow of diffuse light (Conference Presentation)

NASA Astrophysics Data System (ADS)

Wegener, Martin

2016-09-01

Much of optics in the ballistic regime is about designing devices to mold the flow of light. This task is accomplished via specific spatial distributions of the refractive index or the refractive-index tensor. For light propagating in turbid media, a corresponding design approach has not been applied previously. Here, we review our corresponding recent work in which we design spatial distributions of the light diffusivity or the light-diffusivity tensor to accomplish specific tasks. As an application, we realize cloaking of metal contacts on large-area OLEDs, eliminating the contacts' shadows, thereby homogenizing the diffuse light emission. In more detail, metal contacts on large-area organic light-emitting diodes (OLEDs) are mandatory electrically, but they cast optical shadows, leading to unwanted spatially inhomogeneous diffuse light emission. We show that the contacts can be made invisible either by (i) laminate metamaterials designed by coordinate transformations of the diffusion equation or by (ii) triangular-shaped regions with piecewise constant diffusivity, hence constant concentration of scattering centers. These structures are post-optimized in regard to light throughput by Monte-Carlo ray-tracing simulations and successfully validated by model experiments.

Efficient estimation of diffusion during dendritic solidification

NASA Technical Reports Server (NTRS)

Yeum, K. S.; Poirier, D. R.; Laxmanan, V.

1989-01-01

A very efficient finite difference method has been developed to estimate the solute redistribution during solidification with diffusion in the solid. This method is validated by comparing the computed results with the results of an analytical solution derived by Kobayashi (1988) for the assumptions of a constant diffusion coefficient, a constant equilibrium partition ratio, and a parabolic rate of the advancement of the solid/liquid interface. The flexibility of the method is demonstrated by applying it to the dendritic solidification of a Pb-15 wt pct Sn alloy, for which the equilibrium partition ratio and diffusion coefficient vary substantially during solidification. The fraction eutectic at the end of solidification is also obtained by estimating the fraction solid, in greater resolution, where the concentration of solute in the interdendritic liquid reaches the eutectic composition of the alloy.

A Rayleighian approach for modeling kinetics of ionic transport in polymeric media

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

Kumar, Rajeev

2017-02-14

Here, we report a theoretical approach for analyzing impedance of ionic liquids (ILs) and charged polymers such as polymerized ionic liquids (PolyILs) within linear response. The approach is based on the Rayleigh dissipation function formalism, which provides a computational framework for a systematic study of various factors, including polymer dynamics, in affecting the impedance. We present an analytical expression for the impedance within linear response by constructing a one-dimensional model for ionic transport in ILs/PolyILs. This expression is used to extract mutual diffusion constants, the length scale of mutual diffusion, and thicknesses of a low-dielectric layer on the electrodes frommore » the broadband dielectric spectroscopy (BDS) measurements done for an IL and three PolyILs. Also, static dielectric permittivities of the IL and the PolyILs are determined. The extracted mutual diffusion constants are compared with the self diffusion constants of ions measured using pulse field gradient (PFG) fluorine nuclear magnetic resonance (NMR). For the first time, excellent agreements between the diffusivities extracted from the Electrode Polarization spectra (EPS) of IL/PolyILs and those measured using the PFG-NMR are found, which allows the use of the EPS and the PFG-NMR techniques in a complimentary manner for a general understanding of the ionic transport.« less

Diffuse X-ray scattering from benzil, C(14)H(10)O(2): analysis via automatic refinement of a Monte Carlo model.

PubMed

Welberry, T R; Goossens, D J; Edwards, A J; David, W I

2001-01-01

A recently developed method for fitting a Monte Carlo computer-simulation model to observed single-crystal diffuse X-ray scattering has been used to study the diffuse scattering in benzil, diphenylethanedione, C(6)H(5)-CO-CO-C(6)H(5). A model involving 13 parameters consisting of 11 intermolecular force constants, a single intramolecular torsional force constant and a local Debye-Waller factor was refined to give an agreement factor, R = [summation operator omega(Delta I)(2)/summation operator omega I(obs)(2)](1/2), of 14.5% for 101,324 data points. The model was purely thermal in nature. The analysis has shown that the diffuse lines, which feature so prominently in the observed diffraction patterns, are due to strong longitudinal displacement correlations. These are transmitted from molecule to molecule via a network of contacts involving hydrogen bonding of an O atom on one molecule and the para H atom of the phenyl ring of a neighbouring molecule. The analysis also allowed the determination of a torsional force constant for rotations about the single bonds in the molecule. This is the first diffuse scattering study in which measurement of such internal molecular torsion forces has been attempted.

Temperature dependent relaxation of interface-states in graphene on SiO2

NASA Astrophysics Data System (ADS)

Singh, Anil Kumar; Gupta, Anjan Kumar

2018-04-01

We have studied the evolution of resistance relaxation with temperature in graphene field effect transistor on SiO2. At room temperature, piranha-cleaned-SiO2 devices show slow resistance relaxation while IPA-cleaned-SiO2 devices do not. With cooling the former devices show a decrease in magnitude and time constant of the slow relaxation and it becomes negligible at 250K. Relaxation study at elevated temperature of the IPA-cleaned devices show a gate voltage polarity dependent time constant with respect to the charge neutrality point but it remains almost independent of temperature. The magnitude of relaxation increases with temperature. Further, after annealing at elevated temperature, we found that the relaxation times become independent of gate voltage polarity and its magnitude becomes very small. These observations are discussed using increase in diffusion of interface-species with temperature.

Random-walk diffusion and drying of porous materials

NASA Astrophysics Data System (ADS)

Mehrafarin, M.; Faghihi, M.

2001-12-01

Based on random-walk diffusion, a microscopic model for drying is proposed to explain the characteristic features of the drying-rate curve of porous materials. The constant drying-rate period is considered as a normal diffusion process. The transition to the falling-rate regime is attributed to the fractal nature of porous materials which results in crossover to anomalous diffusion.

Diffusivity of the interstitial hydrogen shallow donor in In2O3

NASA Astrophysics Data System (ADS)

Qin, Ying; Weiser, Philip; Villalta, Karla; Stavola, Michael; Fowler, W. Beall; Biaggio, Ivan; Boatner, Lynn

2018-04-01

Hydrogen has been found to be an n-type dopant in In2O3 that gives rise to unintentional conductivity. An infrared (IR) absorption line observed at 3306 cm-1 has been assigned to the Hi+ center. Two types of experiments have been performed to determine the diffusivity of Hi+ in In2O3 from its IR absorption spectra. (i) At temperatures near 700 K, the O-H line at 3306 cm-1 has been used to determine the diffusivity of Hi+ from its in-diffusion and out-diffusion behaviors. (ii) At temperatures near 160 K, stress has been used to produce a preferential alignment of the Hi+ center that has been detected in IR absorption experiments made with polarized light. With the help of theory, the kinetics with which a stress-induced alignment can be produced yield the time constant for a single jump of the Hi+ center and also the diffusivity of Hi+ near 160 K. The combination of the diffusivity of Hi+ found near 700 K by mass-transport measurements and that found near 160 K from the time constant for a single Hi+ jump determines the diffusivity for Hi+ over eleven decades!

Sulfur doping of GaAs with (NH4)2Sx solution

NASA Astrophysics Data System (ADS)

Lee, Jong-Lam

1999-01-01

A novel technique for sulfur doping to GaAs was demonstrated. The surface of GaAs was treated with (NH4)2Sx solution, subsequent to annealing using either furnace or rapid thermal processing. Sulfur atoms adsorbed at the surface of GaAs during the (NH4)2Sx treatment diffuse into GaAs during the annealing. The diffusion profiles of sulfur in both types of annealing treatments show a concave shape from the GaAs surface. Diffusion constants of sulfur determined using the Boltzmann-Matano technique increase with the decrease of sulfur concentration via the depth from the surface of GaAs. This suggests that immobile sulfur donor SAs+ forms at the near surface interacts with a Ga divacancy, and results in the production of mobile As interstitials, IAs. The IAs moves fast toward the inside of GaAs and kickout the SAs+ donor, producing a fast diffusing species of interstitial S atoms. The diffusion coefficients of sulfur determined are 2.5×10-14 cm2/s at 840 °C and 5×10-12 cm2/s at 900 °C. The sulfur doping technique is applied to the fabrication of metal-semiconductor field-effect transistors (MESFETs). The MESFETs with 1.0 μm gate length exhibit transconductance of 190 mS/mm, demonstrating the applicability of this technique to the formation of active channel layer of MESFETs.

Sorption of Lincomycin by Manure-Derived Biochars from Water

PubMed Central

Liu, Cheng-Hua; Chuang, Ya-Hui; Li, Hui; Teppen, Brian J.; Boyd, Stephen A.; Gonzalez, Javier M.; Johnston, Cliff T.; Lehmann, Johannes; Zhang, Wei

2018-01-01

The presence of antibiotics in agroecosystems raises concerns about the proliferation of antibiotic-resistant bacteria and adverse effects to human health. Soil amendment with biochars pyrolized from manures may be a win-win strategy for novel manure management and antibiotics abatement. In this study, lincomycin sorption by manure-derived biochars was examined using batch sorption experiments. Lincomycin sorption was characterized by two-stage kinetics with fast sorption reaching quasi-equilibrium in the first 2 d, followed by slow sorption over 180 d. The fast sorption was primarily attributed to surface adsorption, whereas the long-term slow sorption was controlled by slow diffusion of lincomycin into biochar pore structures. Two-day sorption experiments were performed to explore effects of biochar particle size, solid/water ratio, solution pH, and ionic strength. Lincomycin sorption to biochars was greater at solution pH 6.0 to 7.5 below the dissociation constant of lincomycin (7.6) than at pH 9.9 to 10.4 above its dissociation constant. The enhanced lincomycin sorption at lower pH likely resulted from electrostatic attraction between the positively charged lincomycin and the negatively charged biochar surfaces. This was corroborated by the observation that lincomycin sorption decreased with increasing ionic strength at lower pH (6.7) but remained constant at higher pH (10). The long-term lincomycin sequestration by biochars was largely due to pore diffusion plausibly independent of solution pH and ionic composition. Therefore, manure-derived biochars had lasting lincomycin sequestration capacity, implying that biochar soil amendment could significantly affect the distribution, transport, and bioavailability of lincomycin in agroecosystems. PMID:27065399

Aqueous benzene-diols react with an organic triplet excited state and hydroxyl radical to form secondary organic aerosol.

PubMed

Smith, Jeremy D; Kinney, Haley; Anastasio, Cort

2015-04-21

Chemical processing in atmospheric aqueous phases, such as cloud and fog drops, can play a significant role in the production and evolution of secondary organic aerosol (SOA). In this work we examine aqueous SOA production via the oxidation of benzene-diols (dihydroxy-benzenes) by the triplet excited state of 3,4-dimethoxybenzaldehyde, (3)DMB*, and by hydroxyl radical, ˙OH. Reactions of the three benzene-diols (catechol (CAT), resorcinol (RES) and hydroquinone (HQ)) with (3)DMB* or ˙OH proceed rapidly, with rate constants near diffusion-controlled values. The two oxidants exhibit different behaviors with pH, with rate constants for (3)DMB* increasing as pH decreases from pH 5 to 2, while rate constants with ˙OH decrease in more acidic solutions. Mass yields of SOA were near 100% for all three benzene-diols with both oxidants. We also examined the reactivity of atmospherically relevant mixtures of phenols and benzene-diols in the presence of (3)DMB*. We find that the kinetics of phenol and benzene-diol loss, and the production of SOA mass, in mixtures are generally consistent with rate constants determined in experiments containing a single phenol or benzene-diol. Combining our aqueous kinetic and SOA mass yield data with previously published gas-phase data, we estimate a total SOA production rate from benzene-diol oxidation in a foggy area with significant wood combustion to be nearly 0.6 μg mair(-3) h(-1), with approximately half from the aqueous oxidation of resorcinol and hydroquinone, and half from the gas-phase oxidation of catechol.

On Thermodiffusion and Gauge Transformations for Thermodynamic Fluxes and Driving Forces

NASA Astrophysics Data System (ADS)

Goldobin, D. S.

2017-12-01

We discuss the molecular diffusion transport in infinitely dilute liquid solutions under nonisothermal conditions. This discussion is motivated by an occurring misinterpretation of thermodynamic transport equations written in terms of chemical potential in the presence of temperature gradient. The transport equations contain the contributions owned by a gauge transformation related to the fact that chemical potential is determined up to the summand of form ( AT + B) with arbitrary constants A and B, where constant A is owned by the entropy invariance with respect to shifts by a constant value and B is owned by the potential energy invariance with respect to shifts by a constant value. The coefficients of the cross-effect terms in thermodynamic fluxes are contributed by this gauge transformation and, generally, are not the actual cross-effect physical transport coefficients. Our treatment is based on consideration of the entropy balance and suggests a promising hint for attempts of evaluation of the thermal diffusion constant from the first principles. We also discuss the impossibility of the "barodiffusion" for dilute solutions, understood in a sense of diffusion flux driven by the pressure gradient itself. When one speaks of "barodiffusion" terms in literature, these terms typically represent the drift in external potential force field (e.g., electric or gravitational fields), where in the final equations the specific force on molecules is substituted with an expression with the hydrostatic pressure gradient this external force field produces. Obviously, the interpretation of the latter as barodiffusion is fragile and may hinder the accounting for the diffusion fluxes produced by the pressure gradient itself.

Probing the impact of axial diffusion on nitric oxide exchange dynamics with heliox.

PubMed

Shin, Hye-Won; Condorelli, Peter; Rose-Gottron, Christine M; Cooper, Dan M; George, Steven C

2004-09-01

Exhaled nitric oxide (NO) is a potential noninvasive index of lung inflammation and is thought to arise from the alveolar and airway regions of the lungs. A two-compartment model has been used to describe NO exchange; however, the model neglects axial diffusion of NO in the gas phase, and recent theoretical studies suggest that this may introduce significant error. We used heliox (80% helium, 20% oxygen) as the insufflating gas to probe the impact of axial diffusion (molecular diffusivity of NO is increased 2.3-fold relative to air) in healthy adults (21-38 yr old, n = 9). Heliox decreased the plateau concentration of exhaled NO by 45% (exhalation flow rate of 50 ml/s). In addition, the total mass of NO exhaled in phase I and II after a 20-s breath hold was reduced by 36%. A single-path trumpet model that considers axial diffusion predicts a 50% increase in the maximum airway flux of NO and a near-zero alveolar concentration (Ca(NO)) and source. Furthermore, when NO elimination is plotted vs. constant exhalation flow rate (range 50-500 ml/s), the slope has been previously interpreted as a nonzero Ca(NO) (range 1-5 ppb); however, the trumpet model predicts a positive slope of 0.4-2.1 ppb despite a zero Ca(NO) because of a diminishing impact of axial diffusion as flow rate increases. We conclude that axial diffusion leads to a significant backdiffusion of NO from the airways to the alveolar region that significantly impacts the partitioning of airway and alveolar contributions to exhaled NO.

Photo- and thermally induced property change in Ag diffusion into Ag/As2Se3 thin films

NASA Astrophysics Data System (ADS)

Aparimita, Adyasha; Sripan, C.; Ganesan, R.; Naik, Ramakanta

2018-03-01

In the present report, we have prepared As2Se3 and bilayer Ag/As2Se3 chalcogenide thin films prepared by thermal evaporation process. The top Ag layer is being diffused into the bottom As2Se3 layer by 532 nm laser irradiation and thermal annealing process. The photo and thermal energy drives the Ag+ ions into the As2Se3 matrix that enhances the formation of As-Se-Ag solid solution which shows the changes of optical properties such as transmission, absorption power, refractive index, and optical band gap. The transmission power drastically decreased for the thermal-induced film than the laser induced one; and the reverse effect is seen for the absorption coefficient. The non-linear refractive index is found to be increased due to the Ag diffusion into As2Se3 film. The indirect allowed optical band gap is being reduced by a significant amount of 0.17 eV (thermal diffusion) and 0.03 eV (photo diffusion) from the Ag/As2Se3 film. The Ag diffusion creates chemical disorderness in the film observed from the two parameters which measures the degree of disorder such as Urbach energy and Tauc parameter. The structural change is not noticed in the studied film as seen from the X-ray diffraction pattern. Scanning electron microscopy and atomic force microscopy investigations showed that the surface morphology was influenced by the diffusion phenomena. The change in optical constants in such type of film can be used in optical waveguides and optical devices.

Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α -Fe–Si alloys

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

Nandipati, Giridhar; Jiang, Xiujuan; Vemuri, Rama S.

Diffusion in α-Fe-Si alloys is studied using AKSOME, an on-lattice self-learning KMC code, in the ferromagnetic state. Si diffusivity in the α-Fe matrix were obtained with and without the magnetic disorder in various temperature ranges. In addition we studied vacancy diffusivity in ferromagnetic α-Fe at various Si concentrations up to 12.5at.% in the temperature range of 350–550 K. The results were compared with available experimental and theoretical values in the literature. Local Si-atom dependent activation energies for vacancy hops were calculated using a broken-model and were stored in a database. The migration barrier and prefactors for Si-diffusivity were found tomore » be in reasonable agreement with available modeling results in the literature. Magnetic disorder has a larger effect on the prefactor than on the migration barrier. Prefactor was approximately an order of magnitude and the migration barrier a tenth of an electron-volt higher with magnetic disorder when compared to a fully ferromagnetic ordered state. In addition, the correlation between various have a larger effect on the Si-diffusivity extracted in various temperature range than the magnetic disorder. In the case of vacancy diffusivity, the migration barrier more or less remained constant while the prefactor decreased with increasing Si concentration in the disordered or A2-phase of Fe-Si alloy. Important vacancy-Si/Fe atom exchange processes and their activation barriers were also identified and discuss the effect of energetics on the formation of ordered phases in Fe-Si alloys.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

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

Wallace, J. B.; Myers, M. T.; Charnvanichborikarn, S.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependencemore » of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

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

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE PAGES

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; ...

2015-10-06

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

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.

Relativistic diffusive motion in random electromagnetic fields

NASA Astrophysics Data System (ADS)

Haba, Z.

2011-08-01

We show that the relativistic dynamics in a Gaussian random electromagnetic field can be approximated by the relativistic diffusion of Schay and Dudley. Lorentz invariant dynamics in the proper time leads to the diffusion in the proper time. The dynamics in the laboratory time gives the diffusive transport equation corresponding to the Jüttner equilibrium at the inverse temperature β-1 = mc2. The diffusion constant is expressed by the field strength correlation function (Kubo's formula).

Three-dimensional direct numerical simulation study of conditioned moments associated with front propagation in turbulent flows

NASA Astrophysics Data System (ADS)

Yu, R.; Lipatnikov, A. N.; Bai, X. S.

2014-08-01

In order to gain further insight into (i) the use of conditioned quantities for characterizing turbulence within a premixed flame brush and (ii) the influence of front propagation on turbulent scalar transport, a 3D Direct Numerical Simulation (DNS) study of an infinitely thin front that self-propagates in statistically stationary, homogeneous, isotropic, forced turbulence was performed by numerically integrating Navier-Stokes and level set equations. While this study was motivated by issues relevant to premixed combustion, the density was assumed to be constant in order (i) to avoid the influence of the front on the flow and, therefore, to know the true turbulence characteristics as reference quantities for assessment of conditioned moments and (ii) to separate the influence of front propagation on turbulent transport from the influence of pressure gradient induced by heat release. Numerical simulations were performed for two turbulence Reynolds numbers (50 and 100) and four ratios (1, 2, 5, and 10) of the rms turbulent velocity to the front speed. Obtained results show that, first, the mean front thickness is decreased when a ratio of the rms turbulent velocity to the front speed is decreased. Second, although the gradient diffusion closure yields the right direction of turbulent scalar flux obtained in the DNS, the diffusion coefficient Dt determined using the DNS data depends on the mean progress variable. Moreover, Dt is decreased when the front speed is increased, thus, indicating that the front propagation affects turbulent scalar transport even in a constant-density case. Third, conditioned moments of the velocity field differ from counterpart mean moments, thus, disputing the use of conditioned velocity moments for characterizing turbulence when modeling premixed turbulent combustion. Fourth, computed conditioned enstrophies are close to the mean enstrophy in all studied cases, thus, suggesting the use of conditioned enstrophy for characterizing turbulence within a premixed flame brush.

Geochemically induced shifts in catabolic energy yields explain past ecological changes of diffuse vents in the East Pacific Rise 9°50'N area

PubMed Central

2012-01-01

The East Pacific Rise (EPR) at 9°50'N hosts a hydrothermal vent field (Bio9) where the change in fluid chemistry is believed to have caused the demise of a tubeworm colony. We test this hypothesis and expand on it by providing a thermodynamic perspective in calculating free energies for a range of catabolic reactions from published compositional data. The energy calculations show that there was excess H2S in the fluids and that oxygen was the limiting reactant from 1991 to 1997. Energy levels are generally high, although they declined in that time span. In 1997, sulfide availability decreased substantially and H2S was the limiting reactant. Energy availability dropped by a factor of 10 to 20 from what it had been between 1991 and 1995. The perishing of the tubeworm colonies began in 1995 and coincided with the timing of energy decrease for sulfide oxidizers. In the same time interval, energy availability for iron oxidizers increased by a factor of 6 to 8, and, in 1997, there was 25 times more energy per transferred electron in iron oxidation than in sulfide oxidation. This change coincides with a massive spread of red staining (putative colonization by Fe-oxidizing bacteria) between 1995 and 1997. For a different cluster of vents from the EPR 9°50'N area (Tube Worm Pillar), thermodynamic modeling is used to examine changes in subseafloor catabolic metabolism between 1992 and 2000. These reactions are deduced from deviations in diffuse fluid compositions from conservative behavior of redox-sensitive species. We show that hydrogen is significantly reduced relative to values expected from conservative mixing. While H2 concentrations of the hydrothermal endmember fluids were constant between 1992 and 1995, the affinities for hydrogenotrophic reactions in the diffuse fluids decreased by a factor of 15 and then remained constant between 1995 and 2000. Previously, these fluids have been shown to support subseafloor methanogenesis. Our calculation results corroborate these findings and indicate that the 1992-1995 period was one of active growth of hydrogenotrophic communities, while the system was more or less at steady state between 1995 and 2000. PMID:22283983

Diffusivity of the interstitial hydrogen shallow donor in In 2 O 3

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

Qin, Ying; Weiser, Philip; Villalta, Karla

Hydrogen has been found to be an n-type dopant in In2O3 that gives rise to unintentional conductivity. An infrared (IR) absorption line observed at 3306 cm-1 has been assigned to the Hi+ center. Two types of experiments have been performed to determine the diffusivity of Hi+ in In2O3 from its IR absorption spectra. (i) At temperatures near 700 K, the O-H line at 3306 cm-1 has been used to determine the diffusivity of Hi+ from its in-diffusion and out-diffusion behavior. (ii) At temperatures near 160 K, stress has been used to produce a preferential alignment of the Hi+ center thatmore » has been detected in IR absorption experiments made with polarized light. With the help of theory, the kinetics with which a stress-induced alignment can be produced yield the time constant for a single jump of the Hi+ center and also the diffusivity of Hi+ near 160 K. The combination of the diffusivity of Hi+ found near 700 K by mass-transport measurements along with the diffusivity found near 160 K from the time constant for a single Hi+ jump determines the diffusivity for Hi+ over eleven decades!« less

Response to a small external force and fluctuations of a passive particle in a one-dimensional diffusive environment

NASA Astrophysics Data System (ADS)

Huveneers, François

2018-04-01

We investigate the long-time behavior of a passive particle evolving in a one-dimensional diffusive random environment, with diffusion constant D . We consider two cases: (a) The particle is pulled forward by a small external constant force and (b) there is no systematic bias. Theoretical arguments and numerical simulations provide evidence that the particle is eventually trapped by the environment. This is diagnosed in two ways: The asymptotic speed of the particle scales quadratically with the external force as it goes to zero, and the fluctuations scale diffusively in the unbiased environment, up to possible logarithmic corrections in both cases. Moreover, in the large D limit (homogenized regime), we find an important transient region giving rise to other, finite-size scalings, and we describe the crossover to the true asymptotic behavior.

Room-Temperature Micron-Scale Exciton Migration in a Stabilized Emissive Molecular Aggregate.

PubMed

Caram, Justin R; Doria, Sandra; Eisele, Dörthe M; Freyria, Francesca S; Sinclair, Timothy S; Rebentrost, Patrick; Lloyd, Seth; Bawendi, Moungi G

2016-11-09

We report 1.6 ± 1 μm exciton transport in self-assembled supramolecular light-harvesting nanotubes (LHNs) assembled from amphiphillic cyanine dyes. We stabilize LHNs in a sucrose glass matrix, greatly reducing light and oxidative damage and allowing the observation of exciton-exciton annihilation signatures under weak excitation flux. Fitting to a one-dimensional diffusion model, we find an average exciton diffusion constant of 55 ± 20 cm 2 /s, among the highest measured for an organic system. We develop a simple model that uses cryogenic measurements of static and dynamic energetic disorder to estimate a diffusion constant of 32 cm 2 /s, in agreement with experiment. We ascribe large exciton diffusion lengths to low static and dynamic energetic disorder in LHNs. We argue that matrix-stabilized LHNS represent an excellent model system to study coherent excitonic transport.

Effect of natural convection in a horizontally oriented cylinder on NMR imaging of the distribution of diffusivity

PubMed

Mohoric; Stepisnik

2000-11-01

This paper describes the influence of natural convection on NMR measurement of a self-diffusion constant of fluid in the earth's magnetic field. To get an estimation of the effect, the Lorenz model of natural convection in a horizontally oriented cylinder, heated from below, is derived. Since the Lorenz model of natural convection is derived for the free boundary condition, its validity is of a limited value for the natural no-slip boundary condition. We point out that even a slight temperature gradient can cause significant misinterpretation of measurements. The chaotic nature of convection enhances the apparent self-diffusion constant of the liquid.

Elastic constants for superplastically formed/diffusion-bonded corrugated sandwich core

NASA Technical Reports Server (NTRS)

Ko, W. L.

1980-01-01

Formulas and associated graphs for evaluating the effective elastic constants for a superplastically formed/diffusion bonded (SPF/DB) corrugated sandwich core, are presented. A comparison of structural stiffnesses of the sandwich core and a honeycomb core under conditions of equal sandwich core density was made. The stiffness in the thickness direction of the optimum SPF/DB corrugated core (that is, triangular truss core) is lower than that of the honeycomb core, and that the former has higher transverse shear stiffness than the latter.

Soliton solutions, stability analysis and conservation laws for the brusselator reaction diffusion model with time- and constant-dependent coefficients

NASA Astrophysics Data System (ADS)

Inc, Mustafa; Yusuf, Abdullahi; Isa Aliyu, Aliyu; Hashemi, M. S.

2018-05-01

This paper studies the brusselator reaction diffusion model (BRDM) with time- and constant-dependent coefficients. The soliton solutions for BRDM with time-dependent coefficients are obtained via first integral (FIM), ansatz, and sine-Gordon expansion (SGEM) methods. Moreover, it is well known that stability analysis (SA), symmetry analysis and conservation laws (CLs) give several information for modelling a system of differential equations (SDE). This is because they can be used for investigating the internal properties, existence, uniqueness and integrability of different SDE. For this reason, we investigate the SA via linear stability technique, symmetry analysis and CLs for BRDM with constant-dependent coefficients in order to extract more physics and information on the governing equation. The constraint conditions for the existence of the solutions are also examined. The new solutions obtained in this paper can be useful for describing the concentrations of diffusion problems of the BRDM. It is shown that the examined dependent coefficients are some of the factors that are affecting the diffusion rate. So, the present paper provides much motivational information in comparison to the existing results in the literature.

Observations of Methane and Ethylene Diffusion Flames Stabilized Around a Blowing Porous Sphere Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Atreya, Arvind; Agrawal, Sanjay; Sacksteder, Kurt; Baum, Howard R.

1994-01-01

This paper presents the experimental and theoretical results for expanding methane and ethylene diffusion flames in microgravity. A small porous sphere made from a low-density and low-heat-capacity insulating material was used to uniformly supply fuel at a constant rate to the expanding diffusion flame. A theoretical model which includes soot and gas radiation is formulated but only the problem pertaining to the transient expansion of the flame is solved by assuming constant pressure infinitely fast one-step ideal gas reaction and unity Lewis number. This is a first step toward quantifying the effect of soot and gas radiation on these flames. The theoretically calculated expansion rate is in good agreement with the experimental results. Both experimental and theoretical results show that as the flame radius increases, the flame expansion process becomes diffusion controlled and the flame radius grows as gamma t. Theoretical calculations also show that for a constant fuel mass injection rate a quasi-steady state is developed in the region surrounded by the flame and the mass flow rate at any location inside this region equals the mass injection rate.

Solid-state selective (13)C excitation and spin diffusion NMR to resolve spatial dimensions in plant cell walls.

PubMed

Foston, Marcus; Katahira, Rui; Gjersing, Erica; Davis, Mark F; Ragauskas, Arthur J

2012-02-15

The average spatial dimensions between major biopolymers within the plant cell wall can be resolved using a solid-state NMR technique referred to as a (13)C cross-polarization (CP) SELDOM (selectively by destruction of magnetization) with a mixing time delay for spin diffusion. Selective excitation of specific aromatic lignin carbons indicates that lignin is in close proximity to hemicellulose followed by amorphous and finally crystalline cellulose. (13)C spin diffusion time constants (T(SD)) were extracted using a two-site spin diffusion theory developed for (13)C nuclei under magic angle spinning (MAS) conditions. These time constants were then used to calculate an average lower-limit spin diffusion length between chemical groups within the plant cell wall. The results on untreated (13)C enriched corn stover stem reveal that the lignin carbons are, on average, located at distances ∼0.7-2.0 nm from the carbons in hemicellulose and cellulose, whereas the pretreated material had larger separations.

PCNA appears in two populations of slow and fast diffusion with a constant ratio throughout S-phase in replicating mammalian cells.

PubMed

Zessin, Patrick J M; Sporbert, Anje; Heilemann, Mike

2016-01-13

DNA replication is a fundamental cellular process that precedes cell division. Proliferating cell nuclear antigen (PCNA) is a central scaffold protein that orchestrates DNA replication by recruiting many factors essential for the replication machinery. We studied the mobility of PCNA in live mammalian cells using single-particle tracking in combination with photoactivated-localization microscopy (sptPALM) and found two populations. The first population which is only present in cells with active DNA replication, showed slow diffusion and was found to be located in replication foci. The second population showed fast diffusion, and represents the nucleoplasmic pool of unbound PCNA not involved in DNA replication. The ratio of these two populations remained constant throughout different stages of S-phase. A fraction of molecules in both populations showed spatially constrained mobility. We determined an exploration radius of ~100 nm for 13% of the slow-diffusing PCNA molecules, and of ~600 nm for 46% of the fast-diffusing PCNA molecules.

Describing Temperature-Dependent Self-Diffusion Coefficients and Fluidity of 1- and 3-Alcohols with the Compensated Arrhenius Formalism.

PubMed

Fleshman, Allison M; Forsythe, Grant E; Petrowsky, Matt; Frech, Roger

2016-09-22

The location of the hydroxyl group in monohydroxy alcohols greatly affects the temperature dependence of the liquid structure due to hydrogen bonding. Temperature-dependent self-diffusion coefficients, fluidity (the inverse of viscosity), dielectric constant, and density have been measured for several 1-alcohols and 3-alcohols with varying alkyl chain lengths. The data are modeled using the compensated Arrhenius formalism (CAF). The CAF follows a modified transition state theory using an Arrhenius-like expression to describe the transport property, which consists of a Boltzmann factor containing an energy of activation, Ea, and an exponential prefactor containing the temperature-dependent solution dielectric constant, εs(T). Both 1- and 3-alcohols show the Ea of diffusion coefficients (approximately 43 kJ mol(-1)) is higher than the Ea of fluidity (approximately 35 kJ mol(-1)). The temperature dependence of the exponential prefactor in these associated liquids is explained using the dielectric constant and the Kirkwood-Frölich correlation factor, gk. It is argued that the dielectric constant must be used to account for the additional temperature dependence due to variations in the liquid structure (e.g., hydrogen bonding) for the CAF to accurately model the transport property.

Frequency-constant Q, unity and disorder

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

Hargreaves, N.D.

1995-12-31

In exploration geophysics we obtain information about the earth by observing its response to different types of applied force. The response can cover the full range of possible Q values (where Q, the quality factor, is a measure of energy dissipation), from close to infinity in the case of deep crustal seismic to close to 0 in the case of many electromagnetic methods. When Q is frequency-constant, however, the various types of response have a common scaling behavior and can be described as being self-affine. The wave-equation then takes on a generalised form, changing from the standard wave-equation at Qmore » = {infinity} to the diffusion equation at Q = 0, via lossy, diffusive, propagation at intermediate Q values. Solutions of this wave-diffusion equation at any particular Q value can be converted to an equivalent set of results for any other Q value. In particular it is possible to convert from diffusive to wave propagation by a mapping from Q < {infinity} to Q = {infinity}. In the context of seismic sounding this is equivalent to applying inverse Q-filtering; in a more general context the mapping integrates different geophysical observations by referencing them to the common result at Q = {infinity}. The self-affinity of the observations for frequency-constant Q is an expression of scale invariance in the fundamental physical properties of the medium of propagation, this being the case whether the mechanism of diffusive propagation is scattering of intrinsic attenuation. Scale invariance, or fractal scaling, is a general property of disordered systems; the assumption of frequency-constant Q not only implies a unity between different geophysical observations, but also suggests that it is the disordered nature of the earth`s sub-surface that is the unifying factor.« less

Slow diffusion by Markov random flights

NASA Astrophysics Data System (ADS)

Kolesnik, Alexander D.

2018-06-01

We present a conception of the slow diffusion processes in the Euclidean spaces Rm , m ≥ 1, based on the theory of random flights with small constant speed that are driven by a homogeneous Poisson process of small rate. The slow diffusion condition that, on long time intervals, leads to the stationary distributions, is given. The stationary distributions of slow diffusion processes in some Euclidean spaces of low dimensions, are presented.

Active motion assisted by correlated stochastic torques.

PubMed

Weber, Christian; Radtke, Paul K; Schimansky-Geier, Lutz; Hänggi, Peter

2011-07-01

The stochastic dynamics of an active particle undergoing a constant speed and additionally driven by an overall fluctuating torque is investigated. The random torque forces are expressed by a stochastic differential equation for the angular dynamics of the particle determining the orientation of motion. In addition to a constant torque, the particle is supplemented by random torques, which are modeled as an Ornstein-Uhlenbeck process with given correlation time τ(c). These nonvanishing correlations cause a persistence of the particles' trajectories and a change of the effective spatial diffusion coefficient. We discuss the mean square displacement as a function of the correlation time and the noise intensity and detect a nonmonotonic dependence of the effective diffusion coefficient with respect to both correlation time and noise strength. A maximal diffusion behavior is obtained if the correlated angular noise straightens the curved trajectories, interrupted by small pirouettes, whereby the correlated noise amplifies a straightening of the curved trajectories caused by the constant torque.

Interactions of lysozyme in concentrated electrolyte solutions from dynamic light-scattering measurements.

PubMed Central

Kuehner, D E; Heyer, C; Rämsch, C; Fornefeld, U M; Blanch, H W; Prausnitz, J M

1997-01-01

The diffusion of hen egg-white lysozyme has been studied by dynamic light scattering in aqueous solutions of ammonium sulfate as a function of protein concentration to 30 g/liter. Experiments were conducted under the following conditions: pH 4-7 and ionic strength 0.05-5.0 M. Diffusivity data for ionic strengths up to 0.5 M were interpreted in the context of a two-body interaction model for monomers. From this analysis, two potential-of-mean-force parameters, the effective monomer charge, and the Hamaker constant were obtained. At higher ionic strength, the data were analyzed using a model that describes the diffusion coefficient of a polydisperse system of interacting protein aggregates in terms of an isodesmic, indefinite aggregation equilibrium constant. Data analysis incorporated multicomponent virial and hydrodynamic effects. The resulting equilibrium constants indicate that lysozyme does not aggregate significantly as ionic strength increases, even at salt concentrations near the point of salting-out precipitation. PMID:9414232

Theory of diffusion of active particles that move at constant speed in two dimensions.

PubMed

Sevilla, Francisco J; Gómez Nava, Luis A

2014-08-01

Starting from a Langevin description of active particles that move with constant speed in infinite two-dimensional space and its corresponding Fokker-Planck equation, we develop a systematic method that allows us to obtain the coarse-grained probability density of finding a particle at a given location and at a given time in arbitrary short-time regimes. By going beyond the diffusive limit, we derive a generalization of the telegrapher equation. Such generalization preserves the hyperbolic structure of the equation and incorporates memory effects in the diffusive term. While no difference is observed for the mean-square displacement computed from the two-dimensional telegrapher equation and from our generalization, the kurtosis results in a sensible parameter that discriminates between both approximations. We carry out a comparative analysis in Fourier space that sheds light on why the standard telegrapher equation is not an appropriate model to describe the propagation of particles with constant speed in dispersive media.

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.

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.

Comparison and analysis of theoretical models for diffusion-controlled dissolution.

PubMed

Wang, Yanxing; Abrahamsson, Bertil; Lindfors, Lennart; Brasseur, James G

2012-05-07

Dissolution models require, at their core, an accurate diffusion model. The accuracy of the model for diffusion-dominated dissolution is particularly important with the trend toward micro- and nanoscale drug particles. Often such models are based on the concept of a "diffusion layer." Here a framework is developed for diffusion-dominated dissolution models, and we discuss the inadequacy of classical models that are based on an unphysical constant diffusion layer thickness assumption, or do not correctly modify dissolution rate due to "confinement effects": (1) the increase in bulk concentration from confinement of the dissolution process, (2) the modification of the flux model (the Sherwood number) by confinement. We derive the exact mathematical solution for a spherical particle in a confined fluid with impermeable boundaries. Using this solution, we analyze the accuracy of a time-dependent "infinite domain model" (IDM) and "quasi steady-state model" (QSM), both formally derived for infinite domains but which can be applied in approximate fashion to confined dissolution with proper adjustment of a concentration parameter. We show that dissolution rate is sensitive to the degree of confinement or, equivalently, to the total concentration C(tot). The most practical model, the QSM, is shown to be very accurate for most applications and, consequently, can be used with confidence in design-level dissolution models so long as confinement is accurately treated. The QSM predicts the ratio of diffusion layer thickness to particle radius (the Sherwood number) as a constant plus a correction that depends on the degree of confinement. The QSM also predicts that the time required for complete saturation or dissolution in diffusion-controlled dissolution experiments is singular (i.e., infinite) when total concentration equals the solubility. Using the QSM, we show that measured differences in dissolution rate in a diffusion-controlled dissolution experiment are a result of differences in the degree of confinement on the increase in bulk concentration independent of container geometry and polydisperse vs single particle dissolution. We conclude that the constant diffusion-layer thickness assumption is incorrect in principle and should be replaced by the QSM with accurate treatment of confinement in models of diffusion-controlled dissolution.

Bayesian framework for modeling diffusion processes with nonlinear drift based on nonlinear and incomplete observations.

PubMed

Wu, Hao; Noé, Frank

2011-03-01

Diffusion processes are relevant for a variety of phenomena in the natural sciences, including diffusion of cells or biomolecules within cells, diffusion of molecules on a membrane or surface, and diffusion of a molecular conformation within a complex energy landscape. Many experimental tools exist now to track such diffusive motions in single cells or molecules, including high-resolution light microscopy, optical tweezers, fluorescence quenching, and Förster resonance energy transfer (FRET). Experimental observations are most often indirect and incomplete: (1) They do not directly reveal the potential or diffusion constants that govern the diffusion process, (2) they have limited time and space resolution, and (3) the highest-resolution experiments do not track the motion directly but rather probe it stochastically by recording single events, such as photons, whose properties depend on the state of the system under investigation. Here, we propose a general Bayesian framework to model diffusion processes with nonlinear drift based on incomplete observations as generated by various types of experiments. A maximum penalized likelihood estimator is given as well as a Gibbs sampling method that allows to estimate the trajectories that have caused the measurement, the nonlinear drift or potential function and the noise or diffusion matrices, as well as uncertainty estimates of these properties. The approach is illustrated on numerical simulations of FRET experiments where it is shown that trajectories, potentials, and diffusion constants can be efficiently and reliably estimated even in cases with little statistics or nonequilibrium measurement conditions.

Diffusion in biased turbulence

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

Vlad, M.; Spineanu, F.; Misguich, J. H.

2001-06-01

Particle transport in two-dimensional divergence-free stochastic velocity fields with constant average is studied. Analytical expressions for the Lagrangian velocity correlation and for the time-dependent diffusion coefficients are obtained. They apply to stationary and homogeneous Gaussian velocity fields.

Simultaneous application of microwave energy and hot air to whole drying process of apple slices: drying kinetics, modeling, temperature profile and energy aspect

NASA Astrophysics Data System (ADS)

Horuz, Erhan; Bozkurt, Hüseyin; Karataş, Haluk; Maskan, Medeni

2018-02-01

Drying kinetics, modeling, temperature profile and energy indices were investigated in apple slices during drying by a specially designed microwave-hot air domestic hybrid oven at the following conditions: 120, 150 and 180 W microwave powers coupled with 50, 60 and 70 °C air temperatures. Both sources of energy were applied simultaneously during the whole drying processes. The drying process continued until the moisture content of apple slices reached to 20% from 86.3% (wet basis, w.b). Drying times ranged from 330 to 800 min and decreased with increasing microwave power and air temperatures. The constant rate period was only observed at low microwave powers and air temperatures. Two falling rate periods were observed. Temperature of apple slices sharply increased within the first 60 min, then reached equilibrium with drying medium and finally increased at the end of the drying process. In order to describe drying behavior of apple slices nine empirical models were applied. The Modified Logistic Model fitted the best our experimental data ( R 2 = 0.9955-0.9998; χ 2 = 3.46 × 10-5-7.85 × 10-4 and RMSE = 0.0052-0.0221). The effective moisture and thermal diffusivities were calculated by Fick's second law and ranged from 1.42 × 10-9 to 3.31 × 10-9 m2/s and 7.70 × 10-9 to 12.54 × 10-9 m2/s, respectively. The activation energy ( Ea) values were calculated from effective moisture diffusivity ( Deff), thermal diffusivity ( α) and the rate constant of the best model ( k). The Ea values found from these three terms were similar and varied from 13.04 to 33.52 kJ/mol. Energy consumption and specific energy requirement of the hybrid drying of apple slices decreased and energy efficiency of the drying system increased with increasing microwave power and air temperature. Apples can be dried rapidly and effectively by use of the hybrid technique.

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

PubMed

Ng, Yee-Hong; Bettens, Ryan P A

2016-03-03

Using the method of modified Shepard's interpolation to construct potential energy surfaces of the H2O, O3, and HCOOH molecules, we compute vibrationally averaged isotropic nuclear shielding constants ⟨σ⟩ of the three molecules via quantum diffusion Monte Carlo (QDMC). The QDMC results are compared to that of second-order perturbation theory (PT), to see if second-order PT is adequate for obtaining accurate values of nuclear shielding constants of molecules with large amplitude motions. ⟨σ⟩ computed by the two approaches differ for the hydrogens and carbonyl oxygen of HCOOH, suggesting that for certain molecules such as HCOOH where big displacements away from equilibrium happen (internal OH rotation), ⟨σ⟩ of experimental quality may only be obtainable with the use of more sophisticated and accurate methods, such as quantum diffusion Monte Carlo. The approach of modified Shepard's interpolation is also extended to construct shielding constants σ surfaces of the three molecules. By using a σ surface with the equilibrium geometry as a single data point to compute isotropic nuclear shielding constants for each descendant in the QDMC ensemble representing the ground state wave function, we reproduce the results obtained through ab initio computed σ to within statistical noise. Development of such an approach could thereby alleviate the need for any future costly ab initio σ calculations.

Dynamical transition for a particle in a squared Gaussian potential

NASA Astrophysics Data System (ADS)

Touya, C.; Dean, D. S.

2007-02-01

We study the problem of a Brownian particle diffusing in finite dimensions in a potential given by ψ = phi2/2 where phi is Gaussian random field. Exact results for the diffusion constant in the high temperature phase are given in one and two dimensions and it is shown to vanish in a power-law fashion at the dynamical transition temperature. Our results are confronted with numerical simulations where the Gaussian field is constructed, in a standard way, as a sum over random Fourier modes. We show that when the number of Fourier modes is finite the low temperature diffusion constant becomes non-zero and has an Arrhenius form. Thus we have a simple model with a fully understood finite size scaling theory for the dynamical transition. In addition we analyse the nature of the anomalous diffusion in the low temperature regime and show that the anomalous exponent agrees with that predicted by a trap model.

Computation of reliable textural indices from multimodal brain MRI: suggestions based on a study of patients with diffuse intrinsic pontine glioma

NASA Astrophysics Data System (ADS)

Goya-Outi, Jessica; Orlhac, Fanny; Calmon, Raphael; Alentorn, Agusti; Nioche, Christophe; Philippe, Cathy; Puget, Stéphanie; Boddaert, Nathalie; Buvat, Irène; Grill, Jacques; Frouin, Vincent; Frouin, Frederique

2018-05-01

Few methodological studies regarding widely used textural indices robustness in MRI have been reported. In this context, this study aims to propose some rules to compute reliable textural indices from multimodal 3D brain MRI. Diagnosis and post-biopsy MR scans including T1, post-contrast T1, T2 and FLAIR images from thirty children with diffuse intrinsic pontine glioma (DIPG) were considered. The hybrid white stripe method was adapted to standardize MR intensities. Sixty textural indices were then computed for each modality in different regions of interest (ROI), including tumor and white matter (WM). Three types of intensity binning were compared : constant bin width and relative bounds; constant number of bins and relative bounds; constant number of bins and absolute bounds. The impact of the volume of the region was also tested within the WM. First, the mean Hellinger distance between patient-based intensity distributions decreased by a factor greater than 10 in WM and greater than 2.5 in gray matter after standardization. Regarding the binning strategy, the ranking of patients was highly correlated for 188/240 features when comparing with , but for only 20 when comparing with , and nine when comparing with . Furthermore, when using or texture indices reflected tumor heterogeneity as assessed visually by experts. Last, 41 features presented statistically significant differences between contralateral WM regions when ROI size slightly varies across patients, and none when using ROI of the same size. For regions with similar size, 224 features were significantly different between WM and tumor. Valuable information from texture indices can be biased by methodological choices. Recommendations are to standardize intensities in MR brain volumes, to use intensity binning with constant bin width, and to define regions with the same volumes to get reliable textural indices.

Fractional order analysis of Sephadex gel structures: NMR measurements reflecting anomalous diffusion

NASA Astrophysics Data System (ADS)

Magin, Richard L.; Akpa, Belinda S.; Neuberger, Thomas; Webb, Andrew G.

2011-12-01

We report the appearance of anomalous water diffusion in hydrophilic Sephadex gels observed using pulse field gradient (PFG) nuclear magnetic resonance (NMR). The NMR diffusion data was collected using a Varian 14.1 Tesla imaging system with a home-built RF saddle coil. A fractional order analysis of the data was used to characterize heterogeneity in the gels for the dynamics of water diffusion in this restricted environment. Several recent studies of anomalous diffusion have used the stretched exponential function to model the decay of the NMR signal, i.e., exp[-( bD) α], where D is the apparent diffusion constant, b is determined the experimental conditions (gradient pulse separation, durations and strength), and α is a measure of structural complexity. In this work, we consider a different case where the spatial Laplacian in the Bloch-Torrey equation is generalized to a fractional order model of diffusivity via a complexity parameter, β, a space constant, μ, and a diffusion coefficient, D. This treatment reverts to the classical result for the integer order case. The fractional order decay model was fit to the diffusion-weighted signal attenuation for a range of b-values (0 < b < 4000 s mm -2). Throughout this range of b values, the parameters β, μ and D, were found to correlate with the porosity and tortuosity of the gel structure.

Influence of Sn doping in BaSnxTi1-xO3 ceramics on microstructural and dielectric properties

NASA Astrophysics Data System (ADS)

Ansari, Mohd. Azaj; Sreenivas, K.

2018-05-01

BaSnxTi1-x O3 solid solutions with varying Sn content (x = 0.00, 0.05, 0.15, 0.25) prepared by solid state reaction method have been studied for their structural and dielectric properties. X-ray diffraction and Raman spectroscopic analysis show composition induced modifications in the crystallographic structure, and with increasing Sn content the structure changes from tetragonal to cubic structure. The tetragonal distortion decreases with increasing Sn, and the structure becomes purely cubic for x =0.25. Changes in the structure are reflected in the temperature dependent dielectric properties. For increasing Sn content the peak dielectric constant is found to increase and the phase transition temperature (Tc) decreases to lower temperature. The purely cubic structure with x=0.25 shows a diffused phased transition.

Population pharmacokinetic modelling of non-linear brain distribution of morphine: influence of active saturable influx and P-glycoprotein mediated efflux

PubMed Central

Groenendaal, D; Freijer, J; de Mik, D; Bouw, M R; Danhof, M; de Lange, E C M

2007-01-01

Background and purpose: Biophase equilibration must be considered to gain insight into the mechanisms underlying the pharmacokinetic-pharmacodynamic (PK-PD) correlations of opioids. The objective was to characterise in a quantitative manner the non-linear distribution kinetics of morphine in brain. Experimental approach: Male rats received a 10-min infusion of 4 mg kg−1 of morphine, combined with a continuous infusion of the P-glycoprotein (Pgp) inhibitor GF120918 or vehicle, or 40 mg kg−1 morphine alone. Unbound extracellular fluid (ECF) concentrations obtained by intracerebral microdialysis and total blood concentrations were analysed using a population modelling approach. Key results: Blood pharmacokinetics of morphine was best described with a three-compartment model and was not influenced by GF120918. Non-linear distribution kinetics in brain ECF was observed with increasing dose. A one compartment distribution model was developed, with separate expressions for passive diffusion, active saturable influx and active efflux by Pgp. The passive diffusion rate constant was 0.0014 min−1. The active efflux rate constant decreased from 0.0195 min−1 to 0.0113 min−1 in the presence of GF120918. The active influx was insensitive to GF120918 and had a maximum transport (Nmax/Vecf) of 0.66 ng min−1 ml−1 and was saturated at low concentrations of morphine (C50=9.9 ng ml−1). Conclusions and implications: Brain distribution of morphine is determined by three factors: limited passive diffusion; active efflux, reduced by 42% by Pgp inhibition; low capacity active uptake. This implies blood concentration-dependency and sensitivity to drug-drug interactions. These factors should be taken into account in further investigations on PK-PD correlations of morphine. PMID:17471182

Resist image quality control via acid diffusion constant and/or photodecomposable quencher concentration in the fabrication of 11 nm half-pitch line-and-space patterns using extreme-ultraviolet lithography

NASA Astrophysics Data System (ADS)

Kozawa, Takahiro; Santillan, Julius Joseph; Itani, Toshiro

2018-05-01

Extreme-ultraviolet (EUV) lithography will be applied to the high-volume production of semiconductor devices with 16 nm half-pitch resolution and is expected to be extended to that of devices with 11 nm half-pitch resolution. With the reduction in the feature sizes, the control of acid diffusion becomes a significant concern. In this study, the dependence of resist image quality on T PEB D acid and photodecomposable quencher concentration was investigated by the Monte Carlo method on the basis of the sensitization and reaction mechanisms of chemically amplified EUV resists. Here, T PEB and D acid are the postexposure baking (PEB) time and the acid diffusion constant, respectively. The resist image quality of 11 nm line-and-space patterns is discussed in terms of line edge roughness (LER) and stochastic defect generation. For the minimization of LER, it is necessary to design and control not only the photodecomposable quencher concentration but also T PEB D acid. In this case, D acid should be adjusted to be 0.3–1.5 nm2 s‑1 for a PEB time of 60 s with optimization of the balance among LER and stochastic pinching and bridging. Even if it is difficult to decrease D acid to the range of 0.3–1.5 nm2 s‑1, the image quality can still be controlled via only the photodecomposable quencher concentration, although LER and stochastic pinching and bridging are slightly increased. In this case, accurate control of the photodecomposable quencher concentration and the reduction in the initial standard deviation of the number of protected units are required.

Convective mass transfer around a dissolving bubble

NASA Astrophysics Data System (ADS)

Duplat, Jerome; Grandemange, Mathieu; Poulain, Cedric

2017-11-01

Heat or mass transfer around an evaporating drop or condensing vapor bubble is a complex issue due to the interplay between the substrate properties, diffusion- and convection-driven mass transfer, and Marangoni effects, to mention but a few. In order to disentangle these mechanisms, we focus here mainly on the convective mass transfer contribution in an isothermal mass transfer problem. For this, we study the case of a millimetric carbon dioxide bubble which is suspended under a substrate and dissolved into pure liquid water. The high solubility of CO2 in water makes the liquid denser and promotes a buoyant-driven flow at a high (solutal) Rayleigh number (Ra˜104 ). The alteration of p H allows the concentration field in the liquid to be imaged by laser fluorescence enabling us to measure both the global mass flux (bubble volume, contact angle) and local mass flux around the bubble along time. After a short period of mass diffusion, where the boundary layer thickens like the square root of time, convection starts and the CO2 is carried by a plume falling at constant velocity. The boundary layer thickness then reaches a plateau which depends on the bubble cross section. Meanwhile the plume velocity scales like (dV /d t )1 /2 with V being the volume of the bubble. As for the rate of volume loss, we recover a constant mass flux in the diffusion-driven regime followed by a decrease in the volume V like V2 /3 after convection has started. We present a model which agrees well with the bubble dynamics and discuss our results in the context of droplet evaporation, as well as high Rayleigh convection.

Molecular dynamics simulations of the diffusion and coalescence of helium in tungsten

NASA Astrophysics Data System (ADS)

Zhou, Y. L.; Wang, J.; Hou, Q.; Deng, A. H.

2014-03-01

Molecular dynamics (MD) simulations are performed on the diffusion and coalescence of helium in tungsten. A new method for determining the effective capture radii (ECRs) and the dissociation energies of helium-related defects is proposed in this work. It is observed that the ECR of an interstitial helium atom trapping helium interstitials (denoted as He-Hen, n = 1-3) decreases with increasing temperature, except for He-He2 at T < 400 K. The traditional view that the ECR is approximately equal to the lattice constant, which has been widely used in kinetic Monte Carlo (KMC) and rate theory (RT) models, is only valid in some cases. However, the ECR between an interstitial helium atom and a substitutional helium atom (denoted as He-HeV) always approximates the third nearest-neighbor tetrahedral positions of the HeV. The diffusion coefficients Dn for helium clusters are also investigated. He2 migrates more quickly than a single He atom does at T < 400 K, whereas the diffusion path of He2 changes at higher temperatures. Another counterintuitive observation is that D5 > D3 > D4 at T < 500 K, which can be attributed to the disordered structure of He5. The Arrhenius relation describes the diffusion of Hen well in the temperature range from 300 K to 550 K, whereas the diffusion is not a standard thermally activated process at higher temperatures. Taken together, these results help elucidate the initial stage of helium bubble formation in tungsten as well as the requirements of long-term evolution methods such as KMC or RT models.

Can Disorder Enhance Incoherent Exciton Diffusion?

PubMed

Lee, Elizabeth M Y; Tisdale, William A; Willard, Adam P

2015-07-30

Recent experiments aimed at probing the dynamics of excitons have revealed that semiconducting films composed of disordered molecular subunits, unlike expectations for their perfectly ordered counterparts, can exhibit a time-dependent diffusivity in which the effective early time diffusion constant is larger than that of the steady state. This observation has led to speculation about what role, if any, microscopic disorder may play in enhancing exciton transport properties. In this article, we present the results of a model study aimed at addressing this point. Specifically, we introduce a general model, based upon Förster theory, for incoherent exciton diffusion in a material composed of independent molecular subunits with static energetic disorder. Energetic disorder leads to heterogeneity in molecule-to-molecule transition rates, which we demonstrate has two important consequences related to exciton transport. First, the distribution of local site-specific hopping rates is broadened in a manner that results in a decrease in average exciton diffusivity relative to that in a perfectly ordered film. Second, since excitons prefer to make transitions that are downhill in energy, the steady state distribution of exciton energies is biased toward low-energy molecular subunits, those that exhibit reduced diffusivity relative to a perfectly ordered film. These effects combine to reduce the net diffusivity in a manner that is time dependent and grows more pronounced as disorder is increased. Notably, however, we demonstrate that the presence of energetic disorder can give rise to a population of molecular subunits with exciton transfer rates exceeding those of subunits in an energetically uniform material. Such enhancements may play an important role in processes that are sensitive to molecular-scale fluctuations in exciton density field.

Energetic electron propagation in the decay phase of non-thermal flare emission

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

Huang, Jing; Yan, Yihua; Tsap, Yuri T., E-mail: huangj@nao.cas.cn

On the basis of the trap-plus-precipitation model, the peculiarities of non-thermal emission in the decay phase of solar flares have been considered. The calculation formulas for the escape rate of trapped electrons into the loss cone in terms of time profiles of hard X-ray (HXR) and microwave (MW) emission have been obtained. It has been found that the evolution of the spectral indices of non-thermal emission depend on the regimes of the pitch angle diffusion of trapped particles into the loss cone. The properties of non-thermal electrons related to the HXR and MW emission of the solar flare on 2004more » November 3 are studied with Nobeyama Radioheliograph, Nobeyama Radio Polarimeters, RHESSI, and Geostationary Operational Environmental Satellite observations. The spectral indices of non-thermal electrons related to MW and HXR emission remained constant or decreased, while the MW escape rate as distinguished from that of the HXRs increased. This may be associated with different diffusion regimes of trapped electrons into the loss cone. New arguments in favor of an important role of the superstrong diffusion for high-energy electrons in flare coronal loops have been obtained.« less

Dynamical spike solutions in a nonlocal model of pattern formation

NASA Astrophysics Data System (ADS)

Marciniak-Czochra, Anna; Härting, Steffen; Karch, Grzegorz; Suzuki, Kanako

2018-05-01

Coupling a reaction-diffusion equation with ordinary differential equa- tions (ODE) may lead to diffusion-driven instability (DDI) which, in contrast to the classical reaction-diffusion models, causes destabilization of both, constant solutions and Turing patterns. Using a shadow-type limit of a reaction-diffusion-ODE model, we show that in such cases the instability driven by nonlocal terms (a counterpart of DDI) may lead to formation of unbounded spike patterns.

A 3-Component System of Competition and Diffusion.

DTIC Science & Technology

1983-08-01

assume * that the distribution of the populations are determined by competition of’ Lotka - Volterra - * Gause type and simple diffusion. Suppose ui(t,x...diffusive Lotka - Volterra system with three species can have a stable non-constant equilibrium solutions. J. Math. Biol., (in press). [7] Kishimoto, K., Mimura...M. and Yoshida, K., Stable spatlo-temporal oscillations of diffusive Lotka - Volterra systems with three or more species, to appear in J. Math. Biol

Modeling the influence of preferential flow on the spatial variability and time-dependence of mineral weathering rates

DOE PAGES

Pandey, Sachin; Rajaram, Harihar

2016-12-05

Inferences of weathering rates from laboratory and field observations suggest significant scale and time-dependence. Preferential flow induced by heterogeneity (manifest as permeability variations or discrete fractures) has been suggested as one potential mechanism causing scale/time-dependence. In this paper, we present a quantitative evaluation of the influence of preferential flow on weathering rates using reactive transport modeling. Simulations were performed in discrete fracture networks (DFNs) and correlated random permeability fields (CRPFs), and compared to simulations in homogeneous permeability fields. The simulations reveal spatial variability in the weathering rate, multidimensional distribution of reactions zones, and the formation of rough weathering interfaces andmore » corestones due to preferential flow. In the homogeneous fields and CRPFs, the domain-averaged weathering rate is initially constant as long as the weathering front is contained within the domain, reflecting equilibrium-controlled behavior. The behavior in the CRPFs was influenced by macrodispersion, with more spread-out weathering profiles, an earlier departure from the initial constant rate and longer persistence of weathering. DFN simulations exhibited a sustained time-dependence resulting from the formation of diffusion-controlled weathering fronts in matrix blocks, which is consistent with the shrinking core mechanism. A significant decrease in the domain-averaged weathering rate is evident despite high remaining mineral volume fractions, but the decline does not follow a math formula dependence, characteristic of diffusion, due to network scale effects and advection-controlled behavior near the inflow boundary. Finally, the DFN simulations also reveal relatively constant horizontally averaged weathering rates over a significant depth range, challenging the very notion of a weathering front.« less

Modeling the influence of preferential flow on the spatial variability and time-dependence of mineral weathering rates

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

Pandey, Sachin; Rajaram, Harihar

Inferences of weathering rates from laboratory and field observations suggest significant scale and time-dependence. Preferential flow induced by heterogeneity (manifest as permeability variations or discrete fractures) has been suggested as one potential mechanism causing scale/time-dependence. In this paper, we present a quantitative evaluation of the influence of preferential flow on weathering rates using reactive transport modeling. Simulations were performed in discrete fracture networks (DFNs) and correlated random permeability fields (CRPFs), and compared to simulations in homogeneous permeability fields. The simulations reveal spatial variability in the weathering rate, multidimensional distribution of reactions zones, and the formation of rough weathering interfaces andmore » corestones due to preferential flow. In the homogeneous fields and CRPFs, the domain-averaged weathering rate is initially constant as long as the weathering front is contained within the domain, reflecting equilibrium-controlled behavior. The behavior in the CRPFs was influenced by macrodispersion, with more spread-out weathering profiles, an earlier departure from the initial constant rate and longer persistence of weathering. DFN simulations exhibited a sustained time-dependence resulting from the formation of diffusion-controlled weathering fronts in matrix blocks, which is consistent with the shrinking core mechanism. A significant decrease in the domain-averaged weathering rate is evident despite high remaining mineral volume fractions, but the decline does not follow a math formula dependence, characteristic of diffusion, due to network scale effects and advection-controlled behavior near the inflow boundary. Finally, the DFN simulations also reveal relatively constant horizontally averaged weathering rates over a significant depth range, challenging the very notion of a weathering front.« less

Classification Order of Surface-Confined Intermixing at Epitaxial Interface

NASA Astrophysics Data System (ADS)

Michailov, M.

The self-organization phenomena at epitaxial interface hold special attention in contemporary material science. Being relevant to the fundamental physical problem of competing, long-range and short-range atomic interactions in systems with reduced dimensionality, these phenomena have found exacting academic interest. They are also of great technological importance for their ability to bring spontaneous formation of regular nanoscale surface patterns and superlattices with exotic properties. The basic phenomenon involved in this process is surface diffusion. That is the motivation behind the present study which deals with important details of diffusion scenarios that control the fine atomic structure of epitaxial interface. Consisting surface imperfections (terraces, steps, kinks, and vacancies), the interface offers variety of barriers for surface diffusion. Therefore, the adatoms and clusters need a certain critical energy to overcome the corresponding diffusion barriers. In the most general case the critical energies can be attained by variation of the system temperature. Hence, their values define temperature limits of system energy gaps associated with different diffusion scenarios. This systematization imply classification order of surface alloying: blocked, incomplete, and complete. On that background, two diffusion problems, related to the atomic-scale surface morphology, will be discussed. The first problem deals with diffusion of atomic clusters on atomically smooth interface. On flat domains, far from terraces and steps, we analyzed the impact of size, shape, and cluster/substrate lattice misfit on the diffusion behavior of atomic clusters (islands). We found that the lattice constant of small clusters depends on the number N of building atoms at 1 < N ≤ 10. In heteroepitaxy, this effect of variable lattice constant originates from the enhanced charge transfer and the strong influence of the surface potential on cluster atomic arrangement. At constant temperature, the variation of the lattice constant leads to variable misfit which affects the island migration. The cluster/substrate commensurability influences the oscillation behavior of the diffusion coefficient caused by variation in the cluster shape. We discuss the results in a physical model that implies cluster diffusion with size-dependent cluster/substrate misfit. The second problem is devoted to diffusion phenomena in the vicinity of atomic terraces on stepped or vicinal surfaces. Here, we develop a computational model that refines important details of diffusion behavior of adatoms accounting for the energy barriers at specific atomic sites (smooth domains, terraces, and steps) located on the crystal surface. The dynamic competition between energy gained by mixing and substrate strain energy results in diffusion scenario where adatoms form alloyed islands and alloyed stripes in the vicinity of terrace edges. Being in agreement with recent experimental findings, the observed effect of stripe and island alloy formation opens up a way regular surface patterns to be configured at different atomic levels on the crystal surface. The complete surface alloying of the entire interface layer is also briefly discussed with critical analysis and classification of experimental findings and simulation data.

SeaWiFS long-term solar diffuser reflectance trend analysis

NASA Astrophysics Data System (ADS)

Eplee, Robert E., Jr.; Patt, Frederick S.; Barnes, Robert A.; McClain, Charles R.

2006-08-01

The NASA Ocean Biology Processing Group's Calibration and Validation (Cal/Val) Team implemented daily solar calibrations of SeaWiFS to look for step-function changes in the instrument response and has used these calibrations to supplement the monthly lunar calibrations in monitoring the radiometric stability of SeaWiFS during its first year of on-orbit operations. The Team has undertaken an analysis of the mission-long solar calibration time series, with the lunar-derived radiometric corrections over time applied, to assess the long-term degradation of the solar diffuser reflectance over nine years on orbit. The SeaWiFS diffuser is an aluminum plate coated with YB71 paint. The bidirectional reflectance distribution function of the diffuser was not fully characterized before launch, so the Cal/Val Team has implemented a regression of the solar incidence angles and the drift in the node of the satellite's orbit against the diffuser time series to correct for solar incidence angle effects. An exponential function with a time constant of 200 days yields the best fit to the diffuser time series. The decrease in diffuser reflectance over the mission is wavelength-dependent, ranging from 9% in the blue (412 nm) to 5% in the red and near infrared (670-865 nm). The degradation of diffuser reflctance is similar to that observed for SeaWiFS radiometric response itself from lunar calibration time series for bands 1-5 (412-555 nm), though the magnitude of the change is four times larger for the diffuser. Evidently, the same optical degradation process has affected both the telescope optics and the solar diffuser in the blue and green. The Cal/Val Team has developed a methodology for computing the signal-to-noise ratio (SNR) for SeaWiFS on orbit from the diffuser time series. The on-orbit change in the SNR for each band over the nine-year mission is less than 7%. The on-orbit performance of the SeaWiFS solar diffuser should offer insight into the long-term on-orbit performance of solar diffusers on other instruments, such as MODIS, VIIRS, and ABI.

COMPARISON OF 24H AVERAGE VOC MONITORING RESULTS FOR RESIDENTIAL INDOOR AND OUTDOOR AIR USING CARBOPACK X-FILLED DIFFUSIVE SAMPLERS AND ACTIVE SAMPLING - A PILOT STUDY

EPA Science Inventory

Analytical results obtained by thermal desorption GC/MS for 24h diffusive sampling of 11 volatile organic compounds (VOCs) are compared with results of time-averaged active sampling at a known constant flow rate. Air samples were collected with co-located duplicate diffusive samp...

Solution Phase Exciton Diffusion Dynamics of a Charge-Transfer Copolymer PTB7 and a Homopolymer P3HT

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

Cho, Sung; Rolczynski, Brian S.; Xu, Tao

2015-06-18

Using ultrafast polarization-controlled transient absorption (TA) measurements, dynamics of the initial exciton states were investigated on the time scale of tens of femtoseconds to about 80 ps in two different types of conjugated polymers extensively used in active layers of organic photovoltaic devices. These polymers are poly(3-fluorothienothiophenebenzodithiophene) (PTB7) and poly-3-hexylthiophene (P3HT), which are charge-transfer polymers and homopolymers, respectively. In PTB7, the initial excitons with excess vibrational energy display two observable ultrafast time constants, corresponding to coherent exciton diffusion before the vibrational relaxation, and followed by incoherent exciton diffusion processes to a neighboring local state after the vibrational relaxation. In contrast,more » P3HT shows only one exciton diffusion or conformational motion time constant of 34 ps, even though its exciton decay kinetics are multiexponential. Based on the experimental results, an exciton dynamics mechanism is conceived taking into account the excitation energy and structural dependence in coherent and incoherent exciton diffusion processes, as well as other possible deactivation processes including the formation of the pseudo-charge-transfer and charge separate states, as well as interchain exciton hopping or coherent diffusion.« less

Solution Phase Exciton Diffusion Dynamics of a Charge-Transfer Copolymer PTB7 and a Homopolymer P3HT.

PubMed

Cho, Sung; Rolczynski, Brian S; Xu, Tao; Yu, Luping; Chen, Lin X

2015-06-18

Using ultrafast polarization-controlled transient absorption (TA) measurements, dynamics of the initial exciton states were investigated on the time scale of tens of femtoseconds to about 80 ps in two different types of conjugated polymers extensively used in active layers of organic photovoltaic devices. These polymers are poly(3-fluorothienothiophenebenzodithiophene) (PTB7) and poly-3-hexylthiophene (P3HT), which are charge-transfer polymers and homopolymers, respectively. In PTB7, the initial excitons with excess vibrational energy display two observable ultrafast time constants, corresponding to coherent exciton diffusion before the vibrational relaxation, and followed by incoherent exciton diffusion processes to a neighboring local state after the vibrational relaxation. In contrast, P3HT shows only one exciton diffusion or conformational motion time constant of 34 ps, even though its exciton decay kinetics are multiexponential. Based on the experimental results, an exciton dynamics mechanism is conceived taking into account the excitation energy and structural dependence in coherent and incoherent exciton diffusion processes, as well as other possible deactivation processes including the formation of the pseudo-charge-transfer and charge separate states, as well as interchain exciton hopping or coherent diffusion.

Diffusion and Electric Mobility of KCI within Isolated Cuticles of Citrus aurantium 1

PubMed Central

Tyree, Melvin T.; Wescott, Charles R.; Tabor, Christopher A.; Morse, Anne D.

1992-01-01

Fick's second law has been used to predict the time course of electrical conductance change in isolated cuticles following the rapid change in bathing solution (KCI) from concentration C to 0.1 C. The theoretical time course is dependent on the coefficient of diffusion of KCI in the cuticle and the cuticle thickness. Experimental results, obtained from cuticles isolated from sour orange (Citrus aurantium), fit with a diffusion model of an isolated cuticle in which about 90% of the conductance change following a solution change is due to salts diffusing from polar pores in the wax, and 10% of the change is due to salt diffusion from the wax. Short and long time constants for the washout of KCI were found to be 0.11 and 3.8 hours, respectively. These time constants correspond to KCI diffusion coefficients of 1 × 10−15 and 3 × 10−17 square meters per second, respectively. The larger coefficient is close to the diffusion coefficient for water in polar pores of Citrus reported elsewhere (M Becker, G Kerstiens, J Schönherr [1986] Trees 1: 54-60). This supports our interpretation of the washout kinetics of KCI following a change in concentration of bathing solution. PMID:16668971

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

DOE PAGES

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; ...

2017-01-06

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

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

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; Shin, S. J.; Shao, L.; Kucheyev, S. O.

2017-01-01

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10-0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV and 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.

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.

Real Time Quantification of Ultrafast Photoinduced Bimolecular Electron Transfer Rate: Direct Probing of the Transient Intermediate.

PubMed

Mukherjee, Puspal; Biswas, Somnath; Sen, Pratik

2015-08-27

Fluorescence quenching studies through steady-state and time-resolved measurements are inadequate to quantify the bimolecular electron transfer rate in bulk homogeneous solution due to constraints from diffusion. To nullify the effect of diffusion, direct evaluation of the rate of formation of a transient intermediate produced upon the electron transfer is essential. Methyl viologen, a well-known electron acceptor, produces a radical cation after accepting an electron, which has a characteristic strong and broad absorption band centered at 600 nm. Hence it is a good choice to evaluate the rate of photoinduced electron transfer reaction employing femtosecond broadband transient absorption spectroscopy. The time constant of the aforementioned process between pyrene and methyl viologen in methanol has been estimated to be 2.5 ± 0.4 ps using the same technique. The time constant for the backward reaction was found to be 14 ± 1 ps. These values did not change with variation of concentration of quencher, i.e., methyl viologen. Hence, we can infer that diffusion has no contribution in the estimation of rate constants. However, on changing the solvent from methanol to ethanol, the time constant of the electron transfer reaction has been found to increase and has accounted for the change in solvent reorganization energy.

Notes on hyperscaling violating Lifshitz and shear diffusion

NASA Astrophysics Data System (ADS)

Kolekar, Kedar S.; Mukherjee, Debangshu; Narayan, K.

2017-07-01

We explore in greater detail our investigations of shear diffusion in hyperscaling violating Lifshitz theories in Phys. Lett. B 760, 86 (2016), 10.1016/j.physletb.2016.06.046. This adapts and generalizes the membrane-paradigm-like analysis of Kovtun, Son, and Starinets for shear gravitational perturbations in the near horizon region given certain self-consistent approximations, leading to the shear diffusion constant on an appropriately defined stretched horizon. In theories containing a gauge field, some of the metric perturbations mix with some of the gauge field perturbations and the above analysis is somewhat more complicated. We find a similar near-horizon analysis can be obtained in terms of new field variables involving a linear combination of the metric and the gauge field perturbation resulting in a corresponding diffusion equation. Thereby as before, for theories with Lifshitz and hyperscaling violating exponents z , θ satisfying z <4 -θ in four bulk dimensions, our analysis here results in a similar expression for the shear diffusion constant with power-law scaling with temperature suggesting universal behavior in relation to the viscosity bound. For z =4 -θ , we find logarithmic behavior.

Binary Mixtures of Particles with Different Diffusivities Demix.

PubMed

Weber, Simon N; Weber, Christoph A; Frey, Erwin

2016-02-05

The influence of size differences, shape, mass, and persistent motion on phase separation in binary mixtures has been intensively studied. Here we focus on the exclusive role of diffusivity differences in binary mixtures of equal-sized particles. We find an effective attraction between the less diffusive particles, which are essentially caged in the surrounding species with the higher diffusion constant. This effect leads to phase separation for systems above a critical size: A single close-packed cluster made up of the less diffusive species emerges. Experiments for testing our predictions are outlined.

SeaWiFS long-term solar diffuser reflectance and sensor noise analyses.

PubMed

Eplee, Robert E; Patt, Frederick S; Barnes, Robert A; McClain, Charles R

2007-02-10

The NASA Ocean Biology Processing Group's Calibration and Validation (Cal/Val) team has undertaken an analysis of the mission-long Sea-Viewing Wide Field-of-View Sensor (SeaWiFS) solar calibration time series to assess the long-term degradation of the solar diffuser reflectance over 9 years on orbit. The SeaWiFS diffuser is an aluminum plate coated with YB71 paint. The bidirectional reflectance distribution function of the diffuser was not fully characterized before launch, so the Cal/Val team has implemented a regression of the solar incidence angles and the drift in the node of the satellite's orbit against the diffuser time series to correct for solar incidence angle effects. An exponential function with a time constant of 200 days yields the best fit to the diffuser time series. The decrease in diffuser reflectance over the mission is wavelength dependent, ranging from 9% in the blue (412 nm) to 5% in the red and near infrared (670-865 nm). The Cal/Val team has developed a methodology for computing the signal-to-noise ratio (SNR) for SeaWiFS on orbit from the diffuser time series corrected for both the varying solar incidence angles and the diffuser reflectance degradation. A sensor noise model is used to compare on-orbit SNRs computed for radiances reflected from the diffuser with prelaunch SNRs measured at typical radiances specified for the instrument. To within the uncertainties in the measurements, the SNRs for SeaWiFS have not changed over the mission. The on-orbit performance of the SeaWiFS solar diffuser should offer insight into the long-term on-orbit performance of solar diffusers on other instruments, such as the Moderate-Resolution Imaging Spectrometer [currently flying on the Earth Observing System (EOS) Terra and Aqua satellites], the Visible and Infrared Radiometer Suite [scheduled to fly on the NASA National Polar-orbiting Operational Environmental Satellite System (NPOESS) and NPOESS Preparatory Project (NPP) satellites] and the Advanced Baseline Imager [scheduled to fly on the National Oceanic and Atmospheric Administration Geostationary Environmental Operational Satellite Series R (GOES-R) satellites].

SeaWiFS long-term solar diffuser reflectance and sensor noise analyses

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

Eplee, Robert E. Jr.; Patt, Frederick S.; Barnes, Robert A.

The NASA Ocean Biology Processing Group's Calibration and Validation(Cal/Val) team has undertaken an analysis of the mission-long Sea-Viewing Wide Field-of-View Sensor (SeaWiFS)solar calibration time series to assess the long-term degradation of the solar diffuser reflectance over 9 years on orbit. The SeaWiFS diffuser is an aluminum plate coated with YB71 paint. The bidirectional reflectance distribution function of the diffuser was not fully characterized before launch,so the Cal/Val team has implemented a regression of the solar incidence angles and the drift in the node of the satellite's orbit against the diffuser time series to correct for solar incidence angle effects. Anmore » exponential function with a time constant of 200 days yields the best fit to the diffuser time series.The decrease in diffuser reflectance over the mission is wavelength dependent,ranging from 9% in the blue(412 nm) to 5% in the red and near infrared(670-865 nm). The Cal/Val team has developed a methodology for computing the signal-to-noise ratio (SNR) for SeaWiFS on orbit from the diffuser time series corrected for both the varying solar incidence angles and the diffuser reflectance degradation. A sensor noise model is used to compare on-orbit SNRs computed for radiances reflected from the diffuser with prelaunch SNRs measured at typical radiances specified for the instrument. To within the uncertainties in the measurements, the SNRs for SeaWiFS have not changed over the mission. The on-orbit performance of the SeaWiFS solar diffuser should offer insight into the long-term on-orbit performance of solar diffusers on other instruments, such as the Moderate-Resolution Imaging Spectrometer [currently flying on the Earth Observing System (EOS) Terra and Aqua satellites], the Visible and Infrared Radiometer Suite [scheduled to fly on the NASA National Polar-orbiting Operational Environmental Satellite System (NPOESS) and NPOESS Preparatory Project (NPP) satellites] and the Advanced Baseline Imager [scheduled to fly on the National Oceanic and Atmospheric Administration Geostationary Environmental Operational Satellite Series R (GOES-R) satellites].« less

SeaWiFS long-term solar diffuser reflectance and sensor noise analyses

NASA Astrophysics Data System (ADS)

Eplee, Robert E., Jr.; Patt, Frederick S.; Barnes, Robert A.; McClain, Charles R.

2007-02-01

The NASA Ocean Biology Processing Group's Calibration and Validation (Cal/Val) team has undertaken an analysis of the mission-long Sea-Viewing Wide Field-of-View Sensor (SeaWiFS) solar calibration time series to assess the long-term degradation of the solar diffuser reflectance over 9 years on orbit. The SeaWiFS diffuser is an aluminum plate coated with YB71 paint. The bidirectional reflectance distribution function of the diffuser was not fully characterized before launch, so the Cal/Val team has implemented a regression of the solar incidence angles and the drift in the node of the satellite's orbit against the diffuser time series to correct for solar incidence angle effects. An exponential function with a time constant of 200 days yields the best fit to the diffuser time series. The decrease in diffuser reflectance over the mission is wavelength dependent, ranging from 9% in the blue (412 nm) to 5% in the red and near infrared (670-865 nm). The Cal/Val team has developed a methodology for computing the signal-to-noise ratio (SNR) for SeaWiFS on orbit from the diffuser time series corrected for both the varying solar incidence angles and the diffuser reflectance degradation. A sensor noise model is used to compare on-orbit SNRs computed for radiances reflected from the diffuser with prelaunch SNRs measured at typical radiances specified for the instrument. To within the uncertainties in the measurements, the SNRs for SeaWiFS have not changed over the mission. The on-orbit performance of the SeaWiFS solar diffuser should offer insight into the long-term on-orbit performance of solar diffusers on other instruments, such as the Moderate-Resolution Imaging Spectrometer [currently flying on the Earth Observing System (EOS) Terra and Aqua satellites], the Visible and Infrared Radiometer Suite [scheduled to fly on the NASA National Polar-orbiting Operational Environmental Satellite System (NPOESS) and NPOESS Preparatory Project (NPP) satellites] and the Advanced Baseline Imager [scheduled to fly on the National Oceanic and Atmospheric Administration Geostationary Environmental Operational Satellite Series R (GOES-R) satellites].

Investigation of the validity of quasilinear theory for electron Landau damping in a tokamak using a broad-band wave effect

DOE PAGES

Lee, Jungpyo; Bonoli, Paul; Wright, John

2011-01-01

The quasilinear diffusion coefficient assuming a constant magnetic field along the electron orbit is widely used to describe electron Landau damping of waves in a tokamak where the magnitude of the magnetic field varies on a flux surface. To understand the impact of violating the constant magnetic field assumption, we introduce the effect of a broad-bandwidth wave spectrum which has been used in the past to validate quasilinear theory for the fast decorrelation process between resonances. By the reevaluation of the diffusion coefficient through the level of the phase integral for the tokamak geometry with the broad-band wave effect included,more » we identify the three acceptable errors for the use of the quasilinear diffusion coefficient.« less

Optimal estimates of the diffusion coefficient of a single Brownian trajectory.

PubMed

Boyer, Denis; Dean, David S; Mejía-Monasterio, Carlos; Oshanin, Gleb

2012-03-01

Modern developments in microscopy and image processing are revolutionizing areas of physics, chemistry, and biology as nanoscale objects can be tracked with unprecedented accuracy. The goal of single-particle tracking is to determine the interaction between the particle and its environment. The price paid for having a direct visualization of a single particle is a consequent lack of statistics. Here we address the optimal way to extract diffusion constants from single trajectories for pure Brownian motion. It is shown that the maximum likelihood estimator is much more efficient than the commonly used least-squares estimate. Furthermore, we investigate the effect of disorder on the distribution of estimated diffusion constants and show that it increases the probability of observing estimates much smaller than the true (average) value.

Diffusion mechanism of non-interacting Brownian particles through a deformed substrate

NASA Astrophysics Data System (ADS)

Arfa, Lahcen; Ouahmane, Mehdi; El Arroum, Lahcen

2018-02-01

We study the diffusion mechanism of non-interacting Brownian particles through a deformed substrate. The study is done at low temperature for different values of the friction. The deformed substrate is represented by a periodic Remoissenet-Peyrard potential with deformability parameter s. In this potential, the particles (impurity, adatoms…) can diffuse. We ignore the interactions between these mobile particles consider them merely as non-interacting Brownian particles and this system is described by a Fokker-Planck equation. We solve this equation numerically using the matrix continued fraction method to calculate the dynamic structure factor S(q , ω) . From S(q , ω) some relevant correlation functions are also calculated. In particular, we determine the half-width line λ(q) of the peak of the quasi-elastic dynamic structure factor S(q , ω) and the diffusion coefficient D. Our numerical results show that the diffusion mechanism is described, depending on the structure of the potential, either by a simple jump diffusion process with jump length close to the lattice constant a or by a combination of a jump diffusion model with jump length close to lattice constant a and a liquid-like motion inside the unit cell. It shows also that, for different friction regimes and various potential shapes, the friction attenuates the diffusion mechanism. It is found that, in the high friction regime, the diffusion process is more important through a deformed substrate than through a non-deformed one.

Random diffusion and cooperation in continuous two-dimensional space.

PubMed

Antonioni, Alberto; Tomassini, Marco; Buesser, Pierre

2014-03-07

This work presents a systematic study of population games of the Prisoner's Dilemma, Hawk-Dove, and Stag Hunt types in two-dimensional Euclidean space under two-person, one-shot game-theoretic interactions, and in the presence of agent random mobility. The goal is to investigate whether cooperation can evolve and be stable when agents can move randomly in continuous space. When the agents all have the same constant velocity cooperation may evolve if the agents update their strategies imitating the most successful neighbor. If a fitness difference proportional is used instead, cooperation does not improve with respect to the static random geometric graph case. When viscosity effects set-in and agent velocity becomes a quickly decreasing function of the number of neighbors they have, one observes the formation of monomorphic stable clusters of cooperators or defectors in the Prisoner's Dilemma. However, cooperation does not spread in the population as in the constant velocity case. Copyright © 2013 Elsevier Ltd. All rights reserved.

Modulation of enzyme catalytic properties and biosensor calibration parameters with chlorides: studies with glucose oxidase.

PubMed

Kagan, Margarita; Kivirand, Kairi; Rinken, Toonika

2013-09-10

We studied the modulation of calibration parameters of biosensors, in which glucose oxidase was used for bio-recognition, in the presence of different chlorides by following the transient phase dynamics of oxygen concentration with an oxygen optrode. The mechanism of modulation was characterized with the changes of the glucose oxidase catalytic constant and oxygen diffusion constant. The modulation of two biosensor calibration parameters were studied: the maximum calculated signal change was amplified for about 20% in the presence of sodium and magnesium chlorides; the value of the kinetic parameter decreased along with the addition of salts and increased only at sodium chloride concentrations over 0.5 mM. Besides glucose bioassay, the amplification of calibration parameters was also studied in cascaded two-enzyme lactose biosensor, where the initial step of lactose bio-recognition, the β-galactosidase - catalyzed lactose hydrolysis, was additionally accelerated by magnesium ions. Copyright © 2013 Elsevier Inc. All rights reserved.

Contribution of sediment fluxes and transformations to the summer nitrogen budget of an Upper Mississippi River backwater system

USGS Publications Warehouse

James, W.F.; Richardson, W.B.; Soballe, D.M.

2008-01-01

Routing nitrate through backwaters of regulated floodplain rivers to increase retention could decrease loading to nitrogen (N)-sensitive coastal regions. Sediment core determinations of N flux were combined with inflow-outflow fluxes to develop mass balance approximations of N uptake and transformations in a flow-controlled backwater of the Upper Mississippi River (USA). Inflow was the dominant nitrate source (>95%) versus nitrification and varied as a function of source water concentration since flow was constant. Nitrate uptake length increased linearly, while uptake velocity decreased linearly, with increasing inflow concentration to 2 mg l-1, indicating limitation of N uptake by loading. N saturation at higher inflow concentration coincided with maximum uptake capacity, 40% uptake efficiency, and an uptake length 2 times greater than the length of the backwater. Nitrate diffusion and denitrification in sediment accounted for 27% of the backwater nitrate retention, indicating that assimilation by other biota or denitrification on other substrates were the dominant uptake mechanisms. Ammonium export from the backwater was driven by diffusive efflux from the sediment. Ammonium increased from near zero at the inflow to a maximum mid-lake, then declined slightly toward the outflow due to uptake during transport. Ammonium export was small compared to nitrate retention. ?? 2007 Springer Science+Business Media B.V.

Microcirculation assessment using an individualized model for diffuse reflectance spectroscopy and conventional laser Doppler flowmetry

NASA Astrophysics Data System (ADS)

Strömberg, Tomas; Karlsson, Hanna; Fredriksson, Ingemar; Nyström, Fredrik H.; Larsson, Marcus

2014-05-01

Microvascular assessment would benefit from co-registration of blood flow and hemoglobin oxygenation dynamics during stimulus response tests. We used a fiber-optic probe for simultaneous recording of white light diffuse reflectance (DRS; 475-850 nm) and laser Doppler flowmetry (LDF; 780 nm) spectra at two source-detector distances (0.4 and 1.2 mm). An inverse Monte Carlo algorithm, based on a multiparameter three-layer adaptive skin model, was used for analyzing DRS data. LDF spectra were conventionally processed for perfusion. The system was evaluated on volar forearm recordings of 33 healthy subjects during a 5-min systolic occlusion protocol. The calibration scheme and the optimal adaptive skin model fitted DRS spectra at both distances within 10%. During occlusion, perfusion decreased within 5 s while oxygenation decreased slowly (mean time constant 61 s dissociation of oxygen from hemoglobin). After occlusion release, perfusion and oxygenation increased within 3 s (inflow of oxygenized blood). The increased perfusion was due to increased blood tissue fraction and speed. The supranormal hemoglobin oxygenation indicates a blood flow in excess of metabolic demands. In conclusion, by integrating DRS and LDF in a fiber-optic probe, a powerful tool for assessment of blood flow and oxygenation in the same microvascular bed has been presented.

Microcirculation assessment using an individualized model for diffuse reflectance spectroscopy and conventional laser Doppler flowmetry.

PubMed

Strömberg, Tomas; Karlsson, Hanna; Fredriksson, Ingemar; Nyström, Fredrik H; Larsson, Marcus

2014-05-01

Microvascular assessment would benefit from co-registration of blood flow and hemoglobin oxygenation dynamics during stimulus response tests. We used a fiber-optic probe for simultaneous recording of white light diffuse reflectance (DRS; 475-850 nm) and laser Doppler flowmetry (LDF; 780 nm) spectra at two source-detector distances (0.4 and 1.2 mm). An inverse Monte Carlo algorithm, based on a multiparameter three-layer adaptive skin model, was used for analyzing DRS data. LDF spectra were conventionally processed for perfusion. The system was evaluated on volar forearm recordings of 33 healthy subjects during a 5-min systolic occlusion protocol. The calibration scheme and the optimal adaptive skin model fitted DRS spectra at both distances within 10%. During occlusion, perfusion decreased within 5 s while oxygenation decreased slowly (mean time constant 61 s; dissociation of oxygen from hemoglobin). After occlusion release, perfusion and oxygenation increased within 3 s (inflow of oxygenized blood). The increased perfusion was due to increased blood tissue fraction and speed. The supranormal hemoglobin oxygenation indicates a blood flow in excess of metabolic demands. In conclusion, by integrating DRS and LDF in a fiber-optic probe, a powerful tool for assessment of blood flow and oxygenation in the same microvascular bed has been presented.

Electrically controllable liquid crystal random lasers below the Fréedericksz transition threshold.

PubMed

Lee, Chia-Rong; Lin, Jia-De; Huang, Bo-Yuang; Lin, Shih-Hung; Mo, Ting-Shan; Huang, Shuan-Yu; Kuo, Chie-Tong; Yeh, Hui-Chen

2011-01-31

This investigation elucidates for the first time electrically controllable random lasers below the threshold voltage in dye-doped liquid crystal (DDLC) cells with and without adding an azo-dye. Experimental results show that the lasing intensities and the energy thresholds of the random lasers can be decreased and increased, respectively, by increasing the applied voltage below the Fréedericksz transition threshold. The below-threshold-electric-controllability of the random lasers is attributable to the effective decrease of the spatial fluctuation of the orientational order and thus of the dielectric tensor of LCs by increasing the electric-field-aligned order of LCs below the threshold, thereby increasing the diffusion constant and decreasing the scattering strength of the fluorescence photons in their recurrent multiple scattering. This can result in the decrease in the lasing intensity of the random lasers and the increase in their energy thresholds. Furthermore, the addition of an azo-dye in DDLC cell can induce the range of the working voltage below the threshold for the control of the random laser to reduce.

On the role of adhesion in single-file dynamics

NASA Astrophysics Data System (ADS)

Fouad, Ahmed M.; Noel, John A.

2017-08-01

For a one-dimensional interacting system of Brownian particles with hard-core interactions (a single-file model), we study the effect of adhesion on both the collective diffusion (diffusion of the entire system with respect to its center of mass) and the tracer diffusion (diffusion of the individual tagged particles). For the case with no adhesion, all properties of these particle systems that are independent of particle labeling (symmetric in all particle coordinates and velocities) are identical to those of non-interacting particles (Lebowitz and Percus, 1967). We clarify this last fact twice. First, we derive our analytical predictions that show that the probability-density functions of single-file (ρsf) and ordinary (ρord) diffusion are identical, ρsf =ρord, predicting a nonanomalous (ordinary) behavior for the collective single-file diffusion, where the average second moment with respect to the center of mass, < x(t) 2 > , is calculated from ρ for both diffusion processes. Second, for single-file diffusion, we show, both analytically and through large-scale simulations, that < x(t) 2 > grows linearly with time, confirming the nonanomalous behavior. This nonanomalous collective behavior comes in contrast to the well-known anomalous sub-diffusion behavior of the individual tagged particles (Harris, 1965). We introduce adhesion to single-file dynamics as a second inter-particle interaction rule and, interestingly, we show that adding adhesion does reduce the magnitudes of both < x(t) 2 > and the mean square displacement per particle Δx2; but the diffusion behavior remains intact independent of adhesion in both cases. Moreover, we study the dependence of both the collective diffusion constant D and the tracer diffusion constant DT on the adhesion coefficient α.

Theoretical Interpretation of the Measurement of Diffusion Parameters with Pulsed Neutron Source; INTERPRETAZIONE TEORICA DELLE MISURE DI PARAMETRI DI DIFFUSIONE COL METODO DELLE SORGENTI NEUTRONICHE PULSATE

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

Boffi, V.C.; Molinari, V.G.; Parks, D.E.

1962-05-01

Features of the pulsed neution source theory connected with the measurement of diffusion parameters are discussed. Various analytical procedures for determining the decay constant of the fully thermalized neutron flux are compared. The problem of the diffusion coefficient definition is also considered in some detail. (auth)

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations.

PubMed

Mermigkis, Panagiotis G; Tsalikis, Dimitrios G; Mavrantzas, Vlasis G

2015-10-28

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D(eff), of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D(eff) is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D(eff) as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D(eff) (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Mavrantzas, Vlasis G.

2015-10-01

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, Deff, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, Deff is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for Deff as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on Deff (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

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.

Diffusion of Chromium in Alpha Cobalt-Chromium Solid Solutions

NASA Technical Reports Server (NTRS)

Weeton, John W

1951-01-01

Diffusion of chromium in cobalt-chromium solid solutions was investigated in the range 0 to 40 atomic percent at temperatures of 1360 degrees, 1300 degrees, 1150 degrees, and 10000 degrees c. The diffusion coefficients were found to be relatively constant within the composition range covered by each specimen. The activation heat of diffusion was determined to be 63,000 calories per mole. This value agrees closely with the value of 63,400 calories per mole calculated by means of the Dushman-Langmuir equation.

Exciton-exciton annihilation in a disordered molecular system by direct and multistep Förster transfer

NASA Astrophysics Data System (ADS)

Fennel, Franziska; Lochbrunner, Stefan

2015-10-01

Exciton annihilation dynamics in a disordered organic model system is investigated by ultrafast absorption spectroscopy. We show that the temporal evolution of the exciton density can be quantitatively understood by applying Förster energy transfer theory to describe the diffusion of the excitons as well as the annihilation step itself. To this end, previous formulations of Förster theory are extended to account for the inhomogeneous distribution of the S0-S1 transition energies resulting in an effective exciton diffusion constant. Two annihilation pathways are considered, the direct transfer of an exciton between two excited molecules and diffusive motion by multiple transfer steps towards a second exciton preceding the annihilation event. One pathway can be emphasized with respect to the other by tuning the exciton diffusion constant via the chromophore concentration. The investigated system allows one to extract all relevant parameters for the description and provides in this way a proof that the annihilation dynamics can be entirely understood and modeled by Förster energy transfer.

The dynamics of oceanic fronts. I - The Gulf Stream

NASA Technical Reports Server (NTRS)

Kao, T. W.

1980-01-01

The establishment and maintenance of the mean hydrographic properties of large-scale density fronts in the upper ocean is considered. The dynamics is studied by posing an initial value problem starting with a near-surface discharge of buoyant water with a prescribed density deficit into an ambient stationary fluid of uniform density; full time dependent diffusion and Navier-Stokes equations are then used with constant eddy diffusion and viscosity coefficients, together with a constant Coriolis parameter. Scaling analysis reveals three independent scales of the problem including the radius of deformation of the inertial length, buoyancy length, and diffusive length scales. The governing equations are then suitably scaled and the resulting normalized equations are shown to depend on the Ekman number alone for problems of oceanic interest. It is concluded that the mean Gulf Stream dynamics can be interpreted in terms of a solution of the Navier-Stokes and diffusion equations, with the cross-stream circulation responsible for the maintenance of the front; this mechanism is suggested for the maintenance of the Gulf Stream dynamics.

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Goldstein, Bernard; Dresner, Joseph; Szostak, Daniel J.

1983-07-12

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant-magnitude surface-photovoltage (SPV) method. An unmodulated illumination provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV. A vibrating Kelvin method-type probe electrode couples the SPV to a measurement system. The operating optical wavelength of an adjustable monochromator to compensate for the wavelength dependent sensitivity of a photodetector is selected to measure the illumination intensity (photon flux) on the silicon. Measurements of the relative photon flux for a plurality of wavelengths are plotted against the reciprocal of the optical absorption coefficient of the material. A linear plot of the data points is extrapolated to zero intensity. The negative intercept value on the reciprocal optical coefficient axis of the extrapolated linear plot is the diffusion length of the minority carriers.

Repeated-cascade theory of strong turbulence in a magnetized plasma

NASA Technical Reports Server (NTRS)

Tchen, C. M.

1976-01-01

A two-dimensional Navier-Stokes equation of vorticity in fluid turbulence is used to model drift turbulence in a plasma with a strong constant magnetic field and a constant mean density gradient. The nonlinear eddy diffusivity is described by a time-integrated Lagrangian correlation of velocities, and the repeated-cascade method is employed to choose the rank accounting for nearest-neighbor interactions, to calculate the Lagrangian correlation, and to close the correlation hierarchy. As a result, the diffusivity becomes dependent on the plasma's induced diffusion and is represented by a memory chain that is cut off by similarity and inertial randomization. Spectral laws relating the kinetic-energy spectrum to the -5, -5/2, -3, and -11 powers of wavenumber are derived for the velocity subranges of production, approach to inertia, inertia, and dissipation, respectively. It is found that the diffusivity is proportional to some inverse power of the magnetic field, that power being 1, 2/3, 5/6, and 2, respectively, for the four velocity subranges.

The effect of acute temperature increases on the cardiorespiratory performance of resting and swimming sockeye salmon (Oncorhynchus nerka).

PubMed

Steinhausen, M F; Sandblom, E; Eliason, E J; Verhille, C; Farrell, A P

2008-12-01

The mechanism underlying the decrease in aerobic scope in fish at warm temperatures is not fully understood and is the focus of this research. Our study examined oxygen uptake and delivery in resting, swimming and recovering sockeye salmon while water temperature was acutely increased from 15 degrees C to 24 degrees C in 2 degrees C h(-1) increments. Fish swam at a constant speed during the temperature change. By simultaneously measuring oxygen consumption (M(O(2))), cardiac output (Q) and the blood oxygen status of arterial and venous blood, we were able to determine where in the oxygen cascade a limitation appeared when fish stopped sustained swimming as temperature increased. High temperature fatigue of swimming sockeye salmon was not a result of a failure of either oxygen delivery to the gills or oxygen diffusion at the gills because oxygen partial pressure (P(O(2))) and oxygen content (C(O(2))) in arterial blood did not decrease with increasing temperature, as would be predicted for such limitations. Instead, arterial oxygen delivery (Ta(O(2))) was initially hampered due to a failure to adequately increase Q with increasing temperature. Subsequently, lactate appeared in the blood and venous P(O(2)) remained constant.

Quantitative understanding of Forbush decrease drivers based on shock-only and CME-only models using global signature of February 14, 1978 event

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

Raghav, Anil; Lotekar, Ajay; Bhaskar, Ankush

We have studied the Forbush decrease (FD) event that occurred on February 14, 1978 using 43 neutron monitor observatories to understand the global signature of FD. We have studied rigidity dependence of shock amplitude and total FD amplitude. We have found almost the same power law index for both shock phase amplitude and total FD amplitude. Local time variation of shock phase amplitude and maximum depression time of FD have been investigated which indicate possible effect of shock/CME orientation. We have analyzed rigidity dependence of time constants of two phase recovery. Time constants of slow component of recovery phase showmore » rigidity dependence and imply possible effect of diffusion. Solar wind speed was observed to be well correlated with slow component of FD recovery phase. This indicates solar wind speed as possible driver of recovery phase. To investigate the contribution of interplanetary drivers, shock and CME in FD, we have used shock-only and CME-only models. We have applied these models separately to shock phase and main phase amplitudes respectively. This confirms presently accepted physical scenario that the first step of FD is due to propagating shock barrier and second step is due to flux rope of CME/magnetic cloud.« less

Flame Stability Limit and Exhaust Emissions of Low Calorific Fuel Combustion in Turbulent Diffusion Combustor for a Small-Scale Fuel Cell

NASA Astrophysics Data System (ADS)

Koseki, Hidenori

This paper describes an investigation conducted on flame stability and exhaust emissions from a turbulent diffusion combustor, fueled with low-calorific gas, for a small-scale fuel cell. It is important to maintain flame stability in the combustor, even under lean fuel conditions, and to suppress CO emission in the exhaust gas. An imitation off-gas, in which hydrogen and methane were diluted by adding nitrogen, with Wobbe indices ranging from ca. 4400-8700, corresponding to the fuel utility ratio of 90%-60%in the fuel cell, was supplied to the combustor, and the blow-off limits, CO, and NOx emissions were experimentally investigated. The results show that the blow-off excess air ratios increases with an increasing Wobbe index and with decreasing fuel input to the combustor, and that they are proportional to the hydrogen concentration in the fuel to the power of 0.5-1.0. In addition, it was found that the Damköhler numbers at blow-off limits decreased with decreasing fuel input and with increasing Wobbe indices, and that the product of (SS / V·M)A[H2][O2]0.5 was constant at blow-off limits. Furthermore, NOx emissions from the combustor were low, less than 20ppmV (O2=0%), it was also found that the apparent activation energy of NOx emission derived from Arrhenius plots was almost equal to that of prompt NO in the combustion of imitation off-gas.

Model of bidirectional reflectance distribution function for metallic materials

NASA Astrophysics Data System (ADS)

Wang, Kai; Zhu, Jing-Ping; Liu, Hong; Hou, Xun

2016-09-01

Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials.

Diffusion mechanisms in chemical vapor-deposited iridium coated on chemical vapor-deposited rhenium

NASA Technical Reports Server (NTRS)

Hamilton, J. C.; Yang, N. Y. C.; Clift, W. M.; Boehme, D. R.; Mccarty, K. F.; Franklin, J. E.

1992-01-01

Radiation-cooled rocket thruster chambers have been developed which use CVD Re coated with CVD Ir on the interior surface that is exposed to hot combustion gases. The Ir serves as an oxidation barrier which protects the structural integrity-maintaining Re at elevated temperatures. The diffusion kinetics of CVD materials at elevated temperatures is presently studied with a view to the prediction and extension of these thrusters' performance limits. Line scans for Ir and Re were fit on the basis of a diffusion model, in order to extract relevant diffusion constants; the fastest diffusion process is grain-boundary diffusion, where Re diffuses down grain boundaries in the Ir overlayer.

Concentration dependence of lipopolymer self-diffusion in supported bilayer membranes

PubMed Central

Zhang, Huai-Ying; Hill, Reghan J.

2011-01-01

Self-diffusion coefficients of poly(ethylene glycol)2k-derivatized lipids (DSPE-PEG2k-CF) in glass-supported DOPC phospholipid bilayers are ascertained from quantitative fluorescence recovery after photobleaching (FRAP). We developed a first-order reaction–diffusion model to ascertain the bleaching constant, mobile fraction and lipopolymer self-diffusion coefficient Ds at concentrations in the range c ≈ 0.5–5 mol%. In contrast to control experiments with 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-(7-nitro-2-1,3-benzoxadiazol-4-yl) (ammonium salt) (DOPE-NBD) in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), the lipopolymer self-diffusion coefficient decreases monotonically with increasing concentration, without a distinguishing mushroom-to-brush transition. Our data yield a correlation Ds = D0/(1 + αc), where D0 ≈ 3.36 µm2 s−1 and α ≈ 0.56 (with c expressed as a mole percent). Interpreting the dilute limit with the Scalettar–Abney–Owicki statistical mechanical theory for transmembrane proteins yields an effective disc radius ae ≈ 2.41 nm. On the other hand, the Bussell–Koch–Hammer theory, which includes hydrodynamic interactions, yields ae ≈ 2.92 nm. As expected, both measures are smaller than the Flory radius of the 2 kDa poly(ethylene glycol) (PEG) chains, RF ≈ 3.83 nm, and significantly larger than the nominal radius of the phospholipid heads, al ≈ 0.46 nm. The diffusion coefficient at infinite dilution D0 was interpreted using the Evans–Sackmann theory, furnishing an inter-leaflet frictional drag coefficient bs ≈ 1.33 × 108 N s m−3. Our results suggest that lipopolymer interactions are dominated by the excluded volume of the PEG-chain segments, with frictional drag dominated by the two-dimensional bilayer hydrodynamics. PMID:20504804

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.

Super-Arrhenius diffusion in an undercooled binary Lennard-Jones liquid results from a quantifiable correlation effect.

PubMed

de Souza, Vanessa K; Wales, David J

2006-02-10

On short time scales an underlying Arrhenius temperature dependence of the diffusion constant can be extracted from the fragile, super-Arrhenius diffusion of a binary Lennard-Jones mixture. This Arrhenius diffusion is related to the true super-Arrhenius behavior by a factor that depends on the average angle between steps in successive time windows. The correction factor accounts for the fact that on average, successive displacements are negatively correlated, and this effect can therefore be linked directly with the higher apparent activation energy for diffusion at low temperature.

Biodegradation of sorbed chemicals in soil

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

Scow, K.M.; Fan, S.; Johnson, C.

Rates of biodegradation of sorbed chemicals are usually lower in soil than in aqueous systems, in part because sorption reduces the availability of the chemical to microorganisms. Biodegradation, sorption, and diffusion occur simultaneously and are tightly coupled. In soil, the rate of biodegradation is a function of a chemical`s diffusion coefficient, sorption partition coefficient, the distance it must diffuse from the site of sorption to microbial populations that can degrade it, and its biodegradation rate constant. A model (DSB model) was developed that describes biodegradation of chemicals limited in the availability by sorption and diffusion. Different kinetics expressions describe biodegradationmore » depending on whether the reaction is controlled by mass transfer (diffusion and sorption) or the intrinsic biodegradation rate, and whether biodegradation begins during or after the majority of sorption has occurred. We tested the hypothesis that there is a direct relationship between how strongly a chemical is sorbed and the chemical`s biodegradation rate. In six soils with different organic carbon contents, there was no relationship between the extent or rate of biodegradation and the sorption partition coefficient for phenanthrene. Aging of phenanthrene residues in soil led to a substantial reduction in the rate of biodegradation compared to biodegradation rates of recently added phenanthrene. Considerable research has focused on identification and development of techniques for enhancing in situ biodegradation of sorbed chemicals. Development of such techniques, especially those involving inoculation with microbial strains, should consider physical mass transfer limitations and potential decreases in bioavailability over time. 4 refs., 3 figs., 1 tab.« less

Optical tracer size differences allow quantitation of active pumping rate versus Stokes-Einstein diffusion in lymphatic transport

NASA Astrophysics Data System (ADS)

DSouza, Alisha V.; Marra, Kayla; Gunn, Jason R.; Samkoe, Kimberley S.; Pogue, Brian W.

2016-10-01

Lymphatic uptake of interstitially administered agents occurs by passive convective-diffusive inflow driven by interstitial concentration and pressure, while the downstream lymphatic transport is facilitated by active propulsive contractions of lymphatic vessel walls. Near-infrared fluorescence imaging in mice was used to measure these central components of lymphatic transport for the first time, using two different-sized molecules-methylene blue (MB) and fluorescence-labeled antibody immunoglobulin G (IgG)-IRDye 680RD. This work confirms the hypothesis that lymphatic passive inflow and active propulsion rates can be separated based upon the relative differences in Stokes-Einstein diffusion coefficient. This coefficient specifically affects the passive-diffusive uptake when the interstitial volume and pressure are constant. Parameters such as mean time-to-peak signal, overall fluorescence signal intensities, and number of active peristaltic pulses, were estimated from temporal imaging data. While the mean time to attain peak signal representative of diffusion-dominated flow in the lymph vessels was 0.6±0.2 min for MB and 8±6 min for IgG, showing a size dependence, the active propulsion rates were 3.4±0.8 pulses/min and 3.3±0.5 pulses/min, respectively, appearing size independent. The propulsion rates for both dyes decreased with clearance from the interstitial injection-site, indicating intrinsic control of the smooth muscles in response to interstitial pressure. This approach to size-comparative agent flow imaging of lymphatic function can enable noninvasive characterization of diseases related to uptake and flow in lymph networks.

The nanofluidic confinement apparatus: studying confinement-dependent nanoparticle behavior and diffusion

PubMed Central

Fringes, Stefan; Holzner, Felix

2018-01-01

The behavior of nanoparticles under nanofluidic confinement depends strongly on their distance to the confining walls; however, a measurement in which the gap distance is varied is challenging. Here, we present a versatile setup for investigating the behavior of nanoparticles as a function of the gap distance, which is controlled to the nanometer. The setup is designed as an open system that operates with a small amount of dispersion of ≈20 μL, permits the use of coated and patterned samples and allows high-numerical-aperture microscopy access. Using the tool, we measure the vertical position (termed height) and the lateral diffusion of 60 nm, charged, Au nanospheres as a function of confinement between a glass surface and a polymer surface. Interferometric scattering detection provides an effective particle illumination time of less than 30 μs, which results in lateral and vertical position detection accuracy ≈10 nm for diffusing particles. We found the height of the particles to be consistently above that of the gap center, corresponding to a higher charge on the polymer substrate. In terms of diffusion, we found a strong monotonic decay of the diffusion constant with decreasing gap distance. This result cannot be explained by hydrodynamic effects, including the asymmetric vertical position of the particles in the gap. Instead we attribute it to an electroviscous effect. For strong confinement of less than 120 nm gap distance, we detect the onset of subdiffusion, which can be correlated to the motion of the particles along high-gap-distance paths. PMID:29441273

Pressure Characteristics of a Diffuser in a Ram RDE Propulsive Device

DTIC Science & Technology

2017-07-21

Continuous detonation Rotating-detonation- engine Ethylene-air Diffuser Pressure feedback Modeling and simulation Office of Naval Research 875 N. Randolph...RDE PROPULSIVE DEVICE INTRODUCTION This report focuses on the diffuser of a ram Rotating Detonation Engine (RDE) device. A ram RDE is a ramjet with...the constant pressure combustion chamber replaced with a Rotating Detonation Engine combustor to accomplish pressure gain combustion. A ram engine

Negative Ion Drift Velocity and Longitudinal Diffusion in Mixtures of Carbon Disulfide and Methane

NASA Technical Reports Server (NTRS)

Dion, Michael P.; Son, S.; Hunter, S. D.; deNolfo, G. A.

2011-01-01

Negative ion drift velocity and longitudinal diffusion has been measured for gas mixtures of carbon disulfide (CS2) and methane (CH4)' Measurements were made as a function of total pressure, CS2 partial pressure and electric field. Constant mobility and thermal-limit longitudinal diffusion is observed for all gas mixtures tested. Gas gain for some of the mixtures is also included.

The Analytical Solution of the Transient Radial Diffusion Equation with a Nonuniform Loss Term.

NASA Astrophysics Data System (ADS)

Loridan, V.; Ripoll, J. F.; De Vuyst, F.

2017-12-01

Many works have been done during the past 40 years to perform the analytical solution of the radial diffusion equation that models the transport and loss of electrons in the magnetosphere, considering a diffusion coefficient proportional to a power law in shell and a constant loss term. Here, we propose an original analytical method to address this challenge with a nonuniform loss term. The strategy is to match any L-dependent electron losses with a piecewise constant function on M subintervals, i.e., dealing with a constant lifetime on each subinterval. Applying an eigenfunction expansion method, the eigenvalue problem becomes presently a Sturm-Liouville problem with M interfaces. Assuming the continuity of both the distribution function and its first spatial derivatives, we are able to deal with a well-posed problem and to find the full analytical solution. We further show an excellent agreement between both the analytical solutions and the solutions obtained directly from numerical simulations for different loss terms of various shapes and with a diffusion coefficient DLL L6. We also give two expressions for the required number of eigenmodes N to get an accurate snapshot of the analytical solution, highlighting that N is proportional to 1/√t0, where t0 is a time of interest, and that N increases with the diffusion power. Finally, the equilibrium time, defined as the time to nearly reach the steady solution, is estimated by a closed-form expression and discussed. Applications to Earth and also Jupiter and Saturn are discussed.

Self-trapping limited exciton diffusion in a monomeric perylene crystal as revealed by femtosecond transient absorption microscopy.

PubMed

Yago, Tomoaki; Tamaki, Yoshiaki; Furube, Akihiro; Katoh, Ryuzi

2008-08-14

Self-trapping and singlet-singlet annihilation of the free excitons in a monomeric (beta) perylene crystal were studied by using femtosecond transient absorption microscopy. The free exciton generated by the photo-excitation of the beta-perylene crystal relaxed to the self-trapped exciton with a rate constant of 7 x 10(10) s(-1). The singlet-singlet annihilation of the free exciton observed under the high excitation density conditions was competed with the self-trapping of the free exciton; we estimated the annihilation rate constant for the free exciton to be 1 x 10(-8) cm(3) s(-1) from the excitation density dependence of the free exciton decay. After self-trapping of the free exciton, no annihilation was observed in the 100 ps time range, suggesting that the diffusion coefficient was reduced drastically by self-trapping. The results show that the major factor limiting the exciton diffusion in the beta-perylene crystal is a relaxation of the free exciton to the self-trapped exciton, and not the lifetime of the exciton. Though the singlet-singlet annihilation rate constants and fluorescence lifetime of the beta-perylene crystal are similar to those of the anthracene crystal, the estimated exciton diffusion length (2 nm) in the beta-perylene crystal is much smaller than that (100 nm) in the anthracene crystal as a result of the exciton self-trapping.

Diffusive gradients in thin films for predicting methylmercury bioavailability in freshwaters after photodegradation.

PubMed

Fernández-Gómez, C; Bayona, J M; Díez, S

2015-07-01

Determination of the dissolved-bioavailable fraction of methylmercury (MeHg) and its degradation pathways in freshwaters deserve attention, to further our understanding of the potential risk and toxicity of MeHg. Since the photodegradation of MeHg is the most important known abiotic process able to demethylate MeHg, this study investigated the role of sunlight on MeHg bioavailability in freshwater environments. Experiments to calculate photodegradation rate constants of MeHg in different types of freshwater in combination with experiments to distinguish the labile fraction of MeHg after being exposed to sunlight were performed. The ability of diffusive gradients in thin films based on polyacrylamide (P-DGT) to assess DGT-labile MeHg during photodegradation was successfully tested. First order photodegradation rate constants (kpd) of bioavailable MeHg determined in five different types of waters with different amount of dissolved organic matter (DOM), were in the range 0.073-0.254 h(-1), confirming previous findings that once there is DOM in solution, which would favour the photodegradation process, the kpd is mainly affected by light attenuation. Simulated sunlight seems not to alter the lability of MeHg, although photodegradation processes may decrease the concentrations of MeHg, contributing to reduce the amount of bioavailable MeHg (i.e. MeHg uptake by DGT). However, the quality of DOM, rather than the quantity, plays an important role in the bioavailability of MeHg in freshwater. Copyright © 2015 Elsevier Ltd. All rights reserved.

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.

Surface transport mechanisms in molecular glasses probed by the exposure of nano-particles

NASA Astrophysics Data System (ADS)

Ruan, Shigang; Musumeci, Daniele; Zhang, Wei; Gujral, Ankit; Ediger, M. D.; Yu, Lian

2017-05-01

For a glass-forming liquid, the mechanism by which its surface contour evolves can change from bulk viscous flow at high temperatures to surface diffusion at low temperatures. We show that this mechanistic change can be conveniently detected by the exposure of nano-particles native in the material. Despite its high chemical purity, the often-studied molecular glass indomethacin contains low-concentration particles approximately 100 nm in size and 0.3% in volume fraction. Similar particles are present in polystyrene, another often-used model. In the surface-diffusion regime, particles are gradually exposed in regions vacated by host molecules, for example, the peak of a surface grating and the depletion zone near a surface crystal. In the viscous-flow regime, particle exposure is not observed. The surface contour around an exposed particle widens over time in a self-similar manner as 3 (Bt)1/4, where B is a surface mobility constant and the same constant obtained by surface grating decay. This work suggests that in a binary system composed of slow- and fast-diffusing molecules, slow-diffusing molecules can be stranded in surface regions vacated by fast-diffusing molecules, effectively leading to phase separation.

Building 1D resonance broadened quasilinear (RBQ) code for fast ions Alfvénic relaxations

NASA Astrophysics Data System (ADS)

Gorelenkov, Nikolai; Duarte, Vinicius; Berk, Herbert

2016-10-01

The performance of the burning plasma is limited by the confinement of superalfvenic fusion products, e.g. alpha particles, which are capable of resonating with the Alfvénic eigenmodes (AEs). The effect of AEs on fast ions is evaluated using a resonance line broadened diffusion coefficient. The interaction of fast ions and AEs is captured for cases where there are either isolated or overlapping modes. A new code RBQ1D is being built which constructs diffusion coefficients based on realistic eigenfunctions that are determined by the ideal MHD code NOVA. The wave particle interaction can be reduced to one-dimensional dynamics where for the Alfvénic modes typically the particle kinetic energy is nearly constant. Hence to a good approximation the Quasi-Linear (QL) diffusion equation only contains derivatives in the angular momentum. The diffusion equation is then one dimensional that is efficiently solved simultaneously for all particles with the equation for the evolution of the wave angular momentum. The evolution of fast ion constants of motion is governed by the QL diffusion equations which are adapted to find the ion distribution function.

Diffusive sampling of methylene chloride with solid phase microextraction.

PubMed

Chen, Cheng-Yao; Hsiech, Chunming; Lin, Jia-Ming

2006-12-29

This study examined the characteristics of a solid phase microextraction (SPME) assembly as a passive sampler to determine the short-term exposure level (STEL) of methylene chloride. Two types of SPME fibers and six sampling-related factors were chosen and nested in an L(18) Taguchi's orthogonal array. Samples were thermally desorpted and analyzed by gas chromatograph equipped with an electron capture detector (GC/ECD). The use of 85-mum Carboxen/polydimethylsiloxane (Car/PDMS) fibers resulted in greater adsorbed mass, which was highly correlated with the product of concentration and sampling time (r>0.99, p<0.0001), than 85-microm polyacrylate fibers. The sampling rate (SR) of the 85-microm Carboxen/polydimethylsiloxane fibers was not significantly affected by variations in relative humidity (0-80%) and coexistent toluene (none to 100 ppm). Variance of sampling rate was predominantly attributed to the diffusive path length (86.4%) and sampling time (5.7%). With diffusive paths of 3, 10 and 15 mm, the sampling rates of 85-microm Carboxen/polydimethylsiloxane fibers for methylene chloride were 1.4 x 10(-2), 7.7 x 10(-3) and 5.1 x1 0(-3)mL min(-1), respectively. The measured sampling rates were greater than the theoretical values, and decreased with increment of sampling time until they came to constant.

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

Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Institute of Chemical Engineering and High Temperature Chemical Processes, GR 26500 Patras

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrixmore » and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.« less

Entropy as a measure of diffusion

NASA Astrophysics Data System (ADS)

Aghamohammadi, Amir; Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad

2013-10-01

The time variation of entropy, as an alternative to the variance, is proposed as a measure of the diffusion rate. It is shown that for linear and time-translationally invariant systems having a large-time limit for the density, at large times the entropy tends exponentially to a constant. For systems with no stationary density, at large times the entropy is logarithmic with a coefficient specifying the speed of the diffusion. As an example, the large-time behaviors of the entropy and the variance are compared for various types of fractional-derivative diffusions.

Removal of anionic dye Congo red from aqueous solution by raw pine and acid-treated pine cone powder as adsorbent: equilibrium, thermodynamic, kinetics, mechanism and process design.

PubMed

Dawood, Sara; Sen, Tushar Kanti

2012-04-15

Pine cone a natural, low-cost agricultural by-product in Australia has been studied for its potential application as an adsorbent in its raw and hydrochloric acid modified form. Surface study of pine cone and treated pine cone was investigated using Fourier transform infrared (FTIR) and scanning electron microscopy (SEM). The modification process leads to increases in the specific surface area and decreases mean particle sizes of acid-treated pine cone when compared to raw pine cone biomass. Batch adsorption experiments were performed to remove anionic dye Congo red from aqueous solution. It was found that the extent of Congo red adsorption by both raw pine cone biomass and acid-treated biomass increased with initial dye concentration, contact time, temperature but decreased with increasing solution pH and amount of adsorbent of the system. Overall, kinetic studies showed that the dye adsorption process followed pseudo-second-order kinetics based on pseudo-first-order and intra-particle diffusion models. The different kinetic parameters including rate constant, half-adsorption time, and diffusion coefficient were determined at different physico-chemical conditions. Equilibrium data were best represented by Freundlich isotherm model among Langmuir and Freundlich adsorption isotherm models. It was observed that the adsorption was pH dependent and the maximum adsorption of 32.65 mg/g occurred at pH of 3.55 for an initial dye concentration of 20 ppm by raw pine cone, whereas for acid-treated pine cone the maximum adsorption of 40.19 mg/g for the same experimental conditions. Freundlich constant 'n' also indicated favourable adsorption. Thermodynamic parameters such as ∆G(0), ∆H(0), and ∆S(0) were calculated. A single-stage batch absorber design for the Congo red adsorption onto pine cone biomass also presented based on the Freundlich isotherm model equation. Copyright © 2012 Elsevier Ltd. All rights reserved.

Mechanism of energy coupling to entry and exit of neutral and branched chain amino acids in membrane vesicles of Streptococcus cremoris.

PubMed

Driessen, A J; Hellingwerf, K J; Konings, W N

1987-09-15

The energetics of neutral and branched chain amino acid transport by membrane vesicles from Streptococcus cremoris have been studied with a novel model system in which beef heart mitochondrial cytochrome c oxidase functions as a proton-motive force (delta p) generating system. In the presence of reduced cytochrome c, a large delta p was generated with a maximum value at pH 6.0. Apparent H+/amino acid stoichiometries (napp) have been determined at external pH values between 5.5 and 8.0 from the steady state levels of accumulation and the delta p. For L-leucine napp (0.8) was nearly independent of the pH. For L-alanine and L-serine napp decreased from 0.9-1.0 at pH 5.5 to 0-0.2 at pH 8.0. The napp for the different amino acids decreased with increasing external amino acid concentration. At pH 6.0, first order rate constants for amino acid exit (kex) under steady state conditions for L-leucine, L-alanine, and L-serine were 1.1-1.3, 0.084, and 0.053 min-1, respectively. From the pH dependence of kex it is concluded that amino acid exit in steady state is the sum of two processes, pH-dependent carrier-mediated amino acid exit and pH-independent passive diffusion (external leak). The first order rate constant for passive diffusion increased with increasing hydrophobicity of the side chain of the amino acids. As a result of these processes the kinetic steady state attained is less than the amino acid accumulation ratio predicted by thermodynamic equilibrium. The napp determined from the steady state accumulation represents, therefore, a lower limit. It is concluded that the mechanistic stoichiometry (n) for L-leucine, L-alanine, and L-serine transport most likely equals 1.

Oxygen potentials, oxygen diffusion coefficients and defect equilibria of nonstoichiometric (U,Pu)O2±x

NASA Astrophysics Data System (ADS)

Kato, Masato; Watanabe, Masashi; Matsumoto, Taku; Hirooka, Shun; Akashi, Masatoshi

2017-04-01

Oxygen potential of (U,Pu)O2±x was evaluated based on defect chemistry using an updated experimental data set. The relationship between oxygen partial pressure and deviation x in (U,Pu)O2±x was analyzed, and equilibrium constants of defect formation were determined as functions of Pu content and temperature. Brouwer's diagrams were constructed using the determined equilibrium constants, and a relational equation to determine O/M ratio was derived as functions of O/M ratio, Pu content and temperature. In addition, relationship between oxygen potential and oxygen diffusion coefficients were described.

Scalar dissipation rates in non-conservative transport systems

PubMed Central

Engdahl, Nicholas B.; Ginn, Timothy R.; Fogg, Graham E.

2014-01-01

This work considers how the inferred mixing state of diffusive and advective-diffusive systems will vary over time when the solute masses are not constant over time. We develop a number of tools that allow the scalar dissipation rate to be used as a mixing measure in these systems without calculating local concentration gradients. The behavior of dissipation rates are investigated for single and multi-component kinetic reactions and a commonly studied equilibrium reaction. The scalar dissipation rate of a tracer experiencing first order decay can be determined exactly from the decay constant and the dissipation rate of a passive tracer, and the mixing rate of a conservative component is not the superposition of the solute specific mixing rates. We then show how the behavior of the scalar dissipation rate can be determined from a limited subset of an infinite domain. Corrections are derived for constant and time dependent limits of integration the latter is used to approximate dissipation rates in advective-diffusive systems. Several of the corrections exhibit similarities to the previous work on mixing, including non-Fickian mixing. This illustrates the importance of accounting for the effects that reaction systems or limited monitoring areas may have on the inferred mixing state. PMID:23584457

Terbutaline causes immobilization of single β2-adrenergic receptor-ligand complexes in the plasma membrane of living A549 cells as revealed by single-molecule microscopy

NASA Astrophysics Data System (ADS)

Sieben, Anne; Kaminski, Tim; Kubitscheck, Ulrich; Häberlein, Hanns

2011-02-01

G-protein-coupled receptors are important targets for various drugs. After signal transduction, regulatory processes, such as receptor desensitization and internalization, change the lateral receptor mobility. In order to study the lateral diffusion of β2-adrenergic receptors (β2AR) complexed with fluorescently labeled noradrenaline (Alexa-NA) in plasma membranes of A549 cells, trajectories of single receptor-ligand complexes were monitored using single-particle tracking. We found that a fraction of 18% of all β2ARs are constitutively immobile. About 2/3 of the β2ARs moved with a diffusion constant of D2 = 0.03+/-0.001 μm2/s and about 17% were diffusing five-fold faster (D3 = 0.15+/-0.02 μm2/s). The mobile receptors moved within restricted domains and also showed a discontinuous diffusion behavior. Analysis of the trajectory lengths revealed two different binding durations with τ1 = 77+/-1 ms and τ2 = 388+/-11 ms. Agonistic stimulation of the β2AR-Alexa-NA complexes with 1 μM terbutaline caused immobilization of almost 50% of the receptors within 35 min. Simultaneously, the mean area covered by the mobile receptors decreased significantly. Thus, we demonstrated that agonistic stimulation followed by cell regulatory processes results in a change in β2AR mobility suggesting that different receptor dynamics characterize different receptor states.

Interpreting the sub-linear Kennicutt-Schmidt relationship: the case for diffuse molecular gas

NASA Astrophysics Data System (ADS)

Shetty, Rahul; Clark, Paul C.; Klessen, Ralf S.

2014-08-01

Recent statistical analysis of two extragalactic observational surveys strongly indicate a sub-linear Kennicutt-Schmidt (KS) relationship between the star formation rate (ΣSFR) and molecular gas surface density (Σmol). Here, we consider the consequences of these results in the context of common assumptions, as well as observational support for a linear relationship between ΣSFR and the surface density of dense gas. If the CO traced gas depletion time (τ_dep^CO) is constant, and if CO only traces star-forming giant molecular clouds (GMCs), then the physical properties of each GMC must vary, such as the volume densities or star formation rates. Another possibility is that the conversion between CO luminosity and Σmol, the XCO factor, differs from cloud-to-cloud. A more straightforward explanation is that CO permeates the hierarchical interstellar medium, including the filaments and lower density regions within which GMCs are embedded. A number of independent observational results support this description, with the diffuse gas comprising at least 30 per cent of the total molecular content. The CO bright diffuse gas can explain the sub-linear KS relationship, and consequently leads to an increasing τ_dep^CO with Σmol. If ΣSFR linearly correlates with the dense gas surface density, a sub-linear KS relationship indicates that the fraction of diffuse gas fdiff grows with Σmol. In galaxies where Σmol falls towards the outer disc, this description suggests that fdiff also decreases radially.

Computation of reliable textural indices from multimodal brain MRI: suggestions based on a study of patients with diffuse intrinsic pontine glioma.

PubMed

Goya-Outi, Jessica; Orlhac, Fanny; Calmon, Raphael; Alentorn, Agusti; Nioche, Christophe; Philippe, Cathy; Puget, Stéphanie; Boddaert, Nathalie; Buvat, Irène; Grill, Jacques; Frouin, Vincent; Frouin, Frederique

2018-05-10

Few methodological studies regarding widely used textural indices robustness in MRI have been reported. In this context, this study aims to propose some rules to compute reliable textural indices from multimodal 3D brain MRI. Diagnosis and post-biopsy MR scans including T1, post-contrast T1, T2 and FLAIR images from thirty children with diffuse intrinsic pontine glioma (DIPG) were considered. The hybrid white stripe method was adapted to standardize MR intensities. Sixty textural indices were then computed for each modality in different regions of interest (ROI), including tumor and white matter (WM). Three types of intensity binning were compared [Formula: see text]: constant bin width and relative bounds; [Formula: see text] constant number of bins and relative bounds; [Formula: see text] constant number of bins and absolute bounds. The impact of the volume of the region was also tested within the WM. First, the mean Hellinger distance between patient-based intensity distributions decreased by a factor greater than 10 in WM and greater than 2.5 in gray matter after standardization. Regarding the binning strategy, the ranking of patients was highly correlated for 188/240 features when comparing [Formula: see text] with [Formula: see text], but for only 20 when comparing [Formula: see text] with [Formula: see text], and nine when comparing [Formula: see text] with [Formula: see text]. Furthermore, when using [Formula: see text] or [Formula: see text] texture indices reflected tumor heterogeneity as assessed visually by experts. Last, 41 features presented statistically significant differences between contralateral WM regions when ROI size slightly varies across patients, and none when using ROI of the same size. For regions with similar size, 224 features were significantly different between WM and tumor. Valuable information from texture indices can be biased by methodological choices. Recommendations are to standardize intensities in MR brain volumes, to use intensity binning with constant bin width, and to define regions with the same volumes to get reliable textural indices.

Communication: Memory effects and active Brownian diffusion

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

Ghosh, Pulak K.; Li, Yunyun, E-mail: yunyunli@tongji.edu.cn; Marchegiani, Giampiero

A self-propelled artificial microswimmer is often modeled as a ballistic Brownian particle moving with constant speed aligned along one of its axis, but changing direction due to random collisions with the environment. Similarly to thermal noise, its angular randomization is described as a memoryless stochastic process. Here, we speculate that finite-time correlations in the orientational dynamics can affect the swimmer’s diffusivity. To this purpose, we propose and solve two alternative models. In the first one, we simply assume that the environmental fluctuations governing the swimmer’s propulsion are exponentially correlated in time, whereas in the second one, we account for possiblemore » damped fluctuations of the propulsion velocity around the swimmer’s axis. The corresponding swimmer’s diffusion constants are predicted to get, respectively, enhanced or suppressed upon increasing the model memory time. Possible consequences of this effect on the interpretation of the experimental data are discussed.« less

Translational Diffusion Coefficient and Partition Coefficient of a Spin-Labeled Solute in Lecithin Bilayer Membranes

PubMed Central

Dix, James A.; Diamond, Jared M.; Kivelson, Daniel

1974-01-01

The translational diffusion coefficient and the partition coefficient of a spin-labeled solute, di-t-butyl nitroxide, in an aqueous suspension of dipalmitoyl lecithin vesicles have been studied by electron spin resonance spectroscopy. When the lecithin is cooled through its phase transition temperature near 41°C, some solute is “frozen out” of the bilayer, and the standard partial molar enthalpy and entropy of partition go more positive by a factor of 8 and 6, respectively. However, the apparent diffusion constant in the lecithin phase is only slightly smaller than that in water, both above and below the transition temperature. The fraction of bilayer volume within which solute is distributed may increase with temperature, contributing to the positive enthalpy of partition. Comparison of time constants suggests that there is a permeability barrier to this solute in the periphery of the bilayer. PMID:4360944

Communication: Memory effects and active Brownian diffusion

NASA Astrophysics Data System (ADS)

Ghosh, Pulak K.; Li, Yunyun; Marchegiani, Giampiero; Marchesoni, Fabio

2015-12-01

A self-propelled artificial microswimmer is often modeled as a ballistic Brownian particle moving with constant speed aligned along one of its axis, but changing direction due to random collisions with the environment. Similarly to thermal noise, its angular randomization is described as a memoryless stochastic process. Here, we speculate that finite-time correlations in the orientational dynamics can affect the swimmer's diffusivity. To this purpose, we propose and solve two alternative models. In the first one, we simply assume that the environmental fluctuations governing the swimmer's propulsion are exponentially correlated in time, whereas in the second one, we account for possible damped fluctuations of the propulsion velocity around the swimmer's axis. The corresponding swimmer's diffusion constants are predicted to get, respectively, enhanced or suppressed upon increasing the model memory time. Possible consequences of this effect on the interpretation of the experimental data are discussed.

Mathematical analysis of the Photovoltage Decay (PVD) method for minority carrier lifetime measurements

NASA Technical Reports Server (NTRS)

Vonroos, O. H.

1982-01-01

When the diffusion length of minority carriers becomes comparable with or larger than the thickness of a p-n junction solar cell, the characteristic decay of the photon-generated voltage results from a mixture of contributions with different time constants. The minority carrier recombination lifetime tau and the time constant l(2)/D, where l is essentially the thickness of the cell and D the minority carrier diffusion length, determine the signal as a function of time. It is shown that for ordinary solar cells (n(+)-p junctions), particularly when the diffusion length L of the minority carriers is larger than the cell thickness l, the excess carrier density decays according to exp (-t/tau-pi(2)Dt/4l(2)), tau being the lifetime. Therefore, tau can be readily determined by the photovoltage decay method once D and L are known.

Cloaking through cancellation of diffusive wave scattering

PubMed Central

Chen, P. Y.; Guenneau, S.; Bağcı, H.; Salama, K. N.; Alù, A.

2016-01-01

A new cloaking mechanism, which makes enclosed objects invisible to diffusive photon density waves, is proposed. First, diffusive scattering from a basic core–shell geometry, which represents the cloaked structure, is studied. The conditions of scattering cancellation in a quasi-static scattering regime are derived. These allow for tailoring the diffusivity constant of the shell enclosing the object so that the fields scattered from the shell and the object cancel each other. This means that the photon flow outside the cloak behaves as if the cloaked object were not present. Diffusive light invisibility may have potential applications in hiding hot spots in infrared thermography or tissue imaging. PMID:27616925

Effect of zone size on the convergence of exact solutions for diffusion in single phase systems with planar, cylindrical or spherical geometry

NASA Technical Reports Server (NTRS)

Unnam, J.; Tenney, D. R.

1981-01-01

Exact solutions for diffusion in single phase binary alloy systems with constant diffusion coefficient and zero-flux boundary condition have been evaluated to establish the optimum zone size of applicability. Planar, cylindrical and spherical interface geometry, and finite, singly infinite, and doubly infinite systems are treated. Two solutions are presented for each geometry, one well suited to short diffusion times, and one to long times. The effect of zone-size on the convergence of these solutions is discussed. A generalized form of the diffusion solution for doubly infinite systems is proposed.

Kinetics of Ta ions penetration into porous low-k dielectrics under bias-temperature stress

NASA Astrophysics Data System (ADS)

He, Ming; Ou, Ya; Wang, Pei-I.; Lu, Toh-Ming

2010-05-01

It is known that Ta, a popular diffusion barrier material, can itself penetrate into low-k dielectrics under bias-temperature stress. In this work, we derived a model which directly correlates the diffusivity of Ta ions to the rate of flatband voltage shift (FBS) of the Ta/methyl silsesquixane (MSQ)/Si capacitors. From our experimentally measured constant FBS rate, the Ta diffusivity and activation energy were determined. It appears that an increase in the porosity of MSQ film enhances the Ta diffusivity but does not affect the associated activation energy. This suggests the Ta ion diffusion is mainly through interconnected pore surfaces.

Cloaking through cancellation of diffusive wave scattering

NASA Astrophysics Data System (ADS)

Farhat, M.; Chen, P. Y.; Guenneau, S.; Bağc, H.; Salama, K. N.; Alù, A.

2016-08-01

A new cloaking mechanism, which makes enclosed objects invisible to diffusive photon density waves, is proposed. First, diffusive scattering from a basic core-shell geometry, which represents the cloaked structure, is studied. The conditions of scattering cancellation in a quasi-static scattering regime are derived. These allow for tailoring the diffusivity constant of the shell enclosing the object so that the fields scattered from the shell and the object cancel each other. This means that the photon flow outside the cloak behaves as if the cloaked object were not present. Diffusive light invisibility may have potential applications in hiding hot spots in infrared thermography or tissue imaging.

Nonlinear stability in reaction-diffusion systems via optimal Lyapunov functions

NASA Astrophysics Data System (ADS)

Lombardo, S.; Mulone, G.; Trovato, M.

2008-06-01

We define optimal Lyapunov functions to study nonlinear stability of constant solutions to reaction-diffusion systems. A computable and finite radius of attraction for the initial data is obtained. Applications are given to the well-known Brusselator model and a three-species model for the spatial spread of rabies among foxes.

Numerical Simulation of the Perrin-Like Experiments

ERIC Educational Resources Information Center

Mazur, Zygmunt; Grech, Dariusz

2008-01-01

A simple model of the random Brownian walk of a spherical mesoscopic particle in viscous liquids is proposed. The model can be solved analytically and simulated numerically. The analytic solution gives the known Einstein-Smoluchowski diffusion law r[superscript 2] = 2Dt, where the diffusion constant D is expressed by the mass and geometry of a…

Observational analysis of the well-correlated diffuse bands: 6196 and 6614 Å

NASA Astrophysics Data System (ADS)

Krełowski, J.; Galazutdinov, G. A.; Bondar, A.; Beletsky, Y.

2016-08-01

We confirm, using spectra from seven observatories, that the diffuse bands 6196 and 6614 are very tightly correlated. However, their strength ratio is not constant as well as profile shapes. Apparently, the two interstellar features do not react in unison to the varying physical conditions of different interstellar clouds.

Simulation of gas diffusion and sorption in nanoceramic semiconductors

NASA Astrophysics Data System (ADS)

Skouras, E. D.; Burganos, V. N.; Payatakes, A. C.

1999-05-01

Gas diffusion and sorption in nanoceramic semiconductors are studied using atomistic simulation techniques and numerical results are presented for a variety of sorbate-sorbent systems. SnO2, BaTiO3, CuO, and MgO substrates are built on the computer using lattice constants and atomic parameters that have been either measured or computed by ab initio methods. The Universal force field is employed here for the description of both intramolecular and nonbonded interactions for various gas sorbates, including CH4, CO, CO2, and O2, pure and in binary mixtures. Mean residence times are determined by molecular dynamics computations, whereas the Henry constant and the isosteric heat of adsorption are estimated by a Monte Carlo technique. The effects of surface hydroxylation on the diffusion and sorption characteristics are quantified and discussed in view of their significance in practical gas sensing applications. The importance of fast diffusion on the response time of the sensitive layer and of the sorption efficiency on the overall sensitivity as well as the potential synergy of the two phenomena are discussed.

Eddy diffusivity of quasi-neutrally-buoyant inertial particles

NASA Astrophysics Data System (ADS)

Martins Afonso, Marco; Muratore-Ginanneschi, Paolo; Gama, Sílvio M. A.; Mazzino, Andrea

2018-04-01

We investigate the large-scale transport properties of quasi-neutrally-buoyant inertial particles carried by incompressible zero-mean periodic or steady ergodic flows. We show how to compute large-scale indicators such as the inertial-particle terminal velocity and eddy diffusivity from first principles in a perturbative expansion around the limit of added-mass factor close to unity. Physically, this limit corresponds to the case where the mass density of the particles is constant and close in value to the mass density of the fluid, which is also constant. Our approach differs from the usual over-damped expansion inasmuch as we do not assume a separation of time scales between thermalization and small-scale convection effects. For a general flow in the class of incompressible zero-mean periodic velocity fields, we derive closed-form cell equations for the auxiliary quantities determining the terminal velocity and effective diffusivity. In the special case of parallel flows these equations admit explicit analytic solution. We use parallel flows to show that our approach sheds light onto the behavior of terminal velocity and effective diffusivity for Stokes numbers of the order of unity.

The dynamics of water in hydrated white bread investigated using quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Sjöström, J.; Kargl, F.; Fernandez-Alonso, F.; Swenson, J.

2007-10-01

The dynamics of water in fresh and in rehydrated white bread is studied using quasielastic neutron scattering (QENS). A diffusion constant for water in fresh bread, without temperature gradients and with the use of a non-destructive technique, is presented here for the first time. The self-diffusion constant for fresh bread is estimated to be Ds = 3.8 × 10-10 m2 s-1 and the result agrees well with previous findings for similar systems. It is also suggested that water exhibits a faster dynamics than previously reported in the literature using equilibration of a hydration-level gradient monitored by vibrational spectroscopy. The temperature dependence of the dynamics of low hydration bread is also investigated for T = 280-350 K. The average relaxation time at constant momentum transfer (Q) shows an Arrhenius behavior in the temperature range investigated.

Measurement of xenon diffusing capacity in the rat lung by hyperpolarized 129Xe MRI and dynamic spectroscopy in a single breath-hold.

PubMed

Abdeen, Nishard; Cross, Albert; Cron, Gregory; White, Steven; Rand, Thomas; Miller, David; Santyr, Giles

2006-08-01

We used the dual capability of hyperpolarized 129Xe for spectroscopy and imaging to develop new measures of xenon diffusing capacity in the rat lung that (analogously to the diffusing capacity of carbon monoxide or DLCO) are calculated as a product of total lung volume and gas transfer rate constants divided by the pressure gradient. Under conditions of known constant pressure breath-hold, the volume is measured by hyperpolarized 129Xe MRI, and the transfer rate is measured by dynamic spectroscopy. The new quantities (xenon diffusing capacity in lung parenchyma (DLXeLP)), xenon diffusing capacity in RBCs (DLXeRBC), and total lung xenon diffusing capacity (DLXe)) were measured in six normal rats and six rats with lung inflammation induced by instillation of fungal spores of Stachybotrys chartarum. DLXeLP, DLXeRBC, and DLXe were 56 +/- 10 ml/min/mmHg, 64 +/- 35 ml/min/mmHg, and 29 +/- 9 ml/min/mmHg, respectively, for normal rats, and 27 +/- 9 ml/min/mmHg, 42 +/- 27 ml/min/mmHg, and 16 +/- 7 ml/min/mmHg, respectively, for diseased rats. Lung volumes and gas transfer times for LP (TtrLP) were 16 +/- 2 ml and 22 +/- 3 ms, respectively, for normal rats and 12 +/- 2 ml and 35 +/- 8 ms, respectively, for diseased rats. Xenon diffusing capacities may be useful for measuring changes in gas exchange associated with inflammation and other lung diseases. Copyright 2006 Wiley-Liss, Inc.

Effects of off-resonance spins on the performance of the modulated gradient spin echo sequence.

PubMed

Serša, Igor; Bajd, Franci; Mohorič, Aleš

2016-09-01

Translational molecular dynamics in various materials can also be studied by diffusion spectra. These can be measured by a constant gradient variant of the modulated gradient spin echo (MGSE) sequence which is composed of a CPMG RF pulse train superimposed to a constant magnetic field gradient. The application of the RF train makes the effective gradient oscillating thus enabling measurements of diffusion spectra in a wide range of frequencies. However, seemingly straightforward implementation of the MGSE sequence proved to be complicated and can give overestimated results for diffusion if not interpreted correctly. In this study, unrestricted diffusion in water and other characteristic materials was analyzed by the MGSE sequence in the frequency range 50-3000Hz using a 6T/m diffusion probe. First, it was shown that the MGSE echo train acquired from the entire sample decays faster than the train acquired only from a narrow band at zero frequency of the sample. Then, it was shown that the decay rate is dependent on the band's off-resonance characterized by the ratio Δω0/ω1 and that with higher off-resonances the decay is faster. The faster decay therefore corresponds to a higher diffusion coefficient if the diffusion is calculated using standard Stejskal-Tanner formula. The result can be explained by complex coherence pathways contributing to the MGSE echo signals when |Δω0|/ω1>0. In a magnetic field gradient, all the pathways are more diffusion attenuated than the direct coherence pathway and therefore decay faster, which leads to an overestimation of the diffusion coefficient. A solution to this problem was found in an efficient off-resonance signal reduction by using only zero frequency filtered MGSE echo train signals. Copyright © 2016 Elsevier Inc. All rights reserved.

Wax-based sustained release matrix pellets prepared by a novel freeze pelletization technique II. In vitro drug release studies and release mechanisms.

PubMed

Cheboyina, Sreekhar; Wyandt, Christy M

2008-07-09

A novel freeze pelletization technique was evaluated for the preparation of wax-based sustained release matrix pellets. Pellets containing water-soluble drugs were successfully prepared using a variety of waxes. The drug release significantly depended on the wax type used and the aqueous drug solubility. The drug release decreased as the hydrophobicity of wax increased and the drug release increased as the aqueous drug solubility increased. In glyceryl monostearate (GMS) pellets, drug release rate decreased as the loading of theophylline increased. On the contrary, the release rate increased as the drug loading of diltiazem HCl increased in Precirol pellets. Theophylline at low drug loads existed in a dissolved state in GMS pellets and the release followed desorption kinetics. At higher loads, theophylline existed in a crystalline state and the release followed dissolution-controlled constant release for all the waxes studied. However, with the addition of increasing amounts of Brij 76, theophylline release rate increased and the release mechanism shifted to diffusion-controlled square root time kinetics. But the release of diltiazem HCl from Precirol pellets at all drug loads, followed diffusion-controlled square root time kinetics. Therefore, pellets capable of providing a variety of release profiles for different drugs can be prepared using this freeze pelletization technique by suitably modifying the pellet forming matrix compositions.

Adsorption of Cd (II) on Modified Granular Activated Carbons: Isotherm and Column Study.

PubMed

Rodríguez-Estupiñán, Paola; Erto, Alessandro; Giraldo, Liliana; Moreno-Piraján, Juan Carlos

2017-12-20

In this work, equilibrium and dynamic adsorption tests of cadmium Cd (II) on activated carbons derived from different oxidation treatments (with either HNO₃, H₂O₂, or NaOCl, corresponding to GACoxN, GACoxP, and GACoxCl samples) are presented. The oxidation treatments determined an increase in the surface functional groups (mainly the acidic ones) and a decrease in the pH PZC (except for the GACoxCl sample). A slight alteration of the textural parameters was also observed, which was more significant for the GACoxCl sample, in terms of a decrease of both Brunauer-Emmett-Teller ( BET ) surface area and micropore volume. Adsorption isotherms were determined for all the adsorbents and a significant increase in the adsorption performances of the oxidized samples with respect to the parent material was observed. The performances ranking was GACoxCl > GACoxP > GACoxN > GAC, likely due to the chemical surface properties of the adsorbents. Dynamic tests in a fixed bed column were carried out in terms of breakthrough curves at constant Cd inlet concentration and flow rate. GACoxCl and GACoxN showed a significantly higher value of the breakpoint time, likely due to the higher adsorption capacity. Finally, the dynamic tests were analyzed in light of a kinetic model. In the adopted experimental conditions, the results showed that mass transfer is controlled by internal pore diffusion, in which surface diffusion plays a major role.

Web interface for Brownian dynamics simulation of ion transport and its applications to beta-barrel pores.

PubMed

Lee, Kyu Il; Jo, Sunhwan; Rui, Huan; Egwolf, Bernhard; Roux, Benoît; Pastor, Richard W; Im, Wonpil

2012-01-30

Brownian dynamics (BD) based on accurate potential of mean force is an efficient and accurate method for simulating ion transport through wide ion channels. Here, a web-based graphical user interface (GUI) is presented for carrying out grand canonical Monte Carlo (GCMC) BD simulations of channel proteins: http://www.charmm-gui.org/input/gcmcbd. The webserver is designed to help users avoid most of the technical difficulties and issues encountered in setting up and simulating complex pore systems. GCMC/BD simulation results for three proteins, the voltage dependent anion channel (VDAC), α-Hemolysin (α-HL), and the protective antigen pore of the anthrax toxin (PA), are presented to illustrate the system setup, input preparation, and typical output (conductance, ion density profile, ion selectivity, and ion asymmetry). Two models for the input diffusion constants for potassium and chloride ions in the pore are compared: scaling of the bulk diffusion constants by 0.5, as deduced from previous all-atom molecular dynamics simulations of VDAC, and a hydrodynamics based model (HD) of diffusion through a tube. The HD model yields excellent agreement with experimental conductances for VDAC and α-HL, while scaling bulk diffusion constants by 0.5 leads to underestimates of 10-20%. For PA, simulated ion conduction values overestimate experimental values by a factor of 1.5-7 (depending on His protonation state and the transmembrane potential), implying that the currently available computational model of this protein requires further structural refinement. Copyright © 2011 Wiley Periodicals, Inc.

Web Interface for Brownian Dynamics Simulation of Ion Transport and Its Applications to Beta-Barrel Pores

PubMed Central

Lee, Kyu Il; Jo, Sunhwan; Rui, Huan; Egwolf, Bernhard; Roux, Benoît; Pastor, Richard W.; Im, Wonpil

2011-01-01

Brownian dynamics (BD) in a suitably constructed potential of mean force is an efficient and accurate method for simulating ion transport through wide ion channels. Here, a web-based graphical user interface (GUI) is presented for grand canonical Monte Carlo (GCMC) BD simulations of channel proteins: http://www.charmm-gui.org/input/gcmcbd. The webserver is designed to help users avoid most of the technical difficulties and issues encountered in setting up and simulating complex pore systems. GCMC/BD simulation results for three proteins, the voltage dependent anion channel (VDAC), α-Hemolysin, and the protective antigen pore of the anthrax toxin (PA), are presented to illustrate system setup, input preparation, and typical output (conductance, ion density profile, ion selectivity, and ion asymmetry). Two models for the input diffusion constants for potassium and chloride ions in the pore are compared: scaling of the bulk diffusion constants by 0.5, as deduced from previous all-atom molecular dynamics simulations of VDAC; and a hydrodynamics based model (HD) of diffusion through a tube. The HD model yields excellent agreement with experimental conductances for VDAC and α-Hemolysin, while scaling bulk diffusion constants by 0.5 leads to underestimates of 10–20%. For PA, simulated ion conduction values overestimate experimental values by a factor of 1.5 to 7 (depending on His protonation state and the transmembrane potential), implying that the currently available computational model of this protein requires further structural refinement. PMID:22102176

Porosity and Mineralogy Control on the Thermal Properties of Sediments in Off-Shimokita Deep-Water Coal Bed Basin

NASA Astrophysics Data System (ADS)

Tanikawa, W.; Tadai, O.; Morita, S.; Lin, W.; Yamada, Y.; Sanada, Y.; Moe, K.; Kubo, Y.; Inagaki, F.

2014-12-01

Heat transport properties such as thermal conductivity, heat capacity, and thermal diffusivity are significant parameters that influence on geothermal process in sedimentary basins at depth. We measured the thermal properties of sediment core samples at off-Shimokita basin obtained from the IODP Expedition 337 and Expedition CK06-06 in D/V Chikyu shakedown cruise. Overall, thermal conductivity and thermal diffusivity increased with depth and heat capacity decreased with depth, although the data was highly scattered at the depth of approximately 2000 meters below sea floor, where coal-layers were formed. The increase of thermal conductivity is mainly explained by the porosity reduction of sediment by the consolidation during sedimentation. The highly variation of the thermal conductivity at the same core section is probably caused by the various lithological rocks formed at the same section. Coal shows the lowest thermal conductivity of 0.4 Wm-1K-1, and the calcite cemented sandstone/siltstone shows highest conductivity around 3 Wm-1K-1. The thermal diffusivity and heat capacity are influenced by the porosity and lithological contrast as well. The relationship between thermal conductivity and porosity in this site is well explained by the mixed-law model of Maxwell or geometric mean. One dimensional temperature-depth profile at Site C0020 in Expedition 337 estimated from measured physical properties and radiative heat production data shows regression of thermal gradient with depth. Surface heat flow value was evaluated as 29~30 mWm-2, and the value is consistent with the heat flow data near this site. Our results suggest that increase of thermal conductivity with depth significantly controls on temperature profile at depth of basin. If we assume constant thermal conductivity or constant geothermal gradient, we might overestimate temperature at depth, which might cause big error to predict the heat transport or hydrocarbon formation in deepwater sedimentary basins.

Study of rare encounters in a membrane using quenching of cascade reaction between triplet and photochrome probes with nitroxide radicals.

PubMed

Medvedeva, Nataly; Papper, Vladislav; Likhtenshtein, Gertz I

2005-09-21

Measurements of active encounters between molecules in native membranes containing ingredients, including proteins, are of prime importance. To estimate rare encounters in a high range of rate constants (rate coefficients) and distances between interacting molecules in membranes, a cascade of photochemical reactions for molecules diffusing in multilamellar liposomes was investigated. The sensitised cascade triplet cis-trans photoisomerisation of the excited stilbene involves the use of a triplet sensitiser (Erythrosin B), a photochrome stilbene-derivative probe (4-dimethylamino-4'-aminostilbene) exhibiting the phenomenon of trans-cis photoisomerisation, and nitroxide radicals (5-doxyl stearic acid) to quench the excited triplet state of the sensitiser. Measurement of the phosphorescence lifetime of Erythrosin B and the fluorescence enhancement of the stilbene-derivative photochrome probe, at various concentrations of the nitroxide probe, made it possible to calculate the quenching rate constant k(q)= 1.1 x 10(15) cm2 M(-1) s(-1) and the rate constant of the triplet-triplet energy transfer between the sensitiser and stilbene probe k(T)= 1.0 x 10(12) cm2 M(-1) s(-1). These values, together with the data on diffusion rate constant, obtained by methods utilising various theoretical characteristic times of about seven orders of magnitude and the experimental rate constants of about five orders of magnitude, were found to be in good agreement with the advanced theory of diffusion-controlled reactions in two dimensions. Because the characteristic time of the proposed cascade method is relatively large (0.1 s), it is possible to follow rare collisions between molecules and free radicals in model and biological membranes with a very sensitive fluorescence spectroscopy technique, using a relatively low concentration of probes.

Irrigation model of bleached Kraft mill wastewater through volcanic soil as a pollutants attenuation process.

PubMed

Navia, R; Inostroza, X; Diez, M C; Lorber, K E

2006-05-01

An irrigation process through volcanic soil columns was evaluated for bleached Kraft mill effluent pollutants retention. The system was designed to remove color and phenolic compounds and a simple kinetic model for determining the global mass transfer coefficient and the adsorption rate constant was used. The results clearly indicate that the global mass transfer coefficient values (K(c)a) and the adsorption rate constants are higher for the irrigation processes onto acidified soil. This means that the pretreatment of washing the volcanic soil with an acid solution has a positive effect on the adsorption rate for both pollutant groups. The enhanced adsorption capacity is partially explained by the activation of the metal oxides present in the soil matrix during the acid washing process. Increasing the flow rate from 1.5 to 2.5 ml/min yielded higher (K(c)a) values and adsorption rate constants for both pollutant groups. For instance, regarding color adsorption onto acidified soil, there is an increment of 43% in the (K(c)a) value for the experiment with a flow rate of 2.5 ml/min. Increasing the porosity of the column from 0.55 to 0.59, yielded a decrease in the (K(c)a) values for color and phenolic compounds adsorption processes. Onto natural soil for example, these decreases reached 21% and 24%, respectively. Therefore, the (K(c)a) value is dependent on both the liquid-phase velocity (external resistance) and the soil fraction in the column (internal resistance); making forced convection and diffusion to be the main transport mechanisms involved in the adsorption process. Analyzing the adsorption rate constants (K(c)a)/m, phenolic compounds and color adsorption rates onto acidified soil of 2.25 x 10(-6) and 2.62 x 10(-6) l/mg min were achieved for experiment 1. These adsorption rates are comparable with other adsorption systems and adsorbent materials.

Lattice Boltzmann model for numerical relativity.

PubMed

Ilseven, E; Mendoza, M

2016-02-01

In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.

Diffusion-weighted magnetic resonance imaging reveals the effects of different cooling temperatures on the diffusion of water molecules and perfusion within human skeletal muscle.

PubMed

Yanagisawa, O; Fukubayashi, T

2010-11-01

To evaluate the effect of local cooling on the diffusion of water molecules and perfusion within muscle at different cooling temperatures. Magnetic resonance diffusion-weighted (DW) images of the leg (seven males) were obtained before and after 30 min cooling (0, 10, and 20°C), and after a 30 min recovery period. Two types of apparent diffusion coefficient (ADC; ADC1, reflecting both water diffusion and perfusion within muscle, and ADC2, approximating the true water diffusion coefficient) of the ankle dorsiflexors were calculated from DW images. T2-weighted images were also obtained to calculate T2 values of the ankle dorsiflexors. The skin temperature was measured before, during, and after cooling. Both ADC values significantly decreased after cooling under all cooling conditions; the rate of decrease depended on the cooling temperature used (ADC1: -36% at 0°C, -27.8% at 10°C, and -22.6% at 20°C; ADC2: -26% at 0°C, -21.1% at 10°C, and -14.6% at 20°C). These significant decreases were maintained during the recovery period. Conversely, the T2 value showed no significant changes. Under all cooling conditions, skin temperature significantly decreased during cooling; the rate of decrease depended on the cooling temperature used (-74.8% at 0°C, -51.1% at 10°C, and -26.8% at 20°C). Decreased skin temperatures were not restored to pre-cooling values during the recovery period under any cooling conditions. Local cooling decreased the water diffusion and perfusion within muscle with decreased skin temperature; the rates of decrease depended on the cooling temperature used. These decreases were maintained for 30 min after cooling. Copyright © 2010 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

Time series analysis of particle tracking data for molecular motion on the cell membrane.

PubMed

Ying, Wenxia; Huerta, Gabriel; Steinberg, Stanly; Zúñiga, Martha

2009-11-01

Biophysicists use single particle tracking (SPT) methods to probe the dynamic behavior of individual proteins and lipids in cell membranes. The mean squared displacement (MSD) has proven to be a powerful tool for analyzing the data and drawing conclusions about membrane organization, including features like lipid rafts, protein islands, and confinement zones defined by cytoskeletal barriers. Here, we implement time series analysis as a new analytic tool to analyze further the motion of membrane proteins. The experimental data track the motion of 40 nm gold particles bound to Class I major histocompatibility complex (MHCI) molecules on the membranes of mouse hepatoma cells. Our first novel result is that the tracks are significantly autocorrelated. Because of this, we developed linear autoregressive models to elucidate the autocorrelations. Estimates of the signal to noise ratio for the models show that the autocorrelated part of the motion is significant. Next, we fit the probability distributions of jump sizes with four different models. The first model is a general Weibull distribution that shows that the motion is characterized by an excess of short jumps as compared to a normal random walk. We also fit the data with a chi distribution which provides a natural estimate of the dimension d of the space in which a random walk is occurring. For the biological data, the estimates satisfy 1 < d < 2, implying that particle motion is not confined to a line, but also does not occur freely in the plane. The dimension gives a quantitative estimate of the amount of nanometer scale obstruction met by a diffusing molecule. We introduce a new distribution and use the generalized extreme value distribution to show that the biological data also have an excess of long jumps as compared to normal diffusion. These fits provide novel estimates of the microscopic diffusion constant. Previous MSD analyses of SPT data have provided evidence for nanometer-scale confinement zones that restrict lateral diffusion, supporting the notion that plasma membrane organization is highly structured. Our demonstration that membrane protein motion is autocorrelated and is characterized by an excess of both short and long jumps reinforces the concept that the membrane environment is heterogeneous and dynamic. Autocorrelation analysis and modeling of the jump distributions are powerful new techniques for the analysis of SPT data and the development of more refined models of membrane organization. The time series analysis also provides several methods of estimating the diffusion constant in addition to the constant provided by the mean squared displacement. The mean squared displacement for most of the biological data shows a power law behavior rather the linear behavior of Brownian motion. In this case, we introduce the notion of an instantaneous diffusion constant. All of the diffusion constants show a strong consistency for most of the biological data.

Cosmic Ray Diffusion Tensor throughout the Heliosphere on the basis of Nearly Incompressible Magnetohydrodynamic Turbulence Model

NASA Astrophysics Data System (ADS)

Zhao, L.; Zank, G. P.; Adhikari, L.

2017-12-01

The radial and rigidity dependence of cosmic ray (CR) diffusion tensor is investigated on the basis of the recently developed 2D and slab turbulence transport model using nearly incompressible (NI) theory (Zank et al. 2017; Adhikari et al. 2017). We use the energy in forward propagating modes from 0.29 to 1 AU and in backward propagating modes from 1 to 75 AU. We employ the quasi-linear theory (QLT) and nonlinear guiding center (NLGC) theory, respectively, to determine the parallel and perpendicular elements of CR diffusion tensor. We also present the effect of both weak and moderately strong turbulence on the drift element of CR diffusion tensor. We find that (1) from 0.29 to 1 AU the radial mean free path (mfp) is dominated by the parallel component, both increase slowly after 0.4 AU; (2) from 1 to 75 AU the radial mfp starts with a rapid increase and then decreases after a peak at about 3.5 AU, mainly caused by pick-up ion sources of turbulence model; (3) after 20 AU the perpendicular mfp is nearly constant and begin to dominate the radial mfp; (4) the rigidity dependence of the parallel mfp is proportional to at 1 AU from 0.1 to 10 GV and the perpendicular mfp is weakly influenced by the rigidity; (5) turbulence does more than suppress the traditional drift element but introduces a new component normal to the magnetic field. This study shows that a proper two-component turbulence model is necessary to produce the complexity of diffusion coefficient for CR modulation throughout the heliosphere.

Probe diffusion of labeled polymers inside polyacrylic acid solutions: A polyelectrolyte effect

NASA Astrophysics Data System (ADS)

Mishra, Banani; Mithra, K.; Khandai, Santripti; Jena, Sidhartha S.

2018-05-01

Probe diffusion of fluorescently labeled Dextran 40 inside polyelectrolyte solution of polyacrylic acid (PAA) was investigated using Fluorescence Recovery After Photobleaching technique. The crowding and interaction effects on probe diffusion were controlled by tuning background polymer and added external electrolyte concentration. For all the salt concentration, an overall decrease in diffusion coefficient is observed with rise in polymer concentration. The diffusion coefficient decreases with decrease in salt concentration whereas the solution viscosity increases, indicating a competition between viscous drag and electrostatic interaction. A large positive deviation from the ideal Stokes-Einstein relation is observed for high polymer and low salt concentration, which reduces markedly with addition of salt confirming polyelectrolyte effects, plays a major role in deciding the probe diffusion.

Global solutions to a class of multi-species reaction-diffusion systems with cross-diffusions arising in population dynamics

NASA Astrophysics Data System (ADS)

Wen, Zijuan; Fu, Shengmao

2009-08-01

In this paper, an n-species strongly coupled cooperating diffusive system is considered in a bounded smooth domain, subject to homogeneous Neumann boundary conditions. Employing the method of energy estimates, we obtain some conditions on the diffusion matrix and inter-specific cooperatives to ensure the global existence and uniform boundedness of a nonnegative solution. The globally asymptotical stability of the constant positive steady state is also discussed. As a consequence, all the results hold true for multi-species Lotka-Volterra type competition model and prey-predator model.

Kramers turnover: From energy diffusion to spatial diffusion using metadynamics

PubMed Central

Tiwary, Pratyush; Berne, B. J.

2016-01-01

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength using the recently proposed infrequent metadynamics approach [P. Tiwary and M. Parrinello, Phys. Rev. Lett. 111, 230602 (2013)]. We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime. PMID:27059558

Choice of reference measurements affects quantification of long diffusion time behaviour using stimulated echoes.

PubMed

Kleinnijenhuis, Michiel; Mollink, Jeroen; Lam, Wilfred W; Kinchesh, Paul; Khrapitchev, Alexandre A; Smart, Sean C; Jbabdi, Saad; Miller, Karla L

2018-02-01

To demonstrate how reference data affect the quantification of the apparent diffusion coefficient (ADC) in long diffusion time measurements with diffusion-weighted stimulated echo acquisition mode (DW-STEAM) measurements, and to present a modification to avoid contribution from crusher gradients in DW-STEAM. For DW-STEAM, reference measurements at long diffusion times have significant b 0 value, because b = 0 cannot be achieved in practice as a result of the need for signal spoiling. Two strategies for acquiring reference data over a range of diffusion times were considered: constant diffusion weighting (fixed-b 0 ) and constant gradient area (fixed-q 0 ). Fixed-b 0 and fixed-q 0 were compared using signal calculations for systems with one and two diffusion coefficients, and experimentally using data from postmortem human corpus callosum samples. Calculations of biexponential diffusion decay show that the ADC is underestimated for reference images with b > 0, which can induce an apparent time-dependence for fixed-q 0 . Restricted systems were also found to be affected. Experimentally, the exaggeration of the diffusion time-dependent effect under fixed-q 0 versus fixed-b 0 was in a range predicted theoretically, accounting for 62% (longitudinal) and 35% (radial) of the time dependence observed in white matter. Variation in the b-value of reference measurements in DW-STEAM can induce artificial diffusion time dependence in ADC, even in the absence of restriction. Magn Reson Med 79:952-959, 2018. © 2017 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. © 2017 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.

Consume, Modify, Share (CMS): The Interplay between Individual Decisions and Structural Network Properties in the Diffusion of Information

PubMed Central

Koren, Hila; Kaminer, Ido

2016-01-01

Widely used information diffusion models such as Independent Cascade Model, Susceptible Infected Recovered (SIR) and others fail to acknowledge that information is constantly subject to modification. Some aspects of information diffusion are best explained by network structural characteristics while in some cases strong influence comes from individual decisions. We introduce reinvention, the ability to modify information, as an individual level decision that affects the diffusion process as a whole. Based on a combination of constructs from the Diffusion of Innovations and the Critical Mass Theories, the present study advances the CMS (consume, modify, share) model which accounts for the interplay between network structure and human behavior and interactions. The model's building blocks include processes leading up to and following the formation of a critical mass of information adopters and disseminators. We examine the formation of an inflection point, information reach, sustainability of the diffusion process and collective value creation. The CMS model is tested on two directed networks and one undirected network, assuming weak or strong ties and applying constant and relative modification schemes. While all three networks are designed for disseminating new knowledge they differ in structural properties. Our findings suggest that modification enhances the diffusion of information in networks that support undirected connections and carries the biggest effect when information is shared via weak ties. Rogers' diffusion model and traditional information contagion models are fine tuned. Our results show that modifications not only contribute to a sustainable diffusion process, but also aid information in reaching remote areas of the network. The results point to the importance of cultivating weak ties, allowing reciprocal interaction among nodes and supporting the modification of information in promoting diffusion processes. These results have theoretical and practical implications for designing networks aimed at accelerating the creation and diffusion of information. PMID:27798636

Consume, Modify, Share (CMS): The Interplay between Individual Decisions and Structural Network Properties in the Diffusion of Information.

PubMed

Koren, Hila; Kaminer, Ido; Raban, Daphne Ruth

2016-01-01

Widely used information diffusion models such as Independent Cascade Model, Susceptible Infected Recovered (SIR) and others fail to acknowledge that information is constantly subject to modification. Some aspects of information diffusion are best explained by network structural characteristics while in some cases strong influence comes from individual decisions. We introduce reinvention, the ability to modify information, as an individual level decision that affects the diffusion process as a whole. Based on a combination of constructs from the Diffusion of Innovations and the Critical Mass Theories, the present study advances the CMS (consume, modify, share) model which accounts for the interplay between network structure and human behavior and interactions. The model's building blocks include processes leading up to and following the formation of a critical mass of information adopters and disseminators. We examine the formation of an inflection point, information reach, sustainability of the diffusion process and collective value creation. The CMS model is tested on two directed networks and one undirected network, assuming weak or strong ties and applying constant and relative modification schemes. While all three networks are designed for disseminating new knowledge they differ in structural properties. Our findings suggest that modification enhances the diffusion of information in networks that support undirected connections and carries the biggest effect when information is shared via weak ties. Rogers' diffusion model and traditional information contagion models are fine tuned. Our results show that modifications not only contribute to a sustainable diffusion process, but also aid information in reaching remote areas of the network. The results point to the importance of cultivating weak ties, allowing reciprocal interaction among nodes and supporting the modification of information in promoting diffusion processes. These results have theoretical and practical implications for designing networks aimed at accelerating the creation and diffusion of information.

Polymer diffusion in the interphase between surface and solution.

PubMed

Weger, Lukas; Weidmann, Monika; Ali, Wael; Hildebrandt, Marcus; Gutmann, Jochen Stefan; Hoffmann-Jacobsen, Kerstin

2018-05-22

Total internal reflection fluorescence correlation spectroscopy (TIR-FCS) is applied to study the self-diffusion of polyethylene glycol solutions in the presence of weakly attractive interfaces. Glass coverslips modified with aminopropyl- and propyl-terminated silanes are used to study the influence of solid surfaces on polymer diffusion. A model of three phases of polymer diffusion allows to describe the experimental fluorescence autocorrelation functions. Besides the two-dimensional diffusion of adsorbed polymer on the substrate and three-dimensional free diffusion in bulk solution, a third diffusion time scale is observed with intermediate diffusion times. This retarded three-dimensional diffusion in solution is assigned to long range effects of solid surfaces on diffusional dynamics of polymers. The respective diffusion constants show Rouse scaling (D~N -1 ) indicating a screening of hydrodynamic interactions by the presence of the surface. Hence, the presented TIR-FCS method proves to be a valuable tool to investigate the effect of surfaces on polymer diffusion beyond the first adsorbed polymer layer on the 100 nm length scale.

The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

PubMed Central

Rabani, Eran; Reichman, David R.; Krilov, Goran; Berne, Bruce J.

2002-01-01

We present a method based on augmenting an exact relation between a frequency-dependent diffusion constant and the imaginary time velocity autocorrelation function, combined with the maximum entropy numerical analytic continuation approach to study transport properties in quantum liquids. The method is applied to the case of liquid para-hydrogen at two thermodynamic state points: a liquid near the triple point and a high-temperature liquid. Good agreement for the self-diffusion constant and for the real-time velocity autocorrelation function is obtained in comparison to experimental measurements and other theoretical predictions. Improvement of the methodology and future applications are discussed. PMID:11830656

Sharp rates of decay of solutions to the nonlinear fast diffusion equation via functional inequalities

PubMed Central

Vázquez, J. L.

2010-01-01

The goal of this paper is to state the optimal decay rate for solutions of the nonlinear fast diffusion equation and, in self-similar variables, the optimal convergence rates to Barenblatt self-similar profiles and their generalizations. It relies on the identification of the optimal constants in some related Hardy–Poincaré inequalities and concludes a long series of papers devoted to generalized entropies, functional inequalities, and rates for nonlinear diffusion equations. PMID:20823259

Spectral Definition of the Characteristic Times for Anomalous Diffusion in a Potential

NASA Astrophysics Data System (ADS)

Kalmykov, Yuri P.; Coffey, William T.; Titov, Serguey V.

Characteristic times of the noninertial fractional diffusion of a particle in a potential are defined in terms of three time constants, viz., the integral, effective, and longest relaxation times. These times are described using the eigenvalues of the corresponding Fokker-Planck operator for the normal diffusion. Knowledge of them is sufficient to accurately predict the anomalous relaxation behavior for all time scales of interest. As a particular example, we consider the subdiffusion of a planar rotor in a double-well potential.

Simulations of singlet exciton diffusion in organic semiconductors: a review

DOE PAGES

Bjorgaard, Josiah A.; Kose, Muhammet Erkan

2014-12-22

Our review describes the various aspects of simulation strategies for exciton diffusion in condensed phase thin films of organic semiconductors. Several methods for calculating energy transfer rate constants are discussed along with procedures for how to account for energetic disorder. Exciton diffusion can be modelled by using kinetic Monte-Carlo methods or master equations. Recent literature on simulation efforts for estimating exciton diffusion lengths of various conjugated polymers and small molecules are introduced. Moreover, these studies are discussed in the context of the effects of morphology on exciton diffusion and the necessity of accurate treatment of disorder for comparison of simulationmore » results with those of experiment.« less

Near-critical fluid boiling: overheating and wetting films.

PubMed

Hegseth, J; Oprisan, A; Garrabos, Y; Lecoutre-Chabot, C; Nikolayev, V S; Beysens, D

2008-08-01

The heating of coexisting gas and liquid phases of pure fluid through its critical point makes the fluid extremely compressible, expandable, slows the diffusive transport, and decreases the contact angle to zero (perfect wetting by the liquid phase). We have performed experiments on near-critical fluids in a variable volume cell in the weightlessness of an orbiting space vehicle, to suppress buoyancy-driven flows and gravitational constraints on the liquid-gas interface. The high compressibility, high thermal expansion, and low thermal diffusivity lead to a pronounced adiabatic heating called the piston effect. We have directly visualized the near-critical fluid's boundary layer response to a volume quench when the external temperature is held constant. We have found that when the system's temperature T is increased at a constant rate past the critical temperature T(c), the interior of the fluid gains a higher temperature than the hot wall (overheating). This extends previous results in temperature quenching experiments in a similarly prepared system when the gas is clearly isolated from the wall. Large elliptical wetting film distortions are also seen during these ramps. By ray tracing through the elliptically shaped wetting film, we find very thick wetting film on the walls. This wetting film is at least one order of magnitude thicker than films that form in the Earth's gravity. The thick wetting film isolates the gas bubble from the wall allowing gas overheating to occur due to the difference in the piston effect response between gas and liquid. Remarkably, this overheating continues and actually increases when the fluid is ramped into the single-phase supercritical phase.

Enhanced enstrophy generation for turbulent convection in low-Prandtl-number fluids

DOE PAGES

Schumacher, Jörg; Götzfried, Paul; Scheel, Janet D.

2015-07-20

Turbulent convection is often present in liquids with a kinematic viscosity much smaller than the diffusivity of the temperature. Here we reveal why these convection flows obey a much stronger level of fluid turbulence than those in which kinematic viscosity and thermal diffusivity are the same; i.e., the Prandtl number Pr is unity. We compare turbulent convection in air at Pr = 0.7 and in liquid mercury at Pr = 0.021. In this comparison the Prandtl number at constant Grashof number Gr is varied, rather than at constant Rayleigh number Ra as usually done. Our simulations demonstrate that the turbulentmore » Kolmogorov-like cascade is extended both at the large- and small-scale ends with decreasing Pr. The kinetic energy injection into the flow takes place over the whole cascade range. In contrast to convection in air, the kinetic energy injection rate is particularly enhanced for liquid mercury for all scales larger than the characteristic width of thermal plumes. As a consequence, mean values and fluctuations of the local strain rates are increased, which in turn results in significantly enhanced enstrophy production by vortex stretching. The normalized distributions of enstrophy production in the bulk and the ratio of the principal strain rates are found to agree for both Prs. Finally, despite the different energy injection mechanisms, the principal strain rates also agree with those in homogeneous isotropic turbulence conducted at the same Reynolds numbers as for the convection flows. Thus, our results have interesting implications for small-scale turbulence modeling of liquid metal convection in astrophysical and technological applications.« less

Hydroxyl radical generation in electro-Fenton process with a gas-diffusion electrode: Linkages with electro-chemical generation of hydrogen peroxide and iron redox cycle.

PubMed

Yatagai, Tomonori; Ohkawa, Yoshiko; Kubo, Daichi; Kawase, Yoshinori

2017-01-02

The hydroxyl radical generation in an electro-Fenton process with a gas-diffusion electrode which is strongly linked with electro-chemical generation of hydrogen peroxide and iron redox cycle was studied. The OH radical generation subsequent to electro-chemical generations of H 2 O 2 was examined under the constant potential in the range of Fe 2+ dosage from 0 to 1.0 mM. The amount of generated OH radical initially increased and gradually decreased after the maximum was reached. The initial rate of OH radical generation increased for the Fe 2+ dosage <0.25 mM and at higher Fe 2+ dosages remained constant. At higher Fe 2+ dosages the precipitation of Fe might inhibit the enhancement of OH radical generation. The experiments for decolorization and total organic carbon (TOC) removal of azo-dye Orange II by the electro-Fenton process were conducted and the quick decolorization and slow TOC removal of Orange II were found. To quantify the linkages of OH radical generation with dynamic behaviors of electro-chemically generated H 2 O 2 and iron redox cycle and to investigate effects of OH radical generation on the decolorization and TOC removal of Orange II, novel reaction kinetic models were developed. The proposed models could satisfactory clarify the linkages of OH radical generation with electro-chemically generated H 2 O 2 and iron redox cycle and simulate the decolorization and TOC removal of Orange II by the electro-Fenton process.

Similarity solutions in the theory of curvature driven diffusion along planar curves: II. Curves that travel at constant speed

NASA Astrophysics Data System (ADS)

Asvadurov, Sergey; Coleman, Bernard D.

1999-07-01

In the theory of curvature driven diffusion along curves, the rate υ at which a planar curve C= C( t) advances along its normal vector is proportional to the second derivative of the curvature κ with respect to the curve’s arc-length parameter, s, i.e., υ( s, t)= Aκss( s, t). The curve is called invariant if it evolves without deformation or rotation; its motion is then a steady translation, and the angle θ= θ( s) from the direction of propagation of C to the tangent vector at s obeys the equation Aθ″‧(s)=V sin θ(s) in which V is the speed of propagation. When C is an infinite curve, this equation with V>0 implies that as s→+∞ or -∞, C either is asymptotic to a straight line parallel to the direction of propagation or spirals to a limit point with κ‧( s) approaching a non-zero constant. If C spirals to a point x+∞ as s increases to +∞, C may either spiral to a point x-∞ or be asymptotic to a line l- as s decreases to -∞. The curves that are asymptotic to lines both as s→+∞ and as s→-∞ differ by only similarity transformations and are such that l+= l- and have that line as an axis of symmetry. A discussion is given of properties that data of the form ( θ(0), θ‧(0), θ″(0)) must have to determine a curve asymptotic to a line for either large or small s.

Thermal decay of a metastable state: Influence of rescattering on the quasistationary dynamical rate

NASA Astrophysics Data System (ADS)

Chushnyakova, M. V.; Gontchar, I. I.

2018-03-01

We study the effect of backscattering of the Brownian particles as they escape out of a metastable state overcoming the potential barrier. For this aim, we model this process numerically using the Langevin equations. This modeling is performed for the wide range of the friction constant covering both the energy and spatial diffusion regimes. It is shown how the influence of the descent stage on the quasistationary decay rate gradually disappears as the friction constant decreases. It is found that, in the energy diffusion regime, the rescattering absents and the descent stage does not influence the decay rate. As the value of friction increases, the descent alters the value of the rate by more than 50% for different values of thermal energy and different shapes of the potential. To study the influence of the backscattering on the decay rate, four potentials have been considered which coincide near the potential well and the barrier but differ beyond the barrier. It is shown that the potential for which the well and the barrier are described by two smoothly joined parabolas ("the parabolic potential") plays a role of a dividing range for the mutual layout of the quasistationary dynamical rate and the widely used in the literature Kramers rate. Namely, for the potentials with steeper tails, the Kramers rate RKM underestimates the true quasistationary dynamical rate RD, whereas for the less steep tails the opposite holds (inversion of RD/RKM ). It is demonstrated that the mutual layout of the values of RD for different potentials is explained by the rescattering of the particles from the potential tail.

Complex Geometric Models of Diffusion and Relaxation in Healthy and Damaged White Matter

PubMed Central

Farrell, Jonathan A.D.; Smith, Seth A.; Reich, Daniel S.; Calabresi, Peter A.; van Zijl, Peter C.M.

2010-01-01

Which aspects of tissue microstructure affect diffusion weighted MRI signals? Prior models, many of which use Monte-Carlo simulations, have focused on relatively simple models of the cellular microenvironment and have not considered important anatomic details. With the advent of higher-order analysis models for diffusion imaging, such as high-angular-resolution diffusion imaging (HARDI), more realistic models are necessary. This paper presents and evaluates the reproducibility of simulations of diffusion in complex geometries. Our framework is quantitative, does not require specialized hardware, is easily implemented with little programming experience, and is freely available as open-source software. Models may include compartments with different diffusivities, permeabilities, and T2 time constants using both parametric (e.g., spheres and cylinders) and arbitrary (e.g., mesh-based) geometries. Three-dimensional diffusion displacement-probability functions are mapped with high reproducibility, and thus can be readily used to assess reproducibility of diffusion-derived contrasts. PMID:19739233

Diffusing diffusivity: Rotational diffusion in two and three dimensions

NASA Astrophysics Data System (ADS)

Jain, Rohit; Sebastian, K. L.

2017-06-01

We consider the problem of calculating the probability distribution function (pdf) of angular displacement for rotational diffusion in a crowded, rearranging medium. We use the diffusing diffusivity model and following our previous work on translational diffusion [R. Jain and K. L. Sebastian, J. Phys. Chem. B 120, 3988 (2016)], we show that the problem can be reduced to that of calculating the survival probability of a particle undergoing Brownian motion, in the presence of a sink. We use the approach to calculate the pdf for the rotational motion in two and three dimensions. We also propose new dimensionless, time dependent parameters, αr o t ,2 D and αr o t ,3 D, which can be used to analyze the experimental/simulation data to find the extent of deviation from the normal behavior, i.e., constant diffusivity, and obtain explicit analytical expressions for them, within our model.

Cobalt porphyrin-mediated oxygen transport in a polymer membrane. Effect of the cobalt porphyrin structure on the oxygen-binding reaction, oxygen-diffusion constants, and oxygen-transport efficiency

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

Nishide, Hiroyuki; Suzuki, Takayuki; Kawakami, Hiroyoshi

1994-05-12

New derivatives of (meso-[alpha],[alpha],[alpha],[alpha]-tetrakis(o-pivalamidophenyl)porphinato)cobalt (CoPs) were characterized by oxygen-binding equilibrium and rate constants of the cobalt centered in the porphyrins. They depended on the structure of the porphyrin; for example, the rate constants of oxygen binding and dissociation (k[sub on] and k[sub off]) for [alpha][sup 3][beta]-CoP[sub 4]P were 3 and 20 times as large as those for [alpha][sup 4]-CoB[sub 4]P, respectively. Oxygen transport through the polymer membranes containing CoPs as the fixed oxygen carriers was facilitated and was affected by the oxygen-binding character or the structure of CoPs. The logarithmically linear correlation of the oxygen-dissociation rate constant of CoPs (k[submore » off] = (3-66) x 10[sup 3] S[sup [minus]1]) with the diffusion constant of oxygen via CoPs fixed in the membranes (D[sub cc] = (3-140) x 10[sup [minus]9] cm[sup 2] s[sup [minus]1]) was given for those six CoP derivatives. 26 refs., 5 figs., 2 tabs.« less

Isotopic fractionation of volatile species during bubble growth in magmas

NASA Astrophysics Data System (ADS)

Watson, E. B.

2016-12-01

Bubbles grow in decompressing magmas by simple expansion and also by diffusive supply of volatiles to the bubble/melt interface. The latter phenomenon is of significant geochemical interest because diffusion can fractionate isotopes, raising the possibility that the isotopic character of volatile components in bubbles may not reflect that of volatiles dissolved in the host melt over the lifetime of a bubble—even in the complete absence of equilibrium vapor/melt isotopic fractionation. None of the foregoing is conceptually new, but recent experimental studies have established the existence of isotope mass effects on diffusion in silicate melts for several elements (Li, Mg, Ca, Fe), and this finding has now been extended to the volatile (anionic) element chlorine (Fortin et al. 2016; this meeting). Knowledge of isotope mass effects on diffusion of volatile species opens the way for quantitative models of diffusive fractionation during bubble growth. Significantly different effects are anticipated for "passive" volatiles (e.g., noble gases and Cl) that are partitioned into existing bubbles but play little role in nucleation and growth, as opposed to "active" volatiles whose limited solubilities lead to bubble nucleation during magma decompression. Numerical solution of the appropriate diffusion/mass-conservation equations reveals that the isotope effect on passive volatiles partitioned into bubbles growing at a constant rate in a static system depends (predictably) upon R/D, Kd and D1/D2 (R = growth rate; D = diffusivity; Kd = bubble/melt partition coefficient; D1/D2 = diffusivity ratio of the isotopes of interest). Constant R is unrealistic, but other scenarios can be explored by including the solubility and EOS of an "active" volatile (e.g., CO2) in numerical simulations of bubble growth. For plausible decompression paths, R increases exponentially with time—leading, potentially, to larger isotopic fractionation of species partitioned into the growing bubble.

Adiabatic elimination of inertia of the stochastic microswimmer driven by α -stable noise

NASA Astrophysics Data System (ADS)

Noetel, Joerg; Sokolov, Igor M.; Schimansky-Geier, Lutz

2017-10-01

We consider a microswimmer that moves in two dimensions at a constant speed and changes the direction of its motion due to a torque consisting of a constant and a fluctuating component. The latter will be modeled by a symmetric Lévy-stable (α -stable) noise. The purpose is to develop a kinetic approach to eliminate the angular component of the dynamics to find a coarse-grained description in the coordinate space. By defining the joint probability density function of the position and of the orientation of the particle through the Fokker-Planck equation, we derive transport equations for the position-dependent marginal density, the particle's mean velocity, and the velocity's variance. At time scales larger than the relaxation time of the torque τϕ, the two higher moments follow the marginal density and can be adiabatically eliminated. As a result, a closed equation for the marginal density follows. This equation, which gives a coarse-grained description of the microswimmer's positions at time scales t ≫τϕ , is a diffusion equation with a constant diffusion coefficient depending on the properties of the noise. Hence, the long-time dynamics of a microswimmer can be described as a normal, diffusive, Brownian motion with Gaussian increments.

Adiabatic elimination of inertia of the stochastic microswimmer driven by α-stable noise.

PubMed

Noetel, Joerg; Sokolov, Igor M; Schimansky-Geier, Lutz

2017-10-01

We consider a microswimmer that moves in two dimensions at a constant speed and changes the direction of its motion due to a torque consisting of a constant and a fluctuating component. The latter will be modeled by a symmetric Lévy-stable (α-stable) noise. The purpose is to develop a kinetic approach to eliminate the angular component of the dynamics to find a coarse-grained description in the coordinate space. By defining the joint probability density function of the position and of the orientation of the particle through the Fokker-Planck equation, we derive transport equations for the position-dependent marginal density, the particle's mean velocity, and the velocity's variance. At time scales larger than the relaxation time of the torque τ_{ϕ}, the two higher moments follow the marginal density and can be adiabatically eliminated. As a result, a closed equation for the marginal density follows. This equation, which gives a coarse-grained description of the microswimmer's positions at time scales t≫τ_{ϕ}, is a diffusion equation with a constant diffusion coefficient depending on the properties of the noise. Hence, the long-time dynamics of a microswimmer can be described as a normal, diffusive, Brownian motion with Gaussian increments.

Utilizing Diffusion Theory to predict carbon dioxide concentration in an indoor environment

NASA Astrophysics Data System (ADS)

Kramer, Andrew R.

This research details a new method of relating sources of carbon dioxide to carbon dioxide concentration in a room operating in a reduced ventilation mode by utilizing Diffusion Theory. The theoretical basis of this research involved solving Fick's Second Law of Diffusion in spherical coordinates for a source of carbon dioxide flowing at a constant rate and located in the center of an impermeable spherical boundary. The solution was developed using a Laplace Transformation. A spherical diffusion test chamber was constructed and used to validate and benchmark the developed theory. The method was benchmarked by using Dispersion Coefficients for large carbon dioxide flow rates due to diffusion induced convection. The theoretical model was adapted to model a room operating with restricted ventilation in the presence of a known, constant source of carbon dioxide. The room was modeled as a sphere of volume equal to the room and utilized a Dispersion Coefficient that is consistent with published values. The developed Diffusion Model successfully predicted the spatial concentration of carbon dioxide in a room operating in a reduced ventilation mode in the presence of a source of carbon dioxide. The flow rates of carbon dioxide that were used in the room are comparable to the average flow rate of carbon dioxide from a person during quiet breathing, also known as the Tidal Breathing. This indicates the Diffusion Model developed from this research has the potential to correlate carbon dioxide concentration with static occupancy levels which can lead to energy savings through a reduction in air exchange rates when low occupancy is detected.

[The study of aluminium diffuser calibration in the UV].

PubMed

Li, Cong; Wang, Yong-Mei; Zhang, Zhong-Mou

2008-04-01

A bi-directional reflectance distribution function (BRDF) measurement setup in the ultraviolet spectral range was established. The BRDF of the aluminium diffusers at a given orientation was measured. The relative accuracy of the BRDF measurement is better than 2.5%. The hemispheric reflectance of the aluminium diffusers was measured in the wavelength range from 250 to 650 nm. It increases with the wavelength, and changes about 6% from 300 to 360 nm. It decreases with the time. Since the diffuser was made (about one year ago), from 250 to 300 nm, the peak decrease in the hemispheric reflectance can reach 2.6%, and the average decrease is 1.5%. From 300 to 360 nm, it has an average decrease of 0.9% decrease, and 0.8% when wavelength is longer than 360 nm.

Diffusion in Zinc at High Pressure and Rheology of the Earth's Inner Core

NASA Astrophysics Data System (ADS)

Keshav, S.; van Orman, J. A.

2004-12-01

An attempt has been made here to estimate the viscosity of the Earth's inner core, and also to identify the primary mechanism by which the inner core deforms. Estimation of the viscosity and identification of the deformation mechanism(s) of the inner core require measurements of diffusion in the hcp (hexagonal close-packed, or epsilon) phase of iron, suggested to be stable at the Earth's inner-core pressure conditions. However, owing largely to experimental and analytical challenges, actual measurements on the diffusivity in this phase are non-existent. To overcome this problem, we have focused on the divalent transition metal, zinc (Zn), which has the hcp structure over a wide range of pressures. Hcp metals are known to have similar diffusivities at the same homologous temperature. A primary goal of this work was to explore the effect of increasing pressure on diffusion in zinc. Zinc has high compressibility, allowing diffusion measurements to be made on normalized pressures (P/K, pressure/bulk modulus) approaching those of Earth's core. We focused on diffusion of gold (Au), which has been extensively studied at atmospheric pressure. We find that with increasing pressure from 10 to 25 GPa, the diffusion coefficient of Au in Zn decreases, and the data at high pressures are in good agreement with that at 1 atm. However, in a plot of log D versus homologous temperature (Tm/T, where Tm is the melting point), the slope besides being slightly shallower, the high-pressure diffusivity values retrieved are higher than predicted from extrapolation of the 1 atm data. This trend is more prominent in plot of log D versus pressure, where instead of being linear, the diffusion coefficient shows a slight parabolic dependence, indicating that the activation volume decreases with pressure. High-pressure diffusivity values are higher than predicted either from homologous temperature scaling, or those retrieved assuming constant activation volume from one atmosphere data. To a good approximation, the inner core is in hydrostatic equilibrium with the surrounding fluid. The shear stress on the inner core is thought to be low, and grain sizes are larger than in the lower mantle. Temperature and pressure both influence the effective viscosity, and their role is often included in rheological models by referring the temperature to the melting temperature, Tm; the pressure dependence enters implicitly through its influence on Tm. Calculated values of viscosity of the Earth's inner core using the experimental philosophy outlined above are at least 8-9 orders of magnitude lower than estimated so far. These low viscosities have important consequences for the origin of seismic anisotropy and diffusion in the inner core. On the basis of these measurements, it appears that the inner core can quickly erase memory of deformation that occurred early in its history. Thus, search for alternative explanations of the anisotropy is required. Unraveling the clues left behind by the growth of the inner core offers the hope of new insights into the evolution of the Earth's deep interior.

Universal time-dependent dispersion properties for diffusion in a one-dimensional critically tilted potential

NASA Astrophysics Data System (ADS)

Guérin, T.; Dean, D. S.

2017-01-01

We consider the time-dependent dispersion properties of overdamped tracer particles diffusing in a one-dimensional periodic potential under the influence of an additional constant tilting force F . The system is studied in the region where the force is close to the critical value Fc at which the barriers separating neighboring potential wells disappear. We show that, when F crosses the critical value, the shape of the mean-square displacement (MSD) curves is strongly modified. We identify a diffusive regime at intermediate-time scales with an effective diffusion coefficient which is much larger than the late-time diffusion coefficient for F >Fc , whereas for F

Transport of ion beam in an annular magnetically expanding helicon double layer thruster

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

Zhang, Yunchao, E-mail: yunchao.zhang@anu.edu.au; Charles, Christine; Boswell, Rod

2014-06-15

An ion beam generated by an annular double layer has been measured in a helicon thruster, which sustains a magnetised low-pressure (5.0 × 10{sup −4} Torr) argon plasma at a constant radio-frequency (13.56 MHz) power of 300 W. After the ion beam exits the annular structure, it merges into a solid centrally peaked structure in the diffusion chamber. As the annular ion beam moves towards the inner region in the diffusion chamber, a reversed-cone plasma wake (with a half opening angle of about 30°) is formed. This process is verified by measuring both the radial and axial distributions of the beam potential and beammore » current. The beam potential changes from a two-peak radial profile (maximum value ∼ 30 V, minimum value ∼ 22.5 V) to a flat (∼28 V) along the axial direction; similarly, the beam current changes from a two-peak to one-peak radial profile and the maximum value decreases by half. The inward cross-magnetic-field motion of the beam ions is caused by a divergent electric field in the source. Cross-field diffusion of electrons is also observed in the inner plume and is determined as being of non-ambipolar origin.« less

Scale-invariant Green-Kubo relation for time-averaged diffusivity

NASA Astrophysics Data System (ADS)

Meyer, Philipp; Barkai, Eli; Kantz, Holger

2017-12-01

In recent years it was shown both theoretically and experimentally that in certain systems exhibiting anomalous diffusion the time- and ensemble-averaged mean-squared displacement are remarkably different. The ensemble-averaged diffusivity is obtained from a scaling Green-Kubo relation, which connects the scale-invariant nonstationary velocity correlation function with the transport coefficient. Here we obtain the relation between time-averaged diffusivity, usually recorded in single-particle tracking experiments, and the underlying scale-invariant velocity correlation function. The time-averaged mean-squared displacement is given by 〈δ2¯〉 ˜2 DνtβΔν -β , where t is the total measurement time and Δ is the lag time. Here ν is the anomalous diffusion exponent obtained from ensemble-averaged measurements 〈x2〉 ˜tν , while β ≥-1 marks the growth or decline of the kinetic energy 〈v2〉 ˜tβ . Thus, we establish a connection between exponents that can be read off the asymptotic properties of the velocity correlation function and similarly for the transport constant Dν. We demonstrate our results with nonstationary scale-invariant stochastic and deterministic models, thereby highlighting that systems with equivalent behavior in the ensemble average can differ strongly in their time average. If the averaged kinetic energy is finite, β =0 , the time scaling of 〈δ2¯〉 and 〈x2〉 are identical; however, the time-averaged transport coefficient Dν is not identical to the corresponding ensemble-averaged diffusion constant.

Nucleation and growth kinetics of electrodeposited sulfate-doped polypyrrole: determination of the diffusion coefficient of SO(4)(2-) in the polymeric membrane.

PubMed

Licona-Sánchez, T de J; Alvarez-Romero, G A; Mendoza-Huizar, L H; Galán-Vidal, C A; Palomar-Pardavé, M; Romero-Romo, M; Herrera-Hernández, H; Uruchurtu, J; Juárez-García, J M

2010-08-05

A kinetic study for the electrosynthesis of polypyrrole (Ppy) doped with SO(4)(2-) ions is presented. Ppy films were electrochemically polymerized onto a graphite-epoxy resin electrode. Experimental current density transients (j-t) were obtained for three different potentiometric behaviors: anionic, cationic, and a combination. Theoretical models were used to fit the experimental j-t data to determine the nucleation and growth processes controlling the polymer synthesis. It was encountered that, in all cases, pyrrole electropolimerization involves two concomitant processes, namely, a Ppy diffusion limited multiple 3D nucleation and growth and pyrrole electro-oxidation on the growing surface of the Ppy nuclei. SEM analysis of the electrodes surfaces reveals that Ppy deposition occurred over most of the electrode surface by multiple nucleation of hemispheres, as the theoretical model used for the analysis of the current transients required. Hemispherical particles formed the polymeric film displaying different sizes. The order for the particle size was as follows: anionic > anionic-cationic > cationic. These results are congruent with those obtained by theoretical analysis of the corresponding current transients. Analysis of the impedance measurements recorded on the anionic Ppy film, immersed in an aqueous solution with different sulfate ion concentrations evidenced that SO(4)(2-) ions diffuse through the Ppy film provoking a decrease of its electrical resistance and an increase of its dielectric constant. From the Warburg impedance coefficient, the sulfate coefficient of diffusion in the Ppy film was 1.38 x 10(-9) cm(2) s(-1).

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries

PubMed Central

Secomb, Timothy W.

2016-01-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10–30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. PMID:26443811

Robust model-based analysis of single-particle tracking experiments with Spot-On

PubMed Central

Grimm, Jonathan B; Lavis, Luke D

2018-01-01

Single-particle tracking (SPT) has become an important method to bridge biochemistry and cell biology since it allows direct observation of protein binding and diffusion dynamics in live cells. However, accurately inferring information from SPT studies is challenging due to biases in both data analysis and experimental design. To address analysis bias, we introduce ‘Spot-On’, an intuitive web-interface. Spot-On implements a kinetic modeling framework that accounts for known biases, including molecules moving out-of-focus, and robustly infers diffusion constants and subpopulations from pooled single-molecule trajectories. To minimize inherent experimental biases, we implement and validate stroboscopic photo-activation SPT (spaSPT), which minimizes motion-blur bias and tracking errors. We validate Spot-On using experimentally realistic simulations and show that Spot-On outperforms other methods. We then apply Spot-On to spaSPT data from live mammalian cells spanning a wide range of nuclear dynamics and demonstrate that Spot-On consistently and robustly infers subpopulation fractions and diffusion constants. PMID:29300163

Robust model-based analysis of single-particle tracking experiments with Spot-On.

PubMed

Hansen, Anders S; Woringer, Maxime; Grimm, Jonathan B; Lavis, Luke D; Tjian, Robert; Darzacq, Xavier

2018-01-04

Single-particle tracking (SPT) has become an important method to bridge biochemistry and cell biology since it allows direct observation of protein binding and diffusion dynamics in live cells. However, accurately inferring information from SPT studies is challenging due to biases in both data analysis and experimental design. To address analysis bias, we introduce 'Spot-On', an intuitive web-interface. Spot-On implements a kinetic modeling framework that accounts for known biases, including molecules moving out-of-focus, and robustly infers diffusion constants and subpopulations from pooled single-molecule trajectories. To minimize inherent experimental biases, we implement and validate stroboscopic photo-activation SPT (spaSPT), which minimizes motion-blur bias and tracking errors. We validate Spot-On using experimentally realistic simulations and show that Spot-On outperforms other methods. We then apply Spot-On to spaSPT data from live mammalian cells spanning a wide range of nuclear dynamics and demonstrate that Spot-On consistently and robustly infers subpopulation fractions and diffusion constants. © 2018, Hansen et al.

Solubility and diffusivity of nitrous oxide in ternary mixtures of water, monoethanolamine, and N-methyldiethanolamine and solution densities and viscosities

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

Hagewiesche, D.P.; Ashour, S.S.; Sandall, O.C.

1995-05-01

Recently, several researchers have suggested using aqueous mixtures of small amounts of monoethanolamine and much larger amounts of N-methyldiethanolamine for the absorption of CO{sub 2} and for the selective removal of H{sub 2}S from gas streams of mixtures of CO{sub 2} and H{sub 2}S. The densities and viscosities of aqueous N-methyldiethanolamine/monoethanolamine (MDEA/MEA) blends containing 30 and 40 mass % total amine with MEA concentrations of 5, 10, and 15 mass % of the total amine concentration were measured at temperatures of 303, 313, and 323 K. The diffusion coefficients and Henry`s law constants of N{sub 2}O in these solutions weremore » also measured and were used to estimate the diffusion coefficients and Henry`s law constants of CO{sub 2} in these solutions according to the N{sub 2}O/CO{sub 2} analogy technique.« less

Diffusive transport in the presence of stochastically gated absorption

NASA Astrophysics Data System (ADS)

Bressloff, Paul C.; Karamched, Bhargav R.; Lawley, Sean D.; Levien, Ethan

2017-08-01

We analyze a population of Brownian particles moving in a spatially uniform environment with stochastically gated absorption. The state of the environment at time t is represented by a discrete stochastic variable k (t )∈{0 ,1 } such that the rate of absorption is γ [1 -k (t )] , with γ a positive constant. The variable k (t ) evolves according to a two-state Markov chain. We focus on how stochastic gating affects the attenuation of particle absorption with distance from a localized source in a one-dimensional domain. In the static case (no gating), the steady-state attenuation is given by an exponential with length constant √{D /γ }, where D is the diffusivity. We show that gating leads to slower, nonexponential attenuation. We also explore statistical correlations between particles due to the fact that they all diffuse in the same switching environment. Such correlations can be determined in terms of moments of the solution to a corresponding stochastic Fokker-Planck equation.

A computer program for the simulation of heat and moisture flow in soils

NASA Technical Reports Server (NTRS)

Camillo, P.; Schmugge, T. J.

1981-01-01

A computer program that simulates the flow of heat and moisture in soils is described. The space-time dependence of temperature and moisture content is described by a set of diffusion-type partial differential equations. The simulator uses a predictor/corrector to numerically integrate them, giving wetness and temperature profiles as a function of time. The simulator was used to generate solutions to diffusion-type partial differential equations for which analytical solutions are known. These equations include both constant and variable diffusivities, and both flux and constant concentration boundary conditions. In all cases, the simulated and analytic solutions agreed to within the error bounds which were imposed on the integrator. Simulations of heat and moisture flow under actual field conditions were also performed. Ground truth data were used for the boundary conditions and soil transport properties. The qualitative agreement between simulated and measured profiles is an indication that the model equations are reasonably accurate representations of the physical processes involved.

Phase transformations of 4,4'-biphenyldicarboxylic acid on Cu(001)

NASA Astrophysics Data System (ADS)

Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Harold J. W.; Poelsema, Bene

2012-06-01

The growth and structure of 4,4'-biphenyldicarboxylic-acid (BDA) on Cu(001) at temperatures between 300 and 400 K was studied by low energy electron microscopy and μ-LEED. First, the adsorbed BDA molecules form a disordered dilute phase. Once this phase reaches a sufficiently high density, a crystalline phase nucleates, in which the molecules form a hydrogen-bonded two-dimensional (2D) supramolecular c(8×8) network. By a careful analysis of the bright-field image intensity, we can measure the density in the dilute phase, which is up to 30% of that in the crystalline phase. From the respective equilibrium densities at different temperatures, we determine the 2D phase diagram and extract a cohesive energy of 0.35 eV. We also analyze the island decay behavior and estimate the BDA molecule diffusion constants. Steps are found to be highly transparent for diffusing BDA molecules. In the temperature range of 362-400 K, we find chemical diffusion constants between 850-1700nm2s-1.

Conjugate gradient filtering of instantaneous normal modes, saddles on the energy landscape, and diffusion in liquids.

PubMed

Chowdhary, J; Keyes, T

2002-02-01

Instantaneous normal modes (INM's) are calculated during a conjugate-gradient (CG) descent of the potential energy landscape, starting from an equilibrium configuration of a liquid or crystal. A small number (approximately equal to 4) of CG steps removes all the Im-omega modes in the crystal and leaves the liquid with diffusive Im-omega which accurately represent the self-diffusion constant D. Conjugate gradient filtering appears to be a promising method, applicable to any system, of obtaining diffusive modes and facilitating INM theory of D. The relation of the CG-step dependent INM quantities to the landscape and its saddles is discussed.

Symmetry and diffusivity of the interstitial hydrogen shallow-donor center in In 2O 3

DOE PAGES

Weiser, Philip; Qin, Ying; Yin, Weikai; ...

2016-11-16

Uniaxial stress experiments performed for the 3306 cm -1 vibrational line assigned to the interstitial-hydrogen, shallow-donor center in In 2O 3 reveal its symmetry and transition- moment direction. The defect alignment that can be produced by a [001] stress applied at 165 K is due to a process that is also a hydrogen- diffusion jump, providing a microscopic determination of the diffusion constant for H in In 2O 3 and its mechanism. Lastly, our experimental results strongly complement theoretical predictions for the structure and diffusion of the interstitial hydrogen donor center in In 2O 3.

Thermal diffusivity of ferrofluids as a function of particle size determined using the mode-mismatched dual-beam thermal lens technique

NASA Astrophysics Data System (ADS)

Lenart, V. M.; Astrath, N. G. C.; Turchiello, R. F.; Goya, G. F.; Gómez, S. L.

2018-02-01

Ferrofluids are colloids of superparamagnetic nanoparticles that are envisaged for use in hyperthermia, which is based on nonradiative relaxation after interaction with a high-frequency magnetic field or light. For such applications, an important parameter is the thermal diffusivity. In this communication, we present an experimental study of the dependence of thermal diffusivity of ferrofluids on the size of the magnetite nanoparticles by employing the mode-mismatched thermal lens technique. The results show a huge enhancement of the thermal diffusivity by increasing the average size of the nanoparticles, while the number density of the nanoparticles is maintained as constant.

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

Communication: Probing anomalous diffusion in frequency space

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

Stachura, Sławomir; Synchrotron Soleil, L’Orme de Merisiers, 91192 Gif-sur-Yvette; Kneller, Gerald R., E-mail: gerald.kneller@cnrs-orleans.fr

Anomalous diffusion processes are usually detected by analyzing the time-dependent mean square displacement of the diffusing particles. The latter evolves asymptotically as W(t) ∼ 2D{sub α}t{sup α}, where D{sub α} is the fractional diffusion constant and 0 < α < 2. In this article we show that both D{sub α} and α can also be extracted from the low-frequency Fourier spectrum of the corresponding velocity autocorrelation function. This offers a simple method for the interpretation of quasielastic neutron scattering spectra from complex (bio)molecular systems, in which subdiffusive transport is frequently encountered. The approach is illustrated and validated by analyzing molecularmore » dynamics simulations of molecular diffusion in a lipid POPC bilayer.« less

Isolator-combustor interaction in a dual-mode scramjet engine

NASA Technical Reports Server (NTRS)

Pratt, David T.; Heiser, William H.

1993-01-01

A constant-area diffuser, or 'isolator', is required in both the ramjet and scramjet operating regimes of a dual-mode engine configuration in order to prevent unstarts due to pressure feedback from the combustor. Because the nature of the combustor-isolator interaction is different in the two operational modes, however, attention is presently given to the use of thermal vs kinetic energy coordinates for these interaction processes' visualization. The results of the analysis thus conducted indicate that the isolator requires severe flow separation at combustor entry, and that its entropy-generating characteristics are more severe than an equivalent oblique shock. A constant-area diffuser is only marginally able to contain the equivalent normal shock required for subsonic combustor entry.

A Reaction-Diffusion Model of Vector-Borne Disease with Periodic Delays

NASA Astrophysics Data System (ADS)

Wu, Ruiwen; Zhao, Xiao-Qiang

2018-06-01

A vector-borne disease is caused by a range of pathogens and transmitted to hosts through vectors. To investigate the multiple effects of the spatial heterogeneity, the temperature sensitivity of extrinsic incubation period and intrinsic incubation period, and the seasonality on disease transmission, we propose a nonlocal reaction-diffusion model of vector-borne disease with periodic delays. We introduce the basic reproduction number R_0 for this model and then establish a threshold-type result on its global dynamics in terms of R_0 . In the case where all the coefficients are constants, we also prove the global attractivity of the positive constant steady state when R_0>1 . Numerically, we study the malaria transmission in Maputo Province, Mozambique.

Photoinduced nanobubble-driven superfast diffusion of nanoparticles imaged by 4D electron microscopy

PubMed Central

Fu, Xuewen; Chen, Bin; Tang, Jau; Zewail, Ahmed H.

2017-01-01

Dynamics of active or propulsive Brownian particles in nonequilibrium status have recently attracted great interest in many fields including artificial micro/nanoscopic motors and biological entities. Understanding of their dynamics can provide insight into the statistical properties of physical and biological systems far from equilibrium. We report the translational dynamics of photon-activated gold nanoparticles (NPs) in water imaged by liquid-cell four-dimensional electron microscopy (4D-EM) with high spatiotemporal resolution. Under excitation of femtosecond laser pulses, we observed that those NPs exhibit superfast diffusive translation with a diffusion constant four to five orders of magnitude greater than that in the absence of laser excitation. The measured diffusion constant follows a power-law dependence on the laser fluence and a linear increase with the laser repetition rate, respectively. This superfast diffusion of the NPs is induced by a strong random driving force arising from the photoinduced steam nanobubbles (NBs) near the NP surface. In contrast, the NPs exhibit a superfast ballistic translation at a short time scale down to nanoseconds. Combining with a physical model simulation, this study reveals a photoinduced NB propulsion mechanism for propulsive motion, providing physical insights into better design of light-activated artificial micro/nanomotors. The liquid-cell 4D-EM also provides the potential of studying other numerical dynamical behaviors in their native environments. PMID:28875170

Scale dependence of the 200-mb divergence inferred from EOLE data.

NASA Technical Reports Server (NTRS)

Morel, P.; Necco, G.

1973-01-01

The EOLE experiment with 480 constant-volume balloons distributed over the Southern Hemisphere approximately at the 200-mb level, has provided a unique, highly accurate set of tracer trajectories in the general westerly circulation. The trajectories of neighboring balloons are analyzed to estimate the horizontal divergence from the Lagrangian derivative of the area of one cluster. The variance of the divergence estimates results from two almost comparable effects: the true divergence of the horizontal flow and eddy diffusion due to small-scale, two-dimensional turbulence. Taking this into account, the rms divergence is found to be of the order of 0.00001 per sec and decreases logarithmically with cluster size. This scale dependence is shown to be consistent with the quasi-geostrophic turbulence model of the general circulation in midlatitudes.

Study of Aquifer Thermal Energy Storage

NASA Astrophysics Data System (ADS)

Okuyama, Masaaki; Umemiya, Hiromichi; Shibuya, Ikuko; Haga, Eiji

Yamagata University 'Aquifer Thermal Energy Storage (ATES)' is the experimental system which has been running since 1982. From the results for along terms of experiments, we obtain many important knowledge. This paper presents the accomplishments for 16 years and the characteristics of thermal energy storage in thermal energy storage well. The conclusions show as follows. 1)In recent years, the thermal recovery factor of warm energy storage well becomes almost constant at about 60%. 2) The thermal recovery factor of cool energy storage well increases gradually and becomes at about 15%. 3) Since the ferric colloidal dam is formed in aquifer, thermal recovery factor increase year after year. 4) Back wash can remove clogging for ferric colloidal dam. 5) The apparent thermal diffusivity decrease gradually due to ferric colloidal dam.

Electrochemical characterization and control of triple-layer muscles

NASA Astrophysics Data System (ADS)

Otero, Toribio F.; Cortes, Maria T.

2000-06-01

The electrochemical characterization of triple-layers formed by a EPA (Electroactive Polymer)/double-sided tape/EPA, like artificial muscles is described. Those muscles were characterized working under constant potential or under constant current. Due to the electrochemical nature of the electrochemomechanical property, muscles working under constant current produce constant movements, consuming increasing energies at decreasing temperatures, decreasing concentrations of electrolytes or trailing increasing masses. Muscles working at constant potential response with a faster movement if the temperature or the concentration of the electrolyte increase, or if the trailed weight decreases. Specific charges and specific energies were determined for every experimental condition.

Development of Methods for Low Temperature Diffusion Bonding.

DTIC Science & Technology

1987-09-01

Hazlett, T. H., " High Strength Low Temperature Bonding of Beryllium and Other Metals," Welding Journal, 60(11), pp. 301-s to 310-s, 1970. 12. 1986 Annual...34CIPLU’q *flBQ~ P 0.(4 ".Oq’J 4 Low Temperature , Methods for Diffusion Rl ,’..’S olid deveoped ~’~ ~ ’State Bonding, or Diffusion Welding An apparatus lor...low t’empeaur R~u on’ nding of dissimilar metals has been develped.Experiments varying the bonding temperature at constant pressure and time were

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

Weiser, Philip; Qin, Ying; Yin, Weikai

Uniaxial stress experiments performed for the 3306 cm -1 vibrational line assigned to the interstitial-hydrogen, shallow-donor center in In 2O 3 reveal its symmetry and transition- moment direction. The defect alignment that can be produced by a [001] stress applied at 165 K is due to a process that is also a hydrogen- diffusion jump, providing a microscopic determination of the diffusion constant for H in In 2O 3 and its mechanism. Lastly, our experimental results strongly complement theoretical predictions for the structure and diffusion of the interstitial hydrogen donor center in In 2O 3.

Measuring Hydrogen Concentrations in Metals

NASA Technical Reports Server (NTRS)

Danford, M. D.

1985-01-01

Commercial corrosion-measurement system adapted to electrochemical determination of hydrogen concentrations in metals. New technique based on diffusion of hydrogen through foil specimen of metal. In sample holder, hydrogen produced on one side of foil, either by corrosion reaction or by cathodic current. Hydrogen diffused through foil removed on other side by constant anode potential, which leads to oxidation of hydrogen to water. Anode current is measure of concentration of hydrogen diffusing through foil. System used to study hydrogen uptake, hydrogen elimination by baking, effect of heat treatment, and effect of electroplating on high-strength steels.

Modeling gas displacement kinetics in coal with Maxwell-Stefan diffusion theory

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

Wei, X.R.; Wang, G.X.; Massarotto, P.

2007-12-15

The kinetics of binary gas counter-diffusion and Darcy flow in a large coal sample were modeled, and the results compared with data from experimental laboratory investigations. The study aimed for a better understanding of the CO{sub 2}-sequestration enhanced coalbed methane (ECBM) recovery process. The transport model used was based on the bidisperse diffusion mechanism and Maxwell-Stefan (MS) diffusion theory. This provides an alternative approach to simulate multicomponent gas diffusion and flow in bulk coals. A series of high-stress core flush tests were performed on a large coal sample sourced from a Bowen Basin coal mine in Queensland, Australia to investigatemore » the kinetics of one gas displacing another. These experimental results were used to derive gas diffusivities, and to examine the predictive capability of the diffusion model. The simulations show good agreements with the displacement experiments revealing that MS diffusion theory is superior for describing diffusion of mixed gases in coals compared with the constant Fick diffusivity model. The optimized effective micropore and macropore diffusivities are comparable with experimental measurements achieved by other researchers.« less

Scaling of coupled dilatancy-diffusion processes in space and time

NASA Astrophysics Data System (ADS)

Main, I. G.; Bell, A. F.; Meredith, P. G.; Brantut, N.; Heap, M.

2012-04-01

Coupled dilatancy-diffusion processes resulting from microscopically brittle damage due to precursory cracking have been observed in the laboratory and suggested as a mechanism for earthquake precursors. One reason precursors have proven elusive may be the scaling in space: recent geodetic and seismic data placing strong limits on the spatial extent of the nucleation zone for recent earthquakes. Another may be the scaling in time: recent laboratory results on axi-symmetric samples show both a systematic decrease in circumferential extensional strain at failure and a delayed and a sharper acceleration of acoustic emission event rate as strain rate is decreased. Here we examine the scaling of such processes in time from laboratory to field conditions using brittle creep (constant stress loading) to failure tests, in an attempt to bridge part of the strain rate gap to natural conditions, and discuss the implications for forecasting the failure time. Dilatancy rate is strongly correlated to strain rate, and decreases to zero in the steady-rate creep phase at strain rates around 10-9 s-1 for a basalt from Mount Etna. The data are well described by a creep model based on the linear superposition of transient (decelerating) and accelerating micro-crack growth due to stress corrosion. The model produces good fits to the failure time in retrospect using the accelerating acoustic emission event rate, but in prospective tests on synthetic data with the same properties we find failure-time forecasting is subject to systematic epistemic and aleatory uncertainties that degrade predictability. The next stage is to use the technology developed to attempt failure forecasting in real time, using live streamed data and a public web-based portal to quantify the prospective forecast quality under such controlled laboratory conditions.

Localization of Protein Aggregation in Escherichia coli Is Governed by Diffusion and Nucleoid Macromolecular Crowding Effect

PubMed Central

Coquel, Anne-Sophie; Jacob, Jean-Pascal; Primet, Mael; Demarez, Alice; Dimiccoli, Mariella; Julou, Thomas; Moisan, Lionel

2013-01-01

Aggregates of misfolded proteins are a hallmark of many age-related diseases. Recently, they have been linked to aging of Escherichia coli (E. coli) where protein aggregates accumulate at the old pole region of the aging bacterium. Because of the potential of E. coli as a model organism, elucidating aging and protein aggregation in this bacterium may pave the way to significant advances in our global understanding of aging. A first obstacle along this path is to decipher the mechanisms by which protein aggregates are targeted to specific intercellular locations. Here, using an integrated approach based on individual-based modeling, time-lapse fluorescence microscopy and automated image analysis, we show that the movement of aging-related protein aggregates in E. coli is purely diffusive (Brownian). Using single-particle tracking of protein aggregates in live E. coli cells, we estimated the average size and diffusion constant of the aggregates. Our results provide evidence that the aggregates passively diffuse within the cell, with diffusion constants that depend on their size in agreement with the Stokes-Einstein law. However, the aggregate displacements along the cell long axis are confined to a region that roughly corresponds to the nucleoid-free space in the cell pole, thus confirming the importance of increased macromolecular crowding in the nucleoids. We thus used 3D individual-based modeling to show that these three ingredients (diffusion, aggregation and diffusion hindrance in the nucleoids) are sufficient and necessary to reproduce the available experimental data on aggregate localization in the cells. Taken together, our results strongly support the hypothesis that the localization of aging-related protein aggregates in the poles of E. coli results from the coupling of passive diffusion-aggregation with spatially non-homogeneous macromolecular crowding. They further support the importance of “soft” intracellular structuring (based on macromolecular crowding) in diffusion-based protein localization in E. coli. PMID:23633942

Effective diffusion coefficients of gas mixture in heavy oil under constant-pressure conditions

NASA Astrophysics Data System (ADS)

Li, Huazhou Andy; Sun, Huijuan; Yang, Daoyong

2017-05-01

We develop a method to determine the effective diffusion coefficient for each individual component of a gas mixture in a non-volatile liquid (e.g., heavy oil) at high pressures with compositional analysis. Theoretically, a multi-component one-way diffusion model is coupled with the volume-translated Peng-Robinson equation of state to quantify the mass transfer between gas and liquid (e.g., heavy oil). Experimentally, the diffusion tests have been conducted with a PVT setup for one pure CO2-heavy oil system and one C3H8-CO2-heavy oil system under constant temperature and pressure, respectively. Both the gas-phase volume and liquid-phase swelling effect are simultaneously recorded during the measurement. As for the C3H8-CO2-heavy oil system, the gas chromatography method is employed to measure compositions of the gas phase at the beginning and end of the diffusion measurement, respectively. The effective diffusion coefficients are then determined by minimizing the discrepancy between the measured and calculated gas-phase composition at the end of diffusion measurement. The newly developed technique can quantify the contributions of each component of mixture to the bulk mass transfer from gas into liquid. The effective diffusion coefficient of C3H8 in the C3H8-CO2 mixture at 3945 ± 20 kPa and 293.85 K, i.e., 18.19 × 10^{ - 10} {{m}}^{ 2} / {{s}}, is found to be much higher than CO2 at 3950 ± 18 kPa and 293.85 K, i.e., 8.68 × 10^{ - 10} {{m}}^{ 2} / {{s}}. In comparison with pure CO2, the presence of C3H8 in the C3H8-CO2 mixture contributes to a faster diffusion of CO2 from the gas phase into heavy oil and consequently a larger swelling factor of heavy oil.

Correlation of dopaminergic terminal dysfunction and microstructural abnormalities of the basal ganglia and the olfactory tract in Parkinson's disease.

PubMed

Scherfler, Christoph; Esterhammer, Regina; Nocker, Michael; Mahlknecht, Philipp; Stockner, Heike; Warwitz, Boris; Spielberger, Sabine; Pinter, Bernadette; Donnemiller, Eveline; Decristoforo, Clemens; Virgolini, Irene; Schocke, Michael; Poewe, Werner; Seppi, Klaus

2013-10-01

Signal abnormalities of the substantia nigra and the olfactory tract detected either by diffusion tensor imaging, including measurements of mean diffusivity, a parameter of brain tissue integrity, and fractional anisotropy, a parameter of neuronal fibre integrity, or transcranial sonography, were recently reported in the early stages of Parkinson's disease. In this study, changes in the nigral and olfactory diffusion tensor signal, as well as nigral echogenicity, were correlated with clinical scales of motor disability, odour function and putaminal dopamine storage capacity measured with 6-[(18)F] fluorolevodopa positron emission tomography in early and advanced stages of Parkinson's disease. Diffusion tensor imaging, transcranial sonography and positron emission tomography were performed on 16 patients with Parkinson's disease (mean disease duration 3.7 ± 3.7 years, Hoehn and Yahr stage 1 to 4) and 14 age-matched healthy control subjects. Odour function was measured by the standardized Sniffin' Sticks Test. Mean putaminal 6-[(18)F] fluorolevodopa influx constant, mean nigral echogenicity, mean diffusivity and fractional anisotropy values of the substantia nigra and the olfactory tract were identified by region of interest analysis. When compared with the healthy control group, the Parkinson's disease group showed significant signal changes in the caudate and putamen by 6-[(18)F] fluorolevodopa positron emission tomography, in the substantia nigra by transcranial sonography, mean diffusivity and fractional anisotropy (P < 0.001, P < 0.01, P < 0.05, respectively) and in the olfactory tract by mean diffusivity (P < 0.05). Regional mean diffusivity values of the substantia nigra and the olfactory tract correlated significantly with putaminal 6-[(18)F] fluorolevodopa uptake (r = -0.52, P < 0.05 and r = -0.71, P < 0.01). Significant correlations were also found between nigral mean diffusivity values and the Unified Parkinson's Disease Rating Scale motor score (r = -0.48, P < 0.01) and between mean putaminal 6-[(18)F] fluorolevodopa uptake and the total odour score (r = 0.58; P < 0.05) as well as the Unified Parkinson's Disease Rating Scale motor score (r = -0.53, P < 0.05). This study reports a significant association between increased mean diffusivity signal and decreased 6-[(18)F] fluorolevodopa uptake, indicating that microstructural degradation of the substantia nigra and the olfactory tract parallels progression of putaminal dopaminergic dysfunction in Parkinson's disease. Since increases in nigral mean diffusivity signal also correlated with motor dysfunction, diffusion tensor imaging may serve as a surrogate marker for disease progression in future studies of putative disease modifying therapies.

Universal time-dependent dispersion properties for diffusion in a one-dimensional critically tilted potential.

PubMed

Guérin, T; Dean, D S

2017-01-01

We consider the time-dependent dispersion properties of overdamped tracer particles diffusing in a one-dimensional periodic potential under the influence of an additional constant tilting force F. The system is studied in the region where the force is close to the critical value F_{c} at which the barriers separating neighboring potential wells disappear. We show that, when F crosses the critical value, the shape of the mean-square displacement (MSD) curves is strongly modified. We identify a diffusive regime at intermediate-time scales with an effective diffusion coefficient which is much larger than the late-time diffusion coefficient for F>F_{c}, whereas for F

Global stability and pattern formation in a nonlocal diffusive Lotka-Volterra competition model

NASA Astrophysics Data System (ADS)

Ni, Wenjie; Shi, Junping; Wang, Mingxin

2018-06-01

A diffusive Lotka-Volterra competition model with nonlocal intraspecific and interspecific competition between species is formulated and analyzed. The nonlocal competition strength is assumed to be determined by a diffusion kernel function to model the movement pattern of the biological species. It is shown that when there is no nonlocal intraspecific competition, the dynamics properties of nonlocal diffusive competition problem are similar to those of classical diffusive Lotka-Volterra competition model regardless of the strength of nonlocal interspecific competition. Global stability of nonnegative constant equilibria are proved using Lyapunov or upper-lower solution methods. On the other hand, strong nonlocal intraspecific competition increases the system spatiotemporal dynamic complexity. For the weak competition case, the nonlocal diffusive competition model may possess nonconstant positive equilibria for some suitably large nonlocal intraspecific competition coefficients.

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.

Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments

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

Liu, Chongxuan; Shang, Jianying; Kerisit, Sebastien N.

Scale-dependency of uranyl[U(VI)] surface complexation rates was investigated in stirred flow-cell and column systems using a U(VI)-contaminated sediment from the US Department of Energy, Hanford site, WA. The experimental results were used to estimate the apparent rate of U(VI) surface complexation at the grain-scale and in porous media. Numerical simulations using molecular, pore-scale, and continuum models were performed to provide insights into and to estimate the rate constants of U(VI) surface complexation at the different scales. The results showed that the grain-scale rate constant of U(VI) surface complexation was over 3 to 10 orders of magnitude smaller, dependent on themore » temporal scale, than the rate constant calculated using the molecular simulations. The grain-scale rate was faster initially and slower with time, showing the temporal scale-dependency. The largest rate constant at the grain-scale decreased additional 2 orders of magnitude when the rate was scaled to the porous media in the column. The scaling effect from the grain-scale to the porous media became less important for the slower sorption sites. Pore-scale simulations revealed the importance of coupled mass transport and reactions in both intragranular and inter-granular domains, which caused both spatial and temporal dependence of U(VI) surface complexation rates in the sediment. Pore-scale simulations also revealed a new rate-limiting mechanism in the intragranular porous domains that the rate of coupled diffusion and surface complexation reaction was slower than either process alone. The results provided important implications for developing models to scale geochemical/biogeochemical reactions.« less

Diffusive dynamics of nanoparticles in ultra-confined media

DOE PAGES

Jacob, Jack Deodato; Conrad, Jacinta; Krishnamoorti, Ramanan; ...

2015-08-10

Differential dynamic microscopy (DDM) was used to investigate the diffusive dynamics of nanoparticles of diameter 200 400 nm that were strongly confined in a periodic square array of cylindrical nanoposts. The minimum distance between posts was 1.3 5 times the diameter of the nanoparticles. The image structure functions obtained from the DDM analysis were isotropic and could be fit by a stretched exponential function. The relaxation time scaled diffusively across the range of wave vectors studied, and the corresponding scalar diffusivities decreased monotonically with increased confinement. The decrease in diffusivity could be described by models for hindered diffusion that accountedmore » for steric restrictions and hydrodynamic interactions. The stretching exponent decreased linearly as the nanoparticles were increasingly confined by the posts. Altogether, these results are consistent with a picture in which strongly confined nanoparticles experience a heterogeneous spatial environment arising from hydrodynamics and volume exclusion on time scales comparable to cage escape, leading to multiple relaxation processes and Fickian but non-Gaussian diffusive dynamics.« less

Multidiffusion mechanisms for noble gases (He, Ne, Ar) in silicate glasses and melts in the transition temperature domain: Implications for glass polymerization

NASA Astrophysics Data System (ADS)

Amalberti, Julien; Burnard, Pete; Laporte, Didier; Tissandier, Laurent; Neuville, Daniel R.

2016-01-01

Noble gases are ideal probes to study the structure of silicate glasses and melts as the modifications of the silicate network induced by the incorporation of noble gases are negligible. In addition, there are systematic variations in noble gas atomic radii and several noble gas isotopes with which the influence of the network itself on diffusion may be investigated. Noble gases are therefore ideally suited to constrain the time scales of magma degassing and cooling. In order to document noble gas diffusion behavior in silicate glass, we measured the diffusivities of three noble gases (4He, 20Ne and 40Ar) and the isotopic diffusivities of two Ar isotopes (36Ar and 40Ar) in two synthetic basaltic glasses (G1 and G2; 20Ne and 36Ar were only measured in sample G1). These new diffusion results are used to re-interpret time scales of the acquisition of fractionated atmospheric noble gas signatures in pumices. The noble gas bearing glasses were synthesized by exposing the liquids to high noble gas partial pressures at high temperature and pressure (1750-1770 K and 1.2 GPa) in a piston-cylinder apparatus. Diffusivities were measured by step heating the glasses between 423 and 1198 K and measuring the fraction of gas released at each temperature step by noble gas mass spectrometry. In addition we measured the viscosity of G1 between 996 and 1072 K in order to determine the precise glass transition temperature and to estimate network relaxation time scales. The results indicate that, to a first order, that the smaller the size of the diffusing atom, the greater its diffusivity at a given temperature: D(He) > D(Ne) > D(Ar) at constant T. Significantly, the diffusivities of the noble gases in the glasses investigated do not display simple Arrhenian behavior: there are well-defined departures from Arrhenian behavior which occur at lower temperatures for He than for Ne or Ar. We propose that the non-Arrhenian behavior of noble gases can be explained by structural modifications of the silicate network itself as the glass transition temperature is approached: as the available free volume (available site for diffusive jumps) is modified, noble gas diffusion is no longer solely temperature-activated but also becomes sensitive to the kinetics of network rearrangements. The non-Arrhenian behavior of noble gas diffusion close to Tg is well described by a modified Vogel-Tammann-Fulcher (VTF) equation: Finally, our step heating diffusion experiments suggest that at T close to Tg, noble gas isotopes may suffer kinetic fractionation at a degree larger than that predicted by Graham's law. In the case of 40Ar and 36Ar, the traditional assumption based on Graham's law is that the ratio D40Ar/D36Ar should be equal to 0.95 (the square root of the ratio of the mass of 36Ar over the mass of 40Ar). In our experiment with glass G1, D40Ar/D36Ar rapidly decreased with decreasing temperature, from near unity (0.98 ± 0.14) at T > 1040 K to 0.76 when close to Tg (T = 1003 K). Replicate experiments are needed to confirm the strong kinetic fractionation of heavy noble gases close to the transition temperature.

Simulating cosmic ray physics on a moving mesh

NASA Astrophysics Data System (ADS)

Pfrommer, C.; Pakmor, R.; Schaal, K.; Simpson, C. M.; Springel, V.

2017-03-01

We discuss new methods to integrate the cosmic ray (CR) evolution equations coupled to magnetohydrodynamics on an unstructured moving mesh, as realized in the massively parallel AREPO code for cosmological simulations. We account for diffusive shock acceleration of CRs at resolved shocks and at supernova remnants in the interstellar medium (ISM) and follow the advective CR transport within the magnetized plasma, as well as anisotropic diffusive transport of CRs along the local magnetic field. CR losses are included in terms of Coulomb and hadronic interactions with the thermal plasma. We demonstrate the accuracy of our formalism for CR acceleration at shocks through simulations of plane-parallel shock tubes that are compared to newly derived exact solutions of the Riemann shock-tube problem with CR acceleration. We find that the increased compressibility of the post-shock plasma due to the produced CRs decreases the shock speed. However, CR acceleration at spherically expanding blast waves does not significantly break the self-similarity of the Sedov-Taylor solution; the resulting modifications can be approximated by a suitably adjusted, but constant adiabatic index. In first applications of the new CR formalism to simulations of isolated galaxies and cosmic structure formation, we find that CRs add an important pressure component to the ISM that increases the vertical scaleheight of disc galaxies and thus reduces the star formation rate. Strong external structure formation shocks inject CRs into the gas, but the relative pressure of this component decreases towards halo centres as adiabatic compression favours the thermal over the CR pressure.

Measurement of the diffusion coefficient of acetone in succinonitrile at its melting point

NASA Technical Reports Server (NTRS)

Chopra, M. A.; Glicksman, M. E.; Singh, N. B.

1988-01-01

The diffusion coefficient of acetone in liquid succinonitrile at 331.1 K was determined using the method of McBain and Dawson (1935). Only dilute mixtures of SCN-acetone were studied. The interdiffusion constant was determined to be 0.0000127 sq cm/s and was essentially independent of the acetone concentration over the range investigated (0.5 to 18 mol pct acetone).

Mean-cluster approach indicates cell sorting time scales are determined by collective dynamics

NASA Astrophysics Data System (ADS)

Beatrici, Carine P.; de Almeida, Rita M. C.; Brunnet, Leonardo G.

2017-03-01

Cell migration is essential to cell segregation, playing a central role in tissue formation, wound healing, and tumor evolution. Considering random mixtures of two cell types, it is still not clear which cell characteristics define clustering time scales. The mass of diffusing clusters merging with one another is expected to grow as td /d +2 when the diffusion constant scales with the inverse of the cluster mass. Cell segregation experiments deviate from that behavior. Explanations for that could arise from specific microscopic mechanisms or from collective effects, typical of active matter. Here we consider a power law connecting diffusion constant and cluster mass to propose an analytic approach to model cell segregation where we explicitly take into account finite-size corrections. The results are compared with active matter model simulations and experiments available in the literature. To investigate the role played by different mechanisms we considered different hypotheses describing cell-cell interaction: differential adhesion hypothesis and different velocities hypothesis. We find that the simulations yield normal diffusion for long time intervals. Analytic and simulation results show that (i) cluster evolution clearly tends to a scaling regime, disrupted only at finite-size limits; (ii) cluster diffusion is greatly enhanced by cell collective behavior, such that for high enough tendency to follow the neighbors, cluster diffusion may become independent of cluster size; (iii) the scaling exponent for cluster growth depends only on the mass-diffusion relation, not on the detailed local segregation mechanism. These results apply for active matter systems in general and, in particular, the mechanisms found underlying the increase in cell sorting speed certainly have deep implications in biological evolution as a selection mechanism.

Desorption kinetics of ciprofloxacin in municipal biosolids determined by diffusion gradient in thin films.

PubMed

D'Angelo, E; Starnes, D

2016-12-01

Ciprofloxacin (CIP) is a commonly-prescribed antibiotic that is largely excreted by the body, and is often found at elevated concentrations in treated sewage sludge (biosolids) at municipal wastewater treatment plants. When biosolids are applied to soils, they could release CIP to surface runoff, which could adversely affect growth of aquatic organisms that inhabit receiving water bodies. The hazard risk largely depends on the amount of antibiotic in the solid phase that can be released to solution (labile CIP), its diffusion coefficient, and sorption/desorption exchange rates in biosolids particles. In this study, these processes were evaluated in a Class A Exceptional Quality Biosolids using a diffusion gradient in thin films (DGT) sampler that continuously removed CIP from solution, which induced desorption and diffusion in biosolids. Mass accumulation of antibiotic in the sampler over time was fit by a diffusion transport and exchange model available in the software tool 2D-DIFS to derive the distribution coefficient of labile CIP (K dl ) and sorption/desorption rate constants in the biosolids. The K dl was 13 mL g -1 , which equated to 16% of total CIP in the labile pool. Although the proportion of labile CIP was considerable, release rates to solution were constrained by slow desorption kinetics (desorption rate constant = 4 × 10 -6 s -1 ) and diffusion rate (effective diffusion coefficient = 6 × 10 -9  cm 2  s -1 . Studies are needed to investigate how changes in temperature, water content, pH and other physical and chemical characteristics can influence antibiotic release kinetics and availability and mobility in biosolid-amended soils. Copyright © 2016 Elsevier Ltd. All rights reserved.

Performance of the fixed-bed of granular activated carbon for the removal of pesticides from water supply.

PubMed

Alves, Alcione Aparecida de Almeida; Ruiz, Giselle Louise de Oliveira; Nonato, Thyara Campos Martins; Müller, Laura Cecilia; Sens, Maurício Luiz

2018-02-26

The application of a fixed bed adsorption column of granular activated carbon (FBAC-GAC), in the removal of carbaryl, methomyl and carbofuran at a concentration of 25 μg L -1 for each carbamate, from the public water supply was investigated. For the determination of the presence of pesticides in the water supply, the analytical technique of high-performance liquid chromatography with post-column derivatization was used. Under conditions of constant diffusivity, the FBAC-GAC was saturated after 196 h of operation on a pilot scale. The exhaust rate of the granular activated carbon (GAC) in the FBAC-GAC until the point of saturation was 0.02 kg GAC m -3 of treated water. By comparing a rapid small-scale column test and FBAC-GAC, it was confirmed that the predominant intraparticle diffusivity in the adsorption column was constant diffusivity. Based on the results obtained on a pilot scale, it was possible to estimate the values to be applied in the FBAC-GAC (full scale) to remove the pesticides, which are particle size with an average diameter of 1.5 mm GAC; relationship between the internal diameter of the column and the average diameter of GAC ≥50 in order to avoid preferential flow near the adsorption column wall; surface application rate 240 m 3  m -2  d -1 and an empty bed contact time of 3 min. BV: bed volume; CD: constant diffusivity; EBCT: empty bed contact time; FBAC-GAC: fixed bed adsorption column of granular activated carbon; GAC: granular activated carbon; MPV: maximum permitted values; NOM: natural organic matter; PD: proportional diffusivity; pH PCZ : pH of the zero charge point; SAR: surface application rate; RSSCT: rapid small-scale column test; WTCS: water treated conventional system.

Uncertainty analysis of multi-rate kinetics of uranium desorption from sediments

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

Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.

2014-01-01

A multi-rate expression for uranyl [U(VI)] surface complexation reactions has been proposed to describe diffusion-limited U(VI) sorption/desorption in heterogeneous subsurface sediments. An important assumption in the rate expression is that its rate constants follow a certain type probability distribution. In this paper, a Bayes-based, Differential Evolution Markov Chain method was used to assess the distribution assumption and to analyze parameter and model structure uncertainties. U(VI) desorption from a contaminated sediment at the US Hanford 300 Area, Washington was used as an example for detail analysis. The results indicated that: 1) the rate constants in the multi-rate expression contain uneven uncertaintiesmore » with slower rate constants having relative larger uncertainties; 2) the lognormal distribution is an effective assumption for the rate constants in the multi-rate model to simualte U(VI) desorption; 3) however, long-term prediction and its uncertainty may be significantly biased by the lognormal assumption for the smaller rate constants; and 4) both parameter and model structure uncertainties can affect the extrapolation of the multi-rate model with a larger uncertainty from the model structure. The results provide important insights into the factors contributing to the uncertainties of the multi-rate expression commonly used to describe the diffusion or mixing-limited sorption/desorption of both organic and inorganic contaminants in subsurface sediments.« less

A novel method for computing effective diffusivity: Application to helium implanted α-Fe thin films

NASA Astrophysics Data System (ADS)

Dunn, Aaron; Agudo-Merida, Laura; Martin-Bragado, Ignacio; McPhie, Mathieu; Cherkaoui, Mohammed; Capolungo, Laurent

2014-05-01

The effective diffusivity of helium in thin iron films is quantified using spatially resolved stochastic cluster dynamics and object kinetic Monte Carlo simulations. The roles of total displacement dose (in DPA), damage rate, helium to DPA ratio, layer thickness, and damage type (cascade damage vs Frenkel pair implantation) on effective He diffusivity are investigated. Helium diffusivity is found to decrease with increasing total damage and decreasing damage rate. Arrhenius plots show strongly increased helium diffusivity at high temperatures, high total implantation, and low implantation rates due to decreased vacancy and vacancy cluster concentrations. At low temperatures, effective diffusivity is weakly dependent on foil thickness while at high temperatures, narrower foils prevent defect accumulation by releasing all defects at the free surfaces. Helium to DPA ratio is not shown to strongly change helium diffusivity in the range of irradiation conditions simulated. Frenkel pair implantation is shown to cause higher effective diffusivity and more complex diffusion mechanisms than cascade implantation. The results of these simulations indicate that the differences in damage rates between implantation experiments and fission or fusion environments may result in differences in the final microstructure.

Rainfall-Driven Diffusive Hydrograph and Runoff Model for Two Sub-Basins within the Arroyo Colorado in South Texas.

NASA Astrophysics Data System (ADS)

Ball, M. C.; Al-Qudah, O.; Jones, K.

2017-12-01

The Arroyo Colorado, located within the Rio Grande Valley of South Texas, has been on the list for the State of Texas's most impaired rivers since the 1990's. Few models for the watershed discharge and contaminates transport have been developed, but all require specialized understanding of modeling and input data which must either be assumed, estimated or which is difficult, time-consuming and expensive to collect. It makes sense to see if a general, simpler `catchment-scale' lumping model would be feasible to model water discharge along the Arroyo. Due to its simplicity and the hypothesized diffusive nature of the drainage in the alluvial floodplain deposits of the Arroyo watershed, the Criss and Winston model was chosen for this study. Hydrographs were characterized, clearly demonstrating that the discharge to the Arroyo is greatly affected by precipitation, and which provided clear rain events for evaluation: 62 rain events over a ten-year time span (2007 - 2017) were selected. Best fit curves using the Criss and Winston lag time were plotted, but better fitting curves were created by modifying the Criss and Winston lag time which improved the fit for the rising limb portion of the hydrograph but had no effect on the receding limb portion of the graph. This model provided some insights into the nature of water transport along the Arroyo within two separate sub-basins: El Fuste and Harlingen. The value for the apparent diffusivity constant "b", a constant which encompasses all diffusive characteristics of the watershed or sub-basins in the watershed (i.e. the lumping constant), was calculated to be 0.85 and 0.93 for El Fuste and Harlingen, respectively, indicating that each sub-basin within the watershed is somewhat unique. Due to the lumping nature of the "b" constant, no specific factor can be attributed to this difference. More research could provide additional insight. It is suggested that water diffusion takes longer in the Harlingen sub-basin (larger "b") not only because its sub-basin is larger than El Fuste's, but also because Harlingen is a larger city with more impervious surfaces and a more developed stormwater distribution system - all of which likely delay the time it takes rain to percolate into the ground.

Semi-automated in vivo solid-phase microextraction sampling and the diffusion-based interface calibration model to determine the pharmacokinetics of methoxyfenoterol and fenoterol in rats.

PubMed

Yeung, Joanne Chung Yan; de Lannoy, Inés; Gien, Brad; Vuckovic, Dajana; Yang, Yingbo; Bojko, Barbara; Pawliszyn, Janusz

2012-09-12

In vivo solid-phase microextraction (SPME) can be used to sample the circulating blood of animals without the need to withdraw a representative blood sample. In this study, in vivo SPME in combination with liquid-chromatography tandem mass spectrometry (LC-MS/MS) was used to determine the pharmacokinetics of two drug analytes, R,R-fenoterol and R,R-methoxyfenoterol, administered as 5 mg kg(-1) i.v. bolus doses to groups of 5 rats. This research illustrates, for the first time, the feasibility of the diffusion-based calibration interface model for in vivo SPME studies. To provide a constant sampling rate as required for the diffusion-based interface model, partial automation of the SPME sampling of the analytes from the circulating blood was accomplished using an automated blood sampling system. The use of the blood sampling system allowed automation of all SPME sampling steps in vivo, except for the insertion and removal of the SPME probe from the sampling interface. The results from in vivo SPME were compared to the conventional method based on blood withdrawal and sample clean up by plasma protein precipitation. Both whole blood and plasma concentrations were determined by the conventional method. The concentrations of methoxyfenoterol and fenoterol obtained by SPME generally concur with the whole blood concentrations determined by the conventional method indicating the utility of the proposed method. The proposed diffusion-based interface model has several advantages over other kinetic calibration models for in vivo SPME sampling including (i) it does not require the addition of a standard into the sample matrix during in vivo studies, (ii) it is simple and rapid and eliminates the need to pre-load appropriate standard onto the SPME extraction phase and (iii) the calibration constant for SPME can be calculated based on the diffusion coefficient, extraction time, fiber length and radius, and size of the boundary layer. In the current study, the experimental calibration constants of 338.9±30 mm(-3) and 298.5±25 mm(-3) are in excellent agreement with the theoretical calibration constants of 307.9 mm(-3) and 316.0 mm(-3) for fenoterol and methoxyfenoterol respectively. Copyright © 2012 Elsevier B.V. All rights reserved.

Two-photon time-lapse microscopy of BODIPY-cholesterol reveals anomalous sterol diffusion in chinese hamster ovary cells

PubMed Central

2012-01-01

Background Cholesterol is an important membrane component, but our knowledge about its transport in cells is sparse. Previous imaging studies using dehydroergosterol (DHE), an intrinsically fluorescent sterol from yeast, have established that vesicular and non-vesicular transport modes contribute to sterol trafficking from the plasma membrane. Significant photobleaching, however, limits the possibilities for in-depth analysis of sterol dynamics using DHE. Co-trafficking studies with DHE and the recently introduced fluorescent cholesterol analog BODIPY-cholesterol (BChol) suggested that the latter probe has utility for prolonged live-cell imaging of sterol transport. Results We found that BChol is very photostable under two-photon (2P)-excitation allowing the acquisition of several hundred frames without significant photobleaching. Therefore, long-term tracking and diffusion measurements are possible. Two-photon temporal image correlation spectroscopy (2P-TICS) provided evidence for spatially heterogeneous diffusion constants of BChol varying over two orders of magnitude from the cell interior towards the plasma membrane, where D ~ 1.3 μm2/s. Number and brightness (N&B) analysis together with stochastic simulations suggest that transient partitioning of BChol into convoluted membranes slows local sterol diffusion. We observed sterol endocytosis as well as fusion and fission of sterol-containing endocytic vesicles. The mobility of endocytic vesicles, as studied by particle tracking, is well described by a model for anomalous subdiffusion on short time scales with an anomalous exponent α ~ 0.63 and an anomalous diffusion constant of Dα = 1.95 x 10-3 μm2/sα. On a longer time scale (t > ~5 s), a transition to superdiffusion consistent with slow directed transport with an average velocity of v ~ 6 x 10-3 μm/s was observed. We present an analytical model that bridges the two regimes and fit this model to vesicle trajectories from control cells and cells with disrupted microtubule or actin filaments. Both treatments reduced the anomalous diffusion constant and the velocity by ~40-50%. Conclusions The mobility of sterol-containing vesicles on the short time scale could reflect dynamic rearrangements of the cytoskeleton, while directed transport of sterol vesicles occurs likely along both, microtubules and actin filaments. Spatially varying anomalous diffusion could contribute to fine-tuning and local regulation of intracellular sterol transport. PMID:23078907

Dynamics and mass transport of solutal convection in a closed porous media system

NASA Astrophysics Data System (ADS)

Wen, Baole; Akhbari, Daria; Hesse, Marc

2016-11-01

Most of the recent studies of CO2 sequestration are performed in open systems where the constant partial pressure of CO2 in the vapor phase results in a time-invariant saturated concentration of CO2 in the brine (Cs). However, in some closed natural CO2 reservoirs, e.g., Bravo Dome in New Mexico, the continuous dissolution of CO2 leads to a pressure drop in the gas that is accompanied by a reduction of Cs and thereby affects the dynamics and mass transport of convection in the brine. In this talk, I discuss the characteristics of convective CO2 dissolution in a closed system. The gas is assumed to be ideal and its solubility given by Henry's law. An analytical solution shows that the diffusive base state is no longer self-similar and that diffusive mass transfer declines rapidly. Scaling analysis reveals that the volume ratio of brine and gas η determines the behavior of the system. DNS show that no constant flux regime exists for η > 0 nevertheless, the quantity F /Cs2 remains constant, where F is the dissolution flux. The onset time is only affected by η when the Rayleigh number Ra is small. In this case, the drop in Cs during the initial diffusive regime significantly reduces the effective Ra and therefore delays the onset.

Mapping trace element distribution in fossil teeth and bone with LA-ICP-MS

NASA Astrophysics Data System (ADS)

Hinz, E. A.; Kohn, M. J.

2009-12-01

Trace element profiles were measured in fossil bones and teeth from the late Pleistocene (c. 25 ka) Merrell locality, Montana, USA, by using laser-ablation ICP-MS. Laser-ablation ICP-MS can collect element counts along predefined tracks on a sample’s surface using a constant ablation speed allowing for rapid spatial sampling of element distribution. Key elements analyzed included common divalent cations (e.g. Sr, Zn, Ba), a suite of REE (La, Ce, Nd, Sm, Eu, Yb), and U, in addition to Ca for composition normalization and standardization. In teeth, characteristic diffusion penetration distances for all trace elements are at least a factor of 4 greater in traverses parallel to the dentine-enamel interface (parallel to the growth axis of the tooth) than perpendicular to the interface. Multiple parallel traverses in sections parallel and perpendicular to the tooth growth axis were transformed into trace element maps, and illustrate greater uptake of all trace elements along the central axis of dentine compared to areas closer to enamel, or within the enamel itself. Traverses in bone extending from the external surface, through the thickness of cortical bone and several mm into trabecular bone show major differences in trace element uptake compared to teeth: U and Sr are homogeneous, whereas all REE show a kinked profile with high concentrations on outer surfaces that decrease by several orders of magnitude within a few mm inward. The Eu anomaly increases uniformly from the outer edge of bone inward, whereas the Ce anomaly decreases slightly. These observations point to major structural anisotropies in trace element transport and uptake during fossilization, yet transport and uptake of U and REE are not resolvably different. In contrast, transport and uptake of U in bone must proceed orders of magnitude faster than REE as U is homogeneous whereas REE exhibit strong gradients. The kinked REE profiles in bone unequivocally indicate differential transport rates, consistent with a double-medium diffusion model in which microdomains with slow diffusivities are bounded by fast-diffusing pathways.

Overall adsorption rate of metronidazole, dimetridazole and diatrizoate on activated carbons prepared from coffee residues and almond shells.

PubMed

Flores-Cano, J V; Sánchez-Polo, M; Messoud, J; Velo-Gala, I; Ocampo-Pérez, R; Rivera-Utrilla, J

2016-03-15

This study analyzed the overall adsorption rate of metronidazole, dimetridazole, and diatrizoate on activated carbons prepared from coffee residues and almond shells. It was also elucidated whether the overall adsorption rate was controlled by reaction on the adsorbent surface or by intraparticle diffusion. Experimental data of the pollutant concentration decay curves as a function of contact time were interpreted by kinetics (first- and second-order) and diffusion models, considering external mass transfer, surface and/or pore volume diffusion, and adsorption on an active site. The experimental data were better interpreted by a first-order than second-order kinetic model, and the first-order adsorption rate constant varied linearly with respect to the surface area and total pore volume of the adsorbents. According to the diffusion model, the overall adsorption rate is governed by intraparticle diffusion, and surface diffusion is the main mechanism controlling the intraparticle diffusion, representing >90% of total intraparticle diffusion. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effects of Shapes of Solute Molecules on Diffusion: A Study of Dependences on Solute Size, Solvent, and Temperature.

PubMed

Chan, T C; Li, H T; Li, K Y

2015-12-24

Diffusivities of basically linear, planar, and spherical solutes at infinite dilution in various solvents are studied to unravel the effects of solute shapes on diffusion. On the basis of the relationship between the reciprocal of diffusivity and the molecular volume of solute molecules with similar shape in a given solvent at constant temperature, the diffusivities of solutes of equal molecular volume but different shapes are evaluated and the effects due to different shapes of two equal-sized solute molecules on diffusion are determined. It is found that the effects are dependent on the size of the solute pairs studied. Evidence of the dependence of the solute-shape effects on solvent properties is also demonstrated and discussed. Here, some new diffusion data of aromatic compounds in methanol at different temperatures are reported. The result for methanol in this study indicates that the effects of solute shape on diffusivity are only weakly dependent on temperature.

Regulation of respiration in brain mitochondria and synaptosomes: restrictions of ADP diffusion in situ, roles of tubulin, and mitochondrial creatine kinase.

PubMed

Monge, Claire; Beraud, Nathalie; Kuznetsov, Andrey V; Rostovtseva, Tatiana; Sackett, Dan; Schlattner, Uwe; Vendelin, Marko; Saks, Valdur A

2008-11-01

The role of ubiquitous mitochondrial creatine kinase (uMtCK) reaction in regulation of mitochondrial respiration was studied in purified preparations of rat brain synaptosomes and mitochondria. In permeabilized synaptosomes, apparent Km for exogenous ADP, Km (ADP), in regulation of respiration in situ was rather high (110 +/- 11 microM) in comparison with isolated brain mitochondria (9 +/- 1 microM). This apparent Km for ADP observed in isolated mitochondria in vitro dramatically increased to 169 +/- 52 microM after their incubation with 1 muM of dimeric tubulin showing that in rat brain, particularly in synaptosomes, mitochondrial outer membrane permeability for ADP, and ATP may be restricted by tubulin binding to voltage dependent anion channel (VDAC). On the other hand, in synaptosomes apparent Km (ADP) decreased to 25 +/- 1 microM in the presence of 20 mM creatine. To fully understand this effect of creatine on kinetics of respiration regulation, complete kinetic analysis of uMtCK reaction in isolated brain mitochondria was carried out. This showed that oxidative phosphorylation specifically altered only the dissociation constants for MgATP, by decreasing that from ternary complex MtCK.Cr.MgATP (K (a)) from 0.13 +/- 0.02 to 0.018 +/- 0.007 mM and that from binary complex MtCK.MgATP (K (ia)) from 1.1 +/- 0.29 mM to 0.17 +/- 0.07 mM. Apparent decrease of dissociation constants for MgATP reflects effective cycling of ATP and ADP between uMtCK and adenine nucleotide translocase (ANT). These results emphasize important role and various pathophysiological implications of the phosphocreatine-creatine kinase system in energy transfer in brain cells, including synaptosomes.

Theory of bi-molecular association dynamics in 2D for accurate model and experimental parameterization of binding rates

PubMed Central

Yogurtcu, Osman N.; Johnson, Margaret E.

2015-01-01

The dynamics of association between diffusing and reacting molecular species are routinely quantified using simple rate-equation kinetics that assume both well-mixed concentrations of species and a single rate constant for parameterizing the binding rate. In two-dimensions (2D), however, even when systems are well-mixed, the assumption of a single characteristic rate constant for describing association is not generally accurate, due to the properties of diffusional searching in dimensions d ≤ 2. Establishing rigorous bounds for discriminating between 2D reactive systems that will be accurately described by rate equations with a single rate constant, and those that will not, is critical for both modeling and experimentally parameterizing binding reactions restricted to surfaces such as cellular membranes. We show here that in regimes of intrinsic reaction rate (ka) and diffusion (D) parameters ka/D > 0.05, a single rate constant cannot be fit to the dynamics of concentrations of associating species independently of the initial conditions. Instead, a more sophisticated multi-parametric description than rate-equations is necessary to robustly characterize bimolecular reactions from experiment. Our quantitative bounds derive from our new analysis of 2D rate-behavior predicted from Smoluchowski theory. Using a recently developed single particle reaction-diffusion algorithm we extend here to 2D, we are able to test and validate the predictions of Smoluchowski theory and several other theories of reversible reaction dynamics in 2D for the first time. Finally, our results also mean that simulations of reactive systems in 2D using rate equations must be undertaken with caution when reactions have ka/D > 0.05, regardless of the simulation volume. We introduce here a simple formula for an adaptive concentration dependent rate constant for these chemical kinetics simulations which improves on existing formulas to better capture non-equilibrium reaction dynamics from dilute to dense systems. PMID:26328828

Measurement of radon diffusion in polyethylene based on alpha detection

NASA Astrophysics Data System (ADS)

Rau, Wolfgang

2012-02-01

Radon diffusion in different materials has been measured in the past. Usually the diffusion measurements are based on a direct determination of the amount of radon that diffuses through a thin layer of material. Here we present a method based on the measurement of the radon daughter products which are deposited inside the material. Looking at the decay of 210Po allows us to directly measure the exponential diffusion profile characterized by the diffusion length. In addition we can determine the solubility of radon in PE. We also describe a second method to determine the diffusion constant based on the short-lived radon daughter products 218Po and 214Po, using the identical experimental setup. Measurements for regular polyethylene (PE) and High Molecular Weight Polyethylene (HMWPE) yielded diffusion lengths of (1.3±0.3) mm and (0.8±0.2) mm and solubilities of 0.5±0.1 and 0.7±0.2, respectively, for the first method; the diffusion lengths extracted from the second method are noticeably larger which may be caused by different experimental conditions during diffusion.

Thermal diffusivity of rhyolitic glasses and melts: effects of temperature, crystals and dissolved water

NASA Astrophysics Data System (ADS)

Romine, William L.; Whittington, Alan G.; Nabelek, Peter I.; Hofmeister, Anne M.

2012-12-01

Thermal diffusivity ( D) was measured using laser-flash analysis on pristine and remelted obsidian samples from Mono Craters, California. These high-silica rhyolites contain between 0.013 and 1.10 wt% H2O and 0 to 2 vol% crystallites. At room temperature, D glass varies from 0.63 to 0.68 mm2 s-1, with more crystalline samples having higher D. As T increases, D glass decreases, approaching a constant value of ˜0.55 mm2 s-1 near 700 K. The glass data are fit with a simple model as an exponential function of temperature and a linear function of crystallinity. Dissolved water contents up to 1.1 wt% have no statistically significant effect on the thermal diffusivity of the glass. Upon crossing the glass transition, D decreases rapidly near ˜1,000 K for the hydrous melts and ˜1,200 K for anhydrous melts. Rhyolitic melts have a D melt of ˜0.51 mm2 s-1. Thermal conductivity ( k = D· ρ· C P) of rhyolitic glass and melt increases slightly with T because heat capacity ( C P) increases with T more strongly than density ( ρ) and D decrease. The thermal conductivity of rhyolitic melts is ˜1.5 W m-1 K-1, and should vary little over the likely range of magmatic temperatures and water contents. These values of D and k are similar to those of major crustal rock types and granitic protoliths at magmatic temperatures, suggesting that changes in thermal properties accompanying partial melting of the crust should be relatively minor. Numerical models of shallow rhyolite intrusions indicate that the key difference in thermal history between bodies that quench to obsidian, and those that crystallize, results from the release of latent heat of crystallization. Latent heat release enables bodies that crystallize to remain at high temperatures for much longer times and cool more slowly than glassy bodies. The time to solidification is similar in both cases, however, because solidification requires cooling through the glass transition in the first case, and cooling only to the solidus in the second.

Gelatin-hydroxypropyl methylcellulose water-in-water emulsions as a new bio-based packaging material.

PubMed

Esteghlal, Sara; Niakosari, Mehrdad; Hosseini, Seyed Mohammad Hashem; Mesbahi, Gholam Reza; Yousefi, Gholam Hossein

2016-05-01

Gelatin and hydroxypropyl methylcellulose (HPMC) are two incompatible and immiscible biopolymers which cannot form homogeneous composite films using usual methods. In this study, to prevent phase separation, gelatin-HPMC water-in-water (W/W) emulsion was utilized to from transparent composite films by entrapment the HPMC dispersed droplets in gelatin continuous network. The physicochemical and mechanical properties of emulsion-based films containing different amounts (5-30%) of dispersed phase were determined and compared with those of individual polymer-based films. Incorporating HPMC into W/W emulsion-based films had no significant effect on the tensile strength. The flexibility of composite films decreased at HPMC concentrations below 20%. The depletion layer at the droplets interface reduced the diffusion of water vapor molecules because of its hydrophobic nature, so the water vapor permeability remained constant. Increasing the HPMC content in the emulsion films increased the swelling and decreased the transparency. The entrapment of HPMC in continuous gelatin phase decreased its solubility. Therefore, W/W emulsions are capable of holding two incompatible polymers alongside each other within a homogeneous film network without weakening the physical properties. Copyright © 2016 Elsevier B.V. All rights reserved.

Unsaturated flow and transport through a fault embedded in fractured welded tuff

USGS Publications Warehouse

Salve, Rohit; Liu, Hui‐Hai; Cook, Paul; Czarnomski, Atlantis; Hu, Qinhong; Hudson, David

2004-01-01

To evaluate the importance of matrix diffusion as a mechanism for retarding radionuclide transport in the vicinity of a fault located in unsaturated fractured rock, we carried out an in situ field experiment in the Exploratory Studies Facility at Yucca Mountain, Nevada. This experiment involved the release of ∼82,000 L of water over a period of 17 months directly into a near‐vertical fault under both constant positive head (at ∼0.04 m) and decreasing fluxes. A mix of conservative tracers (pentafluorobenzoic acid (PFBA) and bromide (applied in the form of lithium bromide)) was released along the fault over a period of 9 days, 7 months after the start of water release along the fault. As water was released into the fault, seepage rates were monitored in a large cavity excavated below the test bed. After the release of tracers, seepage water was continuously collected from three locations and analyzed for the injected tracers. Observations of bromide concentrations in seepage water during the early stages of the experiment and bromide and PFBA concentrations in the seepage water indicate the significant effects of matrix diffusion on transport through a fault embedded in fractured, welded rock.

Non-uniform lithium-ion migration on micrometre scale for garnet- and NASICON-type solid electrolytes studied by 7Li PGSE-NMR diffusion spectroscopy.

PubMed

Hayamizu, Kikuko; Seki, Shiro; Haishi, Tomoyuki

2018-06-21

The migration behaviours of Li+ in three garnet- and one NASICON-type solid oxide electrolytes were studied on the micrometre scale by pulsed-gradient spin-echo (PGSE) 7Li NMR diffusion spectroscopy to clarify common and specific characteristics of each electrolyte. In these solid electrolytes, clear evidences of grain boundary effects in the diffusion of Li+ were not observed. The Li+ diffusion constants were dependent on parameters such as observation time (Δ) and pulsed field gradient (PFG) strength (g) for all the studied inorganic solid electrolytes. For low Δ values, Li+ ions underwent collisions and diffractions with diffraction distance Rdiffraction [μm]. The apparent Li+ diffusion constants (Dapparent [m2 s-1]) exhibited distributions in a wide range. In this paper, we introduced the apparent diffusion radius, rradius [μm], and compared it with Rdiffraction and mean square displacement (MSD) [μm]; the lengths of these distances were of the micrometre order (10-6 m). The relations between the values of rradius, Rdiffraction and MSD suggested that the migration behaviours of Li+ on the micrometre scale were complicated. Using high Δ and high g values, we obtained an equilibrated value of DLi. The temperature dependences of the number of carrier ions were estimated from the DLi values and ionic conductivities in the four solid oxide electrolytes. For simple comparison and reference, the data of DLi and ionic conductivity of LiPF6 in 1 M solution of propylene carbonate were added.

Two-dimensional single-shot diffusion-weighted stimulated EPI with reduced FOV for ultrahigh-b radial diffusion-weighted imaging of spinal cord.

PubMed

Sapkota, Nabraj; Shi, Xianfeng; Shah, Lubdha M; Bisson, Erica F; Rose, John W; Jeong, Eun-Kee

2017-06-01

High-resolution diffusion-weighted imaging (DWI) of the spinal cord (SC) is problematic because of the small cross-section of the SC and the large field inhomogeneity. Obtaining the ultrahigh-b DWI poses a further challenge. The purpose of the study was to design and validate two-dimensional (2D) single-shot diffusion-weighted stimulated echo planar imaging with reduced field of view (2D ss-DWSTEPI-rFOV) for ultrahigh-b radial DWI (UHB-rDWI) of the SC. A novel time-efficient 2D ss-DWSTEPI-rFOV sequence was developed based on the stimulated echo sequence. Reduced-phase field of view was obtained by using two slice-selective 90 ° radiofrequency pulses in the presence of the orthogonal slice selection gradients. The sequence was validated on a cylindrical phantom and demonstrated on SC imaging. Ultrahigh-b radial diffusion-weighted ( bmax = 7300 s/mm2) images of the SC with greatly reduced distortion were obtained. The exponential plus constant fitting of the diffusion-decay curve estimated the constant fraction (restricted water fraction) as 0.36 ± 0.05 in the SC white matter. A novel 2D ss-DWSTEPI-rFOV sequence has been designed and demonstrated for high-resolution UHB-rDWI of localized anatomic structures with significantly reduced distortion induced by nonlinear static field inhomogeneity. Magn Reson Med 77:2167-2173, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Vertical length scale selection for pancake vortices in strongly stratified viscous fluids

NASA Astrophysics Data System (ADS)

Godoy-Diana, Ramiro; Chomaz, Jean-Marc; Billant, Paul

2004-04-01

The evolution of pancake dipoles of different aspect ratio is studied in a stratified tank experiment. Two cases are reported here for values of the dipole initial aspect ratio alpha_0 = L_v/L_h (where L_v and L_h are vertical and horizontal length scales, respectively) of alpha_0 = 0.4 (case I) and alpha_0 = 1.2 (case II). In the first case, the usual decay scenario is observed where the dipole diffuses slowly with a growing thickness and a decaying circulation. In case II, we observed a regime where the thickness of the dipole decreases and the circulation in the horizontal mid-plane of the vortices remains constant. We show that this regime where the vertical length scale decreases can be explained by the shedding of two boundary layers at the top and bottom of the dipole that literally peel off vorticity layers. Horizontal advection and vertical diffusion cooperate in this regime and the decrease towards the viscous vertical length scale delta = L_hRe(-1/2) occurs on a time scale alpha_0 Re(1/2) T_A, T_A being the advection time L_h/U. From a scaling analysis of the equations for a stratified viscous fluid in the Boussinesq approximation, two dominant balances depending on the parameter R = ReF_h(2) are discussed, where F_h = U/NL_h is the horizontal Froude number and Re = UL_h/nu is the Reynolds number, U, N and nu being, respectively, the translation speed of the dipole, the Brunt Väisälä frequency and the kinematic viscosity. When R≫ 1 the vertical length scale is determined by buoyancy effects to be of order L_b = U/N. The experiments presented in this paper pertain to the case of small R, where viscous effects govern the selection of the vertical length scale. We show that if initially L_v ≤ delta, the flow diffuses on the vertical (case I), while if L_v ≫ delta (case II), vertically sheared horizontal advection decreases the vertical length scale down to delta. This viscous regime may explain results from experiments and numerical simulations on the late evolution of stratified flows where the decay is observed to be independent of the buoyancy frequency N.

Diffusion-controlled interface kinetics-inclusive system-theoretic propagation models for molecular communication systems

NASA Astrophysics Data System (ADS)

Chude-Okonkwo, Uche A. K.; Malekian, Reza; Maharaj, B. T.

2015-12-01

Inspired by biological systems, molecular communication has been proposed as a new communication paradigm that uses biochemical signals to transfer information from one nano device to another over a short distance. The biochemical nature of the information transfer process implies that for molecular communication purposes, the development of molecular channel models should take into consideration diffusion phenomenon as well as the physical/biochemical kinetic possibilities of the process. The physical and biochemical kinetics arise at the interfaces between the diffusion channel and the transmitter/receiver units. These interfaces are herein termed molecular antennas. In this paper, we present the deterministic propagation model of the molecular communication between an immobilized nanotransmitter and nanoreceiver, where the emission and reception kinetics are taken into consideration. Specifically, we derived closed-form system-theoretic models and expressions for configurations that represent different communication systems based on the type of molecular antennas used. The antennas considered are the nanopores at the transmitter and the surface receptor proteins/enzymes at the receiver. The developed models are simulated to show the influence of parameters such as the receiver radius, surface receptor protein/enzyme concentration, and various reaction rate constants. Results show that the effective receiver surface area and the rate constants are important to the system's output performance. Assuming high rate of catalysis, the analysis of the frequency behavior of the developed propagation channels in the form of transfer functions shows significant difference introduce by the inclusion of the molecular antennas into the diffusion-only model. It is also shown that for t > > 0 and with the information molecules' concentration greater than the Michaelis-Menten kinetic constant of the systems, the inclusion of surface receptors proteins and enzymes in the models makes the system act like a band-stop filter over an infinite frequency range.

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

NASA Astrophysics Data System (ADS)

Williams, R. T.; Grim, Joel Q.; Li, Qi; Ucer, K. B.; Bizarri, G. A.; Kerisit, S.; Gao, Fei; Bhattacharya, P.; Tupitsyn, E.; Rowe, E.; Buliga, V. M.; Burger, A.

2013-09-01

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx to volume-based excitation density n (eh/cm3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This paper describes recent laser experiments, calculations, and numerical modeling of scintillator response.

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

DOE PAGES

Williams, R. T.; Grim, Joel Q.; Li, Qi; ...

2013-09-26

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx tomore » volume-based excitation density n (eh/cm 3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This study describes recent laser experiments, calculations, and numerical modeling of scintillator response.« less

Genipin diffusion and reaction into a gelatin matrix for tissue engineering applications.

PubMed

Montemurro, Francesca; De Maria, Carmelo; Orsi, Gianni; Ghezzi, Lisa; Tinè, Maria Rosaria; Vozzi, Giovanni

2017-04-01

Genipin is a natural low-toxic cross-linker for molecules with primary amino groups, and its use with collagen and gelatin has shown a great potential in tissue engineering applications. The fabrication of scaffolds with a well-organized micro and macro topology using additive manufacturing systems requires an accurate control of working parameters, such as reaction rate, gelling time, and diffusion constant. A polymeric system of 5% w/v gelatin in PBS with 2 mg/mL collagen solutions in a 1:1 weight ratio was used as template to perform measurements varying genipin concentration in a range of 0.1-1.5% w/w with respect to gelatin. In the first part of this work, the reaction rate of the polymeric system was estimated using a new colorimetric analysis of the reaction. Then its workability time, closely related to the gelling time, was evaluated thanks to rheological analysis: finally, the quantification of static and dynamic diffusion constants of genipin across nonreacting and reacting membranes, made respectively by agarose and gelatin, was performed. It was shown that the colorimetric analysis is a good indicator of the reaction progress. The gelling time depends on the genipin concentration, but a workability window of 40 min guaranteed up to 0.5% w/w genipin. The dynamic diffusion constant of genipin in the proposed polymeric system is in the order of magnitude of 10 -7 . The obtained results indicated the possibility to use the genipin, gelatin, and collagen, in the proposed concentrations, to build well-defined hydrogel scaffolds with both extrusion-based and 3D ink-jet system. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 473-480, 2017. © 2015 Wiley Periodicals, Inc.

Temperature-dependent thermal diffusivity of the Earth's crust and implications for magmatism.

PubMed

Whittington, Alan G; Hofmeister, Anne M; Nabelek, Peter I

2009-03-19

The thermal evolution of planetary crust and lithosphere is largely governed by the rate of heat transfer by conduction. The governing physical properties are thermal diffusivity (kappa) and conductivity (k = kapparhoC(P)), where rho denotes density and C(P) denotes specific heat capacity at constant pressure. Although for crustal rocks both kappa and k decrease above ambient temperature, most thermal models of the Earth's lithosphere assume constant values for kappa ( approximately 1 mm(2) s(-1)) and/or k ( approximately 3 to 5 W m(-1) K(-1)) owing to the large experimental uncertainties associated with conventional contact methods at high temperatures. Recent advances in laser-flash analysis permit accurate (+/-2 per cent) measurements on minerals and rocks to geologically relevant temperatures. Here we provide data from laser-flash analysis for three different crustal rock types, showing that kappa strongly decreases from 1.5-2.5 mm(2) s(-1) at ambient conditions, approaching 0.5 mm(2) s(-1) at mid-crustal temperatures. The latter value is approximately half that commonly assumed, and hot middle to lower crust is therefore a much more effective thermal insulator than previously thought. Above the quartz alpha-beta phase transition, crustal kappa is nearly independent of temperature, and similar to that of mantle materials. Calculated values of k indicate that its negative dependence on temperature is smaller than that of kappa, owing to the increase of C(P) with increasing temperature, but k also diminishes by 50 per cent from the surface to the quartz alpha-beta transition. We present models of lithospheric thermal evolution during continental collision and demonstrate that the temperature dependence of kappa and C(P) leads to positive feedback between strain heating in shear zones and more efficient thermal insulation, removing the requirement for unusually high radiogenic heat production to achieve crustal melting temperatures. Positive feedback between heating, increased thermal insulation and partial melting is predicted to occur in many tectonic settings, and in both the crust and the mantle, facilitating crustal reworking and planetary differentiation.

The impact of including spatially longitudinal heterogeneities of vessel oxygen content and vascular fraction in 3D tumor oxygenation models on predicted radiation sensitivity.

PubMed

Lagerlöf, Jakob H; Kindblom, Jon; Bernhardt, Peter

2014-04-01

Oxygen distribution models have been used to analyze the influences of oxygen tensions on tissue response after radiotherapy. These distributions are often generated assuming constant oxygen tension in the blood vessels. However, as red blood cells progress through the vessels, oxygen is continuously released into the plasma and the surrounding tissue, resulting in longitudinally varying oxygen levels in the blood vessels. In the present study, the authors investigated whether a tumor oxygenation model that incorporated longitudinally varying oxygen levels would provide different predictions of necrotic fractions and radiosensitivity compared to commonly used models with a constant oxygen pressure. Our models simulated oxygen diffusion based on a Green's function approach and oxygen consumption according to the Michaelis-Menten equation. The authors constructed tumor models with different vascular fractions (VFs), from which they generated depth oxygenation curves and a look-up table of oxygen pressure gradients. The authors evaluated models of spherical tumors of various sizes, from 1 to 10(4) mg. The authors compared the results from a model with constant vessel oxygen (CVO) pressure to those from models with longitudinal variations in oxygen saturation and either a constant VF (CVF) or variable VF (VVF) within the tumor tissue. The authors monitored the necrotic fractions, defined as tumor regions with an oxygen pressure below 1 mmHg. Tumor radiation sensitivity was expressed as D99, the homogeneous radiation dose required for a tumor control probability of 0.99. In the CVO saturation model, no necrosis was observed, and decreasing the VF could only decrease the D99 by up to 10%. Furthermore, the D99 vs VF dependence was similar for different tumor masses. Compared to the CVO model, the extended CVF and VVF models provided clearly different results, including pronounced effects of VF and tumor size on the necrotic fraction and D99, necrotic fractions ranging from 0% to 97%, and a maximal D99 increment of 57%. Only minor differences were observed between different vessel architectures, i.e., CVF vs VVF. In the smallest tumor with a low necrotic fraction, the D99 strictly decreased with increasing blood velocity. Increasing blood velocity also decreased the necrotic fraction in all tumor sizes. VF had the most profound influence on both the necrotic fraction and on D99. Our present analysis of necrotic formation and the impact of tumor oxygenation on D99 demonstrated the importance of including longitudinal variations in vessel oxygen content in tumor models. For small tumors, radiosensitivity was particularly dependent on VF and slightly dependent on the blood velocity and vessel arrangement. These dependences decreased with increasing tumor size, because the necrotic fraction also increased, thereby decreasing the number of viable tumor cells that required sterilization. The authors anticipate that the present model will be useful for estimating tumor oxygenation and radiation response in future detailed studies. © 2014 American Association of Physicists in Medicine.

Cometabolic degradation of ethyl mercaptan by phenol-utilizing Ralstonia eutropha in suspended growth and gas-recycling trickle-bed reactor.

PubMed

Sedighi, Mahsa; Zamir, Seyed Morteza; Vahabzadeh, Farzaneh

2016-01-01

The degradability of ethyl mercaptan (EM), by phenol-utilizing cells of Ralstonia eutropha, in both suspended and immobilized culture systems, was investigated in the present study. Free-cells experiments conducted at EM concentrations ranging from 1.25 to 14.42 mg/l, showed almost complete removal of EM at concentrations below 10.08 mg/l, which is much higher than the maximum biodegradable EM concentration obtained in experiments that did not utilize phenol as the primary substrate, i.e. 2.5 mg/l. The first-order kinetic rate constant (kSKS) for EM biodegradation by the phenol-utilizing cells (1.7 l/g biomass/h) was about 10 times higher than by cells without phenol utilization. Immobilized-cells experiments performed in a gas recycling trickle-bed reactor packed with kissiris particles at EM concentrations ranging from 1.6 to 36.9 mg/l, showed complete removal at all tested concentrations in a much shorter time, compared with free cells. The first-order kinetic rate constant (rmaxKs) for EM utilization was 0.04 l/h for the immobilized system compared to 0.06 for the suspended-growth culture, due to external mass transfer diffusion. Diffusion limitation was decreased by increasing the recycling-liquid flow rate from 25 to 65 ml/min. The removed EM was almost completely mineralized according to TOC and sulfate measurements. Shut down and starvation experiments revealed that the reactor could effectively handle the starving conditions and was reliable for full-scale application. Copyright © 2015 Elsevier Ltd. All rights reserved.

Efflux of drugs and solutes from brain: the interactive roles of diffusional transcapillary transport, bulk flow and capillary transporters.

PubMed

Groothuis, Dennis R; Vavra, Michael W; Schlageter, Kurt E; Kang, Eric W-Y; Itskovich, Andrea C; Hertzler, Shannon; Allen, Cathleen V; Lipton, Howard L

2007-01-01

We examined the roles of diffusion, convection and capillary transporters in solute removal from extracellular space (ECS) of the brain. Radiolabeled solutes (eight with passive distribution and four with capillary or cell transporters) were injected into the brains of rats (n=497) and multiple-time point experiments measured the amount remaining in brain as a function of time. For passively distributed compounds, there was a relationship between lipid:water solubility and total brain efflux:diffusional efflux, which dominated when k(p), the transcapillary efflux rate constant, was >10(0) h(-1); when 10(-1)

Biogeochemical cycles at the sulfate-methane transition zone (SMTZ) and geochemical characteristics of the pore fluids offshore southwestern Taiwan

NASA Astrophysics Data System (ADS)

Hu, Ching-Yi; Frank Yang, Tsanyao; Burr, George S.; Chuang, Pei-Chuan; Chen, Hsuan-Wen; Walia, Monika; Chen, Nai-Chen; Huang, Yu-Chun; Lin, Saulwood; Wang, Yunshuen; Chung, San-Hsiung; Huang, Chin-Da; Chen, Cheng-Hong

2017-11-01

In this study, we used pore water dissolved inorganic carbon (DIC), SO42-, Ca2+ and Mg2+ gradients at the sulfate-methane transition zone (SMTZ) to estimate biogeochemical fluxes for cored sediments collected offshore SW Taiwan. Net DIC flux changes (ΔDIC-Prod) were applied to determine the proportion of sulfate consumption by organic matter oxidation (heterotrophic sulfate reduction) and anaerobic oxidation of methane (AOM), and to determine reliable CH4 fluxes at the SMTZ. Our results show that SO42- profiles are mainly controlled by AOM rather than heterotrophic sulfate reduction. Refinement of CH4 flux estimates enhance our understanding of methane abundance from deep carbon reservoirs to the SMTZ. Concentrations of chloride (Cl-), bromide (Br-) and iodide (I-) dissolved in pore water were used to identify potential sources that control fluid compositions and the behavior of dissolved ions. Constant Cl- concentrations throughout ∼30 m sediment suggest no influence of gas hydrates for the compositions within the core. Bromide (Br-) and Iodine (I-) concentrations increase with sediment depth. The I-/Br- ratio appears to reflect organic matter degradation. SO42- concentrations decrease with sediment depth at a constant rate, and sediment depth profiles of Br- and I- concentrations suggests diffusion as the main transport mechanism. Therefore diffusive flux calculations are reasonable. Coring sites with high CH4 fluxes are more common in the accretionary wedge, amongst thrust faults and fractures, than in the passive continental margin offshore southwestern Taiwan. AOM reactions are a major sink for CH4 passing upward through the SMTZ and prevent high methane fluxes in the water column and to the atmosphere.

Creep and microstructural processes in a low-alloy 2.25%Cr1.6%W steel (ASTM Grade 23)

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

Kucharova, K.; Sklenicka, V., E-mail: sklen@ipm.cz; CEITEC — IPM, Institute of Physics of Materials, Academy of Sciences of the Czech Republic, CZ-616 62 Brno

2015-11-15

A low-alloy 2.25%Cr1%Mo steel (ASTM Grade 22) has been greatly improved by the substitution of almost all of the 1%Mo by 1.6%W. The improved material has been standardized as P/T23 steel (Fe–2.25Cr–1.6W–0.25V–0.05Nb–0.07C). The present investigation was conducted on T23 steel in an effort to obtain a more complete description and understanding of the role of the microstructural evolution and deformation processes in high-temperature creep. Constant load tensile creep tests were carried out in an argon atmosphere in the temperature range 500–650 °C at stresses ranging from 50 to 400 MPa. It was found that the diffusion in the matrix latticemore » is the creep-rate controlling process. The results of an extensive transmission electron microscopy (TEM) analysis programme to investigate microstructure evolution as a function of temperature are described and compared with the thermodynamic calculations using the software package Thermo-Calc. The significant creep-strength drop of T23 steel after long-term creep exposures can be explained by the decrease in dislocation hardening, precipitation hardening and solid solution hardening due to the instability of the microstructure at high temperature. - Highlights: • The constant load creep tests of T23 steel were carried out at 500–650 °C. • The stress exponents of the creep rate correspond to power law (dislocation) creep. • Diffusion in the matrix lattice is the creep-rate controlling process. • The microstructure instability is the main creep degradation process in T23 steel.« less

Desorption kinetics of hydrophobic organic chemicals from sediment to water: a review of data and models.

PubMed

Birdwell, Justin; Cook, Robert L; Thibodeaux, Louis J

2007-03-01

Resuspension of contaminated sediment can lead to the release of toxic compounds to surface waters where they are more bioavailable and mobile. Because the timeframe of particle resettling during such events is shorter than that needed to reach equilibrium, a kinetic approach is required for modeling the release process. Due to the current inability of common theoretical approaches to predict site-specific release rates, empirical algorithms incorporating the phenomenological assumption of biphasic, or fast and slow, release dominate the descriptions of nonpolar organic chemical release in the literature. Two first-order rate constants and one fraction are sufficient to characterize practically all of the data sets studied. These rate constants were compared to theoretical model parameters and functionalities, including chemical properties of the contaminants and physical properties of the sorbents, to determine if the trends incorporated into the hindered diffusion model are consistent with the parameters used in curve fitting. The results did not correspond to the parameter dependence of the hindered diffusion model. No trend in desorption rate constants, for either fast or slow release, was observed to be dependent on K(OC) or aqueous solubility for six and seven orders of magnitude, respectively. The same was observed for aqueous diffusivity and sediment fraction organic carbon. The distribution of kinetic rate constant values was approximately log-normal, ranging from 0.1 to 50 d(-1) for the fast release (average approximately 5 d(-1)) and 0.0001 to 0.1 d(-1) for the slow release (average approximately 0.03 d(-1)). The implications of these findings with regard to laboratory studies, theoretical desorption process mechanisms, and water quality modeling needs are presented and discussed.

Reactive transport model of growth and methane production by high-temperature methanogens in hydrothermal regions of the subseafloor

NASA Astrophysics Data System (ADS)

Stewart, L. C.; Algar, C. K.; Topçuoğlu, B. D.; Fortunato, C. S.; Larson, B. I.; Proskurowski, G. K.; Butterfield, D. A.; Vallino, J. J.; Huber, J. A.; Holden, J. F.

2014-12-01

Hydrogenotrophic methanogens are keystone high-temperature autotrophs in deep-sea hydrothermal vents and tracers of habitability and biogeochemical activity in the hydrothermally active subseafloor. At Axial Seamount, nearly all thermophilic methanogens are Methanothermococcus and Methanocaldococcus species, making this site amenable to modeling through pure culture laboratory experiments coupled with field studies. Based on field microcosm incubations with 1.2 mM, 20 μM, or no hydrogen, the growth of methanogens at 55°C and 80°C is limited primarily by temperature and hydrogen availability, with ammonium amendment showing no consistent effect on total methane output. The Arrhenius constants for methane production by Methanocaldococcus jannaschii (optimum 82°C) and Methanothermococcus thermolithotrophicus (optimum 65°C) were determined in pure culture bottle experiments. The Monod constants for hydrogen concentration were measured by growing both organisms in a 2-liter chemostat at two dilution rates; 55°C, 65°C and 82°C; and variable hydrogen concentrations. M. jannaschii showed higher ks and Vmax constants than M. thermolithotrophicus. In the field, hydrogen and methane concentrations in hydrothermal end-member and low-temperature diffuse fluids were measured, and the concentrations of methanogens that grow at 55°C and 80°C in diffuse fluids were determined using most-probable-number estimates. Methane concentration anomalies in diffuse fluids relative to end-member hydrothermal concentrations and methanogen cell concentrations are being used to constrain a 1-D reactive transport model using the laboratory-determined Arrhenius and Monod constants for methane production by these organisms. By varying flow path length and subseafloor cell concentrations in the model, our goal is to determine solutions for the potential depth of the subseafloor biosphere coupled with the amount of methanogenic biomass it contains.

Dynamics of altered surface layer formation on dissolving silicates

NASA Astrophysics Data System (ADS)

Daval, Damien; Bernard, Sylvain; Rémusat, Laurent; Wild, Bastien; Guyot, François; Micha, Jean Sébastien; Rieutord, François; Magnin, Valérie; Fernandez-Martinez, Alejandro

2017-07-01

The extrapolation of mineral dissolution kinetics experiments to geological timescales has frequently been challenged by the observation that mineral dissolution rates decrease with time. In the present study, we report a detailed investigation of the early stages of wollastonite dissolution kinetics, linking time-resolved measurements of wollastonite dissolution rate as a function of crystallographic orientation to the evolution of physicochemical properties (i.e., diffusivity, density, and thickness) of amorphous silica-rich layers (ASSLs) that developed on each surface. Batch dissolution experiments conducted at room temperature and at far-from-equilibrium conditions revealed that the initial (i.e., ASSL-free) dissolution rate of wollastonite (R(hkl)) based on Ca release observe the following trend: R(010) ≈R(100) >R(101) >R(001) . A gradual decrease of the dissolution rate of some faces by up to one order of magnitude resulted in a modification of this trend after two days: R(010) ≫R(100) ⩾R(101) ≈R(001) . In parallel, the diffusivity of ASSLs developed on each face was estimated based on the measurement of the concentration profile of a conservative tracer (methylene blue) across the ASSL using nanoSIMS. The apparent diffusion coefficients of methylene blue as a function of the crystallographic orientation (Dapp(hkl)) observe the following trend: Dapp(010) ⩾Dapp(100) >Dapp(101) ≫Dapp(001) , and decreases as a function of time for the (1 0 0) and (1 0 1) faces. Finally, the density of ASSL was estimated based on the modeling of X-ray reflectivity patterns acquired as a function of time. The density of ASSLs developed on the (0 1 0) faces remains low and constant, whereas it increases for the ASSLs developed on the (0 0 1) faces. On the whole, our results suggest that the impact of the formation of ASSLs on the wollastonite dissolution rate is anisotropic: while some crystal faces are weakly affected by the formation of non-passivating ASSLs (e.g., the (0 1 0) face), the dissolution of other faces is hampered by passivating ASSLs within a few hours. The observed passivation is suggested to originate from the progressive densification of the ASSL, which limits the transport of reactive species from and to the dissolving wollastonite surface, as evidenced by the estimated diffusivity of the ASSLs. Because the apparent face-specific diffusivity of the ASSLs is correlated with the face-specific initial (i.e., ASSL-free) dissolution rate of wollastonite, we propose that the extent of ASSL densification (and the resulting impact on ion transport) is (at least partly) controlled by the absolute mineral dissolution rate. Overall, this study argues that the formation and microstructural evolution of ASSLs are likely candidates for mineral ageing, highlighting the need for determining the parameters controlling the spontaneous changes of ASSL diffusivity as a function of the reaction progress.

Anomalous dielectric relaxation with linear reaction dynamics in space-dependent force fields.

PubMed

Hong, Tao; Tang, Zhengming; Zhu, Huacheng

2016-12-28

The anomalous dielectric relaxation of disordered reaction with linear reaction dynamics is studied via the continuous time random walk model in the presence of space-dependent electric field. Two kinds of modified reaction-subdiffusion equations are derived for different linear reaction processes by the master equation, including the instantaneous annihilation reaction and the noninstantaneous annihilation reaction. If a constant proportion of walkers is added or removed instantaneously at the end of each step, there will be a modified reaction-subdiffusion equation with a fractional order temporal derivative operating on both the standard diffusion term and a linear reaction kinetics term. If the walkers are added or removed at a constant per capita rate during the waiting time between steps, there will be a standard linear reaction kinetics term but a fractional order temporal derivative operating on an anomalous diffusion term. The dielectric polarization is analyzed based on the Legendre polynomials and the dielectric properties of both reactions can be expressed by the effective rotational diffusion function and component concentration function, which is similar to the standard reaction-diffusion process. The results show that the effective permittivity can be used to describe the dielectric properties in these reactions if the chemical reaction time is much longer than the relaxation time.

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries.

PubMed

Secomb, Timothy W

2016-12-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10-30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. © The authors 2015. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

Resonant acoustic measurement of vapor phase transport phenomenon in porous media

NASA Astrophysics Data System (ADS)

Schuhmann, Richard; Garrett, Steven

2002-05-01

Diffusion of gases through porous media is commonly described using Fick's law and is characterized by a gas diffusion coefficient modified by a media-specific tortuosity parameter. A phase-locked-loop resonance frequency tracker [J. Acoust. Soc. Am. 108, 2520 (2000)] has been upgraded with an insulated copper resonator and a bellows-sealed piston instrumented with an accelerometer. Average system stability (temperature divided by frequency squared) is about 180 ppm. Glass-bead-filled cores of different lengths are fitted into an o-ring sealed opening at the top of the resonator. The rate at which the tracer gas is replaced by air within the resonator is controlled by the core's diffusion constant. Mean molecular weight of the gas mixture in the resonator is determined in real time from the ratio of the absolute temperature to the square of the fundamental acoustic resonance frequency. Molecular weight of the gas mixture is determined approximately six times per minute. Changes in the gas mixture concentration are exponential in time (within 0.1%) over nearly two decades in concentration. We will report diffusion constants for two different sizes of glass beads, in samples of five different lengths, using two different tracer gases, to establish the validity of this approach. [Work supported by ONR.

Investigation of Termination in Free Radical Polymerization by Use of >Diffusion-Limited Interactions in Polymer Solutions

NASA Astrophysics Data System (ADS)

Wisnudel, Marc; Torkelson, John

1997-03-01

Termination between radicals has been simulated by use of phosphorescence quenching interactions, showing that segmental diffusion plays a strong role in the origin of autoacceleration or the gel effect. Quenching rate constants (k_q) were measured between benzil-labeled polymer as a function of anthracene-labeled polymer in polystyrene or polymethylmethacrylate solutions. Values of kq were obtained for interactions involving end- or center-labeled chains as a function of polymer MW and concentration. A large effect of label location was observed as interactions between center-labeled chains resulted in values of kq that were more MW-dependent and smaller in magnitude than those for interactions between end-labeled chains. For interactions between end-labeled chains at concentrations between 0 and 600 g/L, data show only very weak dependencies of kq on MW and concentration dependencies similar to that of segmental mobility. In addition, comparisons of kq data for interactions in PMMA-toluene solutions with termination rate constant (k_t) data for MMA polymerizations, showing weaker concentration dependencies for both kq and kt than translational diffusion coefficients in similar solutions, also indicate that segmental diffusion is important in termination.

The number statistics and optimal history of non-equilibrium steady states of mortal diffusing particles

NASA Astrophysics Data System (ADS)

Meerson, Baruch

2015-05-01

Suppose that a point-like steady source at x = 0 injects particles into a half-infinite line. The particles diffuse and die. At long times a non-equilibrium steady state sets in, and we assume that it involves many particles. If the particles are non-interacting, their total number N in the steady state is Poisson-distributed with mean \\bar{N} predicted from a deterministic reaction-diffusion equation. Here we determine the most likely density history of this driven system conditional on observing a given N. We also consider two prototypical examples of interacting diffusing particles: (i) a family of mortal diffusive lattice gases with constant diffusivity (as illustrated by the simple symmetric exclusion process with mortal particles), and (ii) random walkers that can annihilate in pairs. In both examples we calculate the variances of the (non-Poissonian) stationary distributions of N.

Diffusion in Coulomb crystals.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2011-07-01

Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

Exciton diffusion coefficient measurement in ZnO nanowires under electron beam irradiation.

PubMed

Donatini, Fabrice; Pernot, Julien

2018-03-09

In semiconductor nanowires (NWs) the exciton diffusion coefficient can be determined using a scanning electron microscope fitted with a cathodoluminescence system. High spatial and temporal resolution cathodoluminescence experiments are needed to measure independently the exciton diffusion length and lifetime in single NWs. However, both diffusion length and lifetime can be affected by the electron beam bombardment during observation and measurement. Thus, in this work the exciton lifetime in a ZnO NW is measured versus the electron beam dose (EBD) via a time-resolved cathodoluminescence experiment with a temporal resolution of 50 ps. The behavior of the measured exciton lifetime is consistent with our recent work on the EBD dependence of the exciton diffusion length in similar NWs investigated under comparable SEM conditions. Combining the two results, the exciton diffusion coefficient in ZnO is determined at room temperature and is found constant over the full span of EBD.

Photochemical and DFT studies on DNA-binding ability and antibacterial activity of lanthanum(III)-phenanthroline complex

NASA Astrophysics Data System (ADS)

Niroomand, Sona; Khorasani-Motlagh, Mozhgan; Noroozifar, Meissam; Jahani, Shohreh; Moodi, Asieh

2017-02-01

The binding of the lanthanum(III) complex containing 1,10-phenanthroline (phen), [La(phen)3Cl3·OH2], to DNA is investigated by absorption and emission methods. This complex shows absorption decreasing in a charge transfer band, and fluorescence decrement when it binds to DNA. Electronic absorption spectroscopy (UV-Vis), fluorescence spectra, iodide quenching experiments, salt effect and viscosity measurements, ethidium bromide (EB) competition test, circular dichroism (CD) spectra as well as variable temperature experiments indicate that the La(III) complex binds to fish salmon (FS) DNA, presumably via groove binding mode. The binding constants (Kb) of the La(III) complex with DNA is (2.55 ± 0.02) × 106 M-1. Furthermore, the binding site size, n, the Stern-Volmer constant KSV and thermodynamic parameters; enthalpy change (ΔH0) and entropy change (ΔS0) and Gibb's free energy (ΔG0), are calculated according to relevant fluorescent data and the Van't Hoff equation. The La(III) complex has been screened for its antibacterial activities by the disc diffusion method. Also, in order to supplement the experimental findings, DFT computation and NBO analysis are carried out.

Structural and Dynamical Properties of Alkaline Earth Metal Halides in Supercritical Water: Effect of Ion Size and Concentration.

PubMed

Keshri, Sonanki; Tembe, B L

2017-11-22

Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M 2+ -Cl - (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse situation is observed at room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.

Numerical investigation of the influence of electromagnetic treatment on calcium carbonate scaling rate in non-isothermal pipe flow

NASA Astrophysics Data System (ADS)

Kireev, Victor; Kovaleva, Liana; Isakov, Andrey; Alimbekova, Sofya

2017-11-01

In the present paper, an attempt to explain the mechanisms of the electromagnetic field influence on the process of formation and deposition of calcium carbonate from supersaturated brine solution has been made using numerical modeling. The one-dimensional mathematical model of the brine laminar flow through a cylindrical tube with non-uniform temperature field is written in the form of the system of transient convection-diffusion-reaction partial differential equations describing temperature field and chemical components concentrations (Ca2+, HCO3-, CaCO3). The influence of the temperature on the kinetics of formation of calcium carbonate is taken into account and it is described in accordance with the Arrhenius equation. The kinetics of the calcium carbonate precipitation on the wall of the pipe is given on the basis of the Henry isotherm. It has been established that the electromagnetic treatment of brine solution leads to a decrease of the adsorption rate constant and Henry's constant but it does not significantly influence on the chemical reaction rate of calcium carbonate formation. It also has been shown that treatment with electromagnetic field significantly reduces the amount of calcium carbonate deposits on the wall of the pipe.

The e[sup [minus

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

Holroyd, R.A.; Schwarz, H.A.; Stradowska, E.

The rate constants for attachment of excess electrons to 1,3-butadiene (k[sub a]) and detachment from the butadiene anion (k[sub d]) in n-hexane are reported. The equilibrium constant, K[sub eq] = k[sub a]/k[sub d], increases rapidly with pressure and decreases as the temperature increases. At -7[degree]C attachment is observed at 1 bar. At high pressures the attachment rate is diffusion controlled. The activation energy for detachment is about 21 kcal/mol; detachment is facilitated by the large entropy of activation. The reaction volumes for attachment range from -181 cm[sup 3]/mol at 400 bar to-122 cm[sup 3]/mol at 1500 bar and are largelymore » attributed to the electrostriction volume of the butadiene anion ([Delta][bar V][sub el]). Values of [Delta][bar V][sub el] calculated by a model, which includes a glassy shell of solvent molecules around the ion, are in agreement with experimental reaction volumes. The analysis indicates the partial molar volume of the electron in hexane is small and probably negative. It is shown that the entropies of reaction are closely related to the partial molar volumes of reaction. 22 refs., 5 figs., 5 tabs.« less

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

Garimella, Sandilya V. B.; Ibrahim, Yehia M.; Tang, Keqi

A novel concept for ion spatial peak compression is described, and discussed primarily in the context of ion mobility spectrometry (IMS). Using theoretical and numerical methods, the effects of using non-constant (e.g., linearly varying) electric fields on ion distributions (e.g., an ion mobility peak) is evaluated both in the physical and temporal domains. The application of linearly decreasing electric field in conjunction with conventional drift field arrangements is shown to lead to a reduction in IMS physical peak width. When multiple ion packets in a selected mobility window are simultaneously subjected to such fields, there is ion packet compression, i.e.,more » a reduction in peak widths of all species. This peak compression occurs with a modest reduction of resolution, but which can be quickly recovered as ions drift in a constant field after the compression event. Compression also yields a significant increase in peak intensities. In addition, approaches for peak compression in traveling wave IMS are also discussed. Ion mobility peak compression can be particularly useful for mitigating diffusion driven peak spreading over very long path length separations (e.g., in cyclic multi-pass arrangements), and for achieving higher S/N and IMS resolution over a selected mobility range.« less

Evaporative cooling of air in an adiabatic channel with partially wetted zones

NASA Astrophysics Data System (ADS)

Terekhov, V. I.; Gorbachev, M. V.; Khafaji, H. Q.

2016-03-01

The paper deals with the numerical study of heat and mass transfer in the process of direct evaporation air cooling in the laminar flow of forced convection in a channel between two parallel insulated plates with alternating wet and dry zones along the length. The system of Navier-Stokes equations and equations of energy and steam diffusion are being solved in two-dimensional approximation. At the channel inlet, all thermal gas-dynamic parameters are constant over the cross section, and the channel walls are adiabatic. The studies were carried out with varying number of dry zones ( n = 0-16), their relative length ( s/l = 0-1) and Reynolds number Re = 50-1000 in the flow of dry air (φ0 = 0) with a constant temperature at the inlet (T 0 = 30 °C). The main attention is paid to optimization analysis of evaporation cell characteristics. It is shown that an increase in the number of alternating steps leads to an increase in the parameters of thermal and humid efficiency. With an increase in Re number and a decrease in the extent of wet areas, the efficiency parameter reduces.

Labile, dissolved and particulate PAHs and trace metals in wastewater: passive sampling, occurrence, partitioning in treatment plants.

PubMed

Gourlay-Francé, C; Bressy, A; Uher, E; Lorgeoux, C

2011-01-01

The occurrence and the partitioning of polycyclic aromatic hydrocarbons (PAHs) and seven metals (Al, Cd, Cr, Cu, Ni, Pb and Zn) were investigated in activated sludge wastewater treatment plants by means of passive and active sampling. Concentrations total dissolved and particulate contaminants were determined in wastewater at several points across the treatment system by means of grab sampling. Truly dissolved PAHs were sampled by means of semipermeable membrane devices. Labile (inorganic and weakly complexed) dissolved metals were also sampled using the diffusive gradient in thin film technique. This study confirms the robustness and the validity of these two passive sampling techniques in wastewater. All contaminant concentrations decreased in wastewater along the treatment, although dissolved and labile concentrations sometimes increased for substances with less affinity with organic matter. Solid-liquid and dissolved organic matter/water partitioning constants were estimated. The high variability of both partitioning constants for a simple substance and the poor relation between K(D) and K(OW) shows that the binding capacities of particles and organic matter are not uniform within the treatment and that other process than equilibrium sorption affect contaminant repartition and fate in wastewater.

The symmetric quartic map for trajectories of magnetic field lines in elongated divertor tokamak plasmas

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

Jones, Morgin; Wadi, Hasina; Ali, Halima

The coordinates of the area-preserving map equations for integration of magnetic field line trajectories in divertor tokamaks can be any coordinates for which a transformation to ({psi}{sub t},{theta},{phi}) coordinates exists [A. Punjabi, H. Ali, T. Evans, and A. Boozer, Phys. Lett. A 364, 140 (2007)]. {psi}{sub t} is toroidal magnetic flux, {theta} is poloidal angle, and {phi} is toroidal angle. This freedom is exploited to construct the symmetric quartic map such that the only parameter that determines magnetic geometry is the elongation of the separatrix surface. The poloidal flux inside the separatrix, the safety factor as a function of normalizedmore » minor radius, and the magnetic perturbation from the symplectic discretization are all held constant, and only the elongation is {kappa} varied. The width of stochastic layer, the area, and the fractal dimension of the magnetic footprint and the average radial diffusion coefficient of magnetic field lines from the stochastic layer; and how these quantities scale with {kappa} is calculated. The symmetric quartic map gives the correct scalings which are consistent with the scalings of coordinates with {kappa}. The effects of m=1, n={+-}1 internal perturbation with the amplitude that is expected to occur in tokamaks are calculated by adding a term [H. Ali, A. Punjabi, A. H. Boozer, and T. Evans, Phys. Plasmas 11, 1908 (2004)] to the symmetric quartic map. In this case, the width of stochastic layer scales as 0.35 power of {kappa}. The area of the footprint is roughly constant. The average radial diffusion coefficient of field lines near the X-point scales linearly with {kappa}. The low mn perturbation changes the quasisymmetric structure of the footprint, and reorganizes it into a single, large scale, asymmetric structure. The symmetric quartic map is combined with the dipole map [A. Punjabi, H. Ali, and A. H. Boozer, Phys. Plasmas 10, 3992 (2003)] to calculate the effects of magnetic perturbation from a current carrying coil. The coil position and coil current coil are constant. The dipole perturbation enhances the magnetic shear. The width of the stochastic layer scales exponentially with {kappa}. The area of the footprint decreases as the {kappa} increases. The radial diffusion coefficient of field lines scales exponentially with {kappa}. The dipole perturbation changes the topology of the footprint. It breaks up the toroidally spiraling footprint into a number of separate asymmetric toroidal strips. Practical applications of the symmetric quartic map to elongated divertor tokamak plasmas are suggested.« less

The symmetric quartic map for trajectories of magnetic field lines in elongated divertor tokamak plasmas

NASA Astrophysics Data System (ADS)

Jones, Morgin; Wadi, Hasina; Ali, Halima; Punjabi, Alkesh

2009-04-01

The coordinates of the area-preserving map equations for integration of magnetic field line trajectories in divertor tokamaks can be any coordinates for which a transformation to (ψt,θ,φ) coordinates exists [A. Punjabi, H. Ali, T. Evans, and A. Boozer, Phys. Lett. A 364, 140 (2007)]. ψt is toroidal magnetic flux, θ is poloidal angle, and φ is toroidal angle. This freedom is exploited to construct the symmetric quartic map such that the only parameter that determines magnetic geometry is the elongation of the separatrix surface. The poloidal flux inside the separatrix, the safety factor as a function of normalized minor radius, and the magnetic perturbation from the symplectic discretization are all held constant, and only the elongation is κ varied. The width of stochastic layer, the area, and the fractal dimension of the magnetic footprint and the average radial diffusion coefficient of magnetic field lines from the stochastic layer; and how these quantities scale with κ is calculated. The symmetric quartic map gives the correct scalings which are consistent with the scalings of coordinates with κ. The effects of m =1, n =±1 internal perturbation with the amplitude that is expected to occur in tokamaks are calculated by adding a term [H. Ali, A. Punjabi, A. H. Boozer, and T. Evans, Phys. Plasmas 11, 1908 (2004)] to the symmetric quartic map. In this case, the width of stochastic layer scales as 0.35 power of κ. The area of the footprint is roughly constant. The average radial diffusion coefficient of field lines near the X-point scales linearly with κ. The low mn perturbation changes the quasisymmetric structure of the footprint, and reorganizes it into a single, large scale, asymmetric structure. The symmetric quartic map is combined with the dipole map [A. Punjabi, H. Ali, and A. H. Boozer, Phys. Plasmas 10, 3992 (2003)] to calculate the effects of magnetic perturbation from a current carrying coil. The coil position and coil current coil are constant. The dipole perturbation enhances the magnetic shear. The width of the stochastic layer scales exponentially with κ. The area of the footprint decreases as the κ increases. The radial diffusion coefficient of field lines scales exponentially with κ. The dipole perturbation changes the topology of the footprint. It breaks up the toroidally spiraling footprint into a number of separate asymmetric toroidal strips. Practical applications of the symmetric quartic map to elongated divertor tokamak plasmas are suggested.

Modeling oxygen transport in human placental terminal villi.

PubMed

Gill, J S; Salafia, C M; Grebenkov, D; Vvedensky, D D

2011-12-21

Oxygen transport from maternal blood to fetal blood is a primary function of the placenta. Quantifying the effectiveness of this exchange remains key in identifying healthy placentas because of the great variability in capillary number, caliber and position within the villus-even in placentas deemed clinically "normal". By considering villous membrane to capillary membrane transport, stationary oxygen diffusion can be numerically solved in terminal villi represented by digital photomicrographs. We aim to provide a method to determine whether and if so to what extent diffusional screening may operate in placental villi. Segmented digital photomicrographs of terminal villi from the Pregnancy, Infection and Nutrition study in North Carolina 2002 are used as a geometric basis for solving the stationary diffusion equation. Constant maternal villous oxygen concentration and perfect fetal capillary membrane absorption are assumed. System efficiency is defined as the ratio of oxygen flux into a villus and the sum of the capillary areas contained within. Diffusion screening is quantified by comparing numerical and theoretical maximum oxygen fluxes. A strong link between various measures of villous oxygen transport efficiency and the number of capillaries within a villus is established. The strength of diffusional screening is also related to the number of capillaries within a villus. Our measures of diffusional efficiency are shown to decrease as a function of the number of capillaries per villus. This low efficiency, high capillary number relationship supports our hypothesis that diffusional screening is present in this system. Oxygen transport per capillary is reduced when multiple capillaries compete for diffusing oxygen. A complete picture of oxygen fluxes, capillary and villus areas is obtainable and presents an opportunity for future work. Copyright © 2011 Elsevier Ltd. All rights reserved.

Investigation of nanosecond pulsed dielectric barrier discharge using plate-to-plate electrode with asymmetric dielectric arrangement in airflow

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

Qi, Haicheng; School of Physics Science and Technology, Anshan Normal University, Anshan 114005; Fan, Zhihui

Atmospheric pressure dielectric barrier discharge plasma is produced in airflow by applying nanosecond high voltage pulses with peak voltage about 35 kV and rising time about 40 ns on a plate-to-plate electrode arrangement. The effects of airflow rate (0–50 m/s) on the discharge characteristics are investigated under different barrier conditions (the bare anode case and the bare cathode case). For both cases, the breakdown voltage and the time lag increase distinctly and the discharge intensity decreases sharply when the airflow rate increases from 0 to 30 m/s, and then keep almost constant until the airflow rate is further increased to 50 m/s. For the baremore » anode case (the cathode is covered by dielectric plate), the discharge mode transforms gradually from filamentary to diffuse discharge with the increasing airflow rate. While for the bare cathode case, some micro-discharge channels are still excited, though the discharge becomes more diffuse when the airflow rate is higher than 30 m/s. By acquiring the time-resolved images of the discharge, it is proved that it is the primary discharge which becomes diffuse when airflow is introduced and the following two discharges of the same voltage pulse occur principally at the positions where the primary discharge is more intense. And in both cases, the plasma temperatures are reduced, but the degree is different. All the phenomena can be explained mainly by the variation of the space charge distribution when the airflow is introduced into the discharge gap. And it is indicated that the bare anode case has an advantage in obtaining diffuse discharge.« less

Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth S.

2017-05-01

We formulate a microscopic, force-level statistical mechanical theory for the activated diffusion of dilute penetrants in dense liquids, colloidal suspensions, and glasses. The approach explicitly and self-consistently accounts for coupling between penetrant hopping and matrix dynamic displacements that actively facilitate the hopping event. The key new ideas involve two mechanistically (at a stochastic trajectory level) coupled dynamic free energy functions for the matrix and spherical penetrant particles. A single dynamic coupling parameter quantifies how much the matrix displaces relative to the penetrant when the latter reaches its transition state which is determined via the enforcement of a temporal causality or coincidence condition. The theory is implemented for dilute penetrants smaller than the matrix particles, with or without penetrant-matrix attractive forces. Model calculations reveal a rich dependence of the penetrant diffusion constant and degree of dynamic coupling on size ratio, volume fraction, and attraction strength. In the absence of attractions, a near exponential decrease of penetrant diffusivity with size ratio over an intermediate range is predicted, in contrast to the much steeper, non-exponential variation if one assumes local matrix dynamical fluctuations are not correlated with penetrant motion. For sticky penetrants, the relative and absolute influence of caging versus physical bond formation is studied. The conditions for a dynamic crossover from the case where a time scale separation between penetrant and matrix activated hopping exists to a "slaved" or "constraint release" fully coupled regime are determined. The particle mixture model is mapped to treat experimental thermal systems and applied to make predictions for the diffusivity of water, toluene, methanol, and oxygen in polyvinylacetate liquids and glasses. The theory agrees well with experiment with values of the penetrant-matrix size ratio close to their chemically intuitive values.

Chemotaxis migration and morphogenesis of living colonies.

PubMed

Ben Amar, Martine

2013-06-01

Development of forms in living organisms is complex and fascinating. Morphogenetic theories that investigate these shapes range from discrete to continuous models, from the variational elasticity to time-dependent fluid approach. Here a mixture model is chosen to describe the mass transport in a morphogenetic gradient: it gives a mathematical description of a mixture involving several constituents in mechanical interactions. This model, which is highly flexible can incorporate many biological processes but also complex interactions between cells as well as between cells and their environment. We use this model to derive a free-boundary problem easier to handle analytically. We solve it in the simplest geometry: an infinite linear front advancing with a constant velocity. In all the cases investigated here as the 3 D diffusion, the increase of mitotic activity at the border, nonlinear laws for the uptake of morphogens or for the mobility coefficient, a planar front exists above a critical threshold for the mobility coefficient but it becomes unstable just above the threshold at long wavelengths due to the existence of a Goldstone mode. This explains why sparsely bacteria exhibit dendritic patterns experimentally in opposition to other colonies such as biofilms and epithelia which are more compact. In the most unstable situation, where all the laws: diffusion, chemotaxis driving and chemoattractant uptake are linear, we show also that the system can recover a dynamic stability. A second threshold for the mobility exists which has a lower value as the ratio between diffusion coefficients decreases. Within the framework of this model where the biomass is treated mainly as a viscous and diffusive fluid, we show that the multiplicity of independent parameters in real biologic experimental set-up may explain varieties of observed patterns.

Sorption-desorption equilibrium and diffusion of tetracycline in poultry litter and municipal biosolids soil amendments.

PubMed

D'Angelo, E

2017-12-01

Tetracycline (TET) is commonly used to treat bacterial diseases in humans and chickens (Gallus gallus domesticus), is largely excreted, and is found at elevated concentrations in treated sewage sludge (biosolids) and poultry litter (excrement plus bedding materials). Routine application of these nutrient-and carbon-enriched materials to soils improves fertility and other characteristics, but the presence of antibiotics (and other pharmaceuticals) in amendments raises questions about potential adverse effects on biota and development of antibiotic resistance in the environment. Hazard risks are largely dictated by sorption-desorption and diffusion behavior in amendments, so these processes were evaluated from sorption-desorption equilibrium isotherm and diffusion cell experiments with four types amendments (biosolids, poultry manure, wood chip litter, and rice hull litter) at three temperatures (8 °C, 20 °C and 32 °C). Linear sorption-desorption equilibrium distribution constants (Kd) in native amendments ranged between 124-2418 L kg -1 . TET sorption was significantly increased after treatment with alum, and there was a strong exponential relationship between Kd and the concentration of bound Al 3+ in amendments (R 2  = 0.94), which indicated that amendments contained functional groups capable of chelating Al 3+ and forming metal bridges with TET. Effective diffusion coefficients of TET in amendments ranged between 0.1 and 5.2 × 10 -6  cm 2  s -1 , which were positively related to temperature and inversely related to Kd by a multiple regression model (R 2  = 0.86). Treatment of organic amendments with alum greatly increased Kd, would decrease D s , and so would greatly reduce hazard risks of applying these organic amendments with this antibiotic to soils. Copyright © 2017 Elsevier Ltd. All rights reserved.

Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions

PubMed Central

Schweizer, Kenneth S.

2017-01-01

We formulate a microscopic, force-level statistical mechanical theory for the activated diffusion of dilute penetrants in dense liquids, colloidal suspensions, and glasses. The approach explicitly and self-consistently accounts for coupling between penetrant hopping and matrix dynamic displacements that actively facilitate the hopping event. The key new ideas involve two mechanistically (at a stochastic trajectory level) coupled dynamic free energy functions for the matrix and spherical penetrant particles. A single dynamic coupling parameter quantifies how much the matrix displaces relative to the penetrant when the latter reaches its transition state which is determined via the enforcement of a temporal causality or coincidence condition. The theory is implemented for dilute penetrants smaller than the matrix particles, with or without penetrant-matrix attractive forces. Model calculations reveal a rich dependence of the penetrant diffusion constant and degree of dynamic coupling on size ratio, volume fraction, and attraction strength. In the absence of attractions, a near exponential decrease of penetrant diffusivity with size ratio over an intermediate range is predicted, in contrast to the much steeper, non-exponential variation if one assumes local matrix dynamical fluctuations are not correlated with penetrant motion. For sticky penetrants, the relative and absolute influence of caging versus physical bond formation is studied. The conditions for a dynamic crossover from the case where a time scale separation between penetrant and matrix activated hopping exists to a “slaved” or “constraint release” fully coupled regime are determined. The particle mixture model is mapped to treat experimental thermal systems and applied to make predictions for the diffusivity of water, toluene, methanol, and oxygen in polyvinylacetate liquids and glasses. The theory agrees well with experiment with values of the penetrant-matrix size ratio close to their chemically intuitive values. PMID:28527449

Heat and water rate transfer processes in the human respiratory tract at various altitudes.

PubMed

Kandjov, I M

2001-02-01

The process of the respiratory air conditioning as a process of heat and mass exchange at the interface inspired air-airways surface was studied. Using a model of airways (Olson et al., 1970) where the segments of the respiratory tract are like cylinders with a fixed length and diameter, the corresponding heat transfer equations, in the paper are founded basic rate exchange parameters-convective heat transfer coefficient h(c)(W m(-2) degrees C(-1)) and evaporative heat transfer coefficient h(e)(W m(-2)hPa(-1)). The rate transfer parameters assumed as sources with known heat power are connected to airflow rate in different airways segments. Relationships expressing warming rate of inspired air due to convection, warming rate of inspired air due to evaporation, water diffused in the inspired air from the airways wall, i.e. a system of air conditioning parameters, was composed. The altitude dynamics of the relations is studied. Every rate conditioning parameter is an increasing function of altitude. The process of diffusion in the peripheral bronchial generations as a basic transfer process is analysed. The following phenomenon is in effect: the diffusion coefficient increases with altitude and causes a compensation of simultaneous decreasing of O(2)and CO(2)densities in atmospheric air. Due to this compensation, the diffusion in the peripheral generations with altitude is approximately constant. The elements of the human anatomy optimality as well as the established dynamics are discussed and assumed. The square form of the airways after the trachea expressed in terms of transfer supposes (in view of maximum contact surface), that a maximum heat and water exchange is achieved, i.e. high degree of air condition at fixed environmental parameters and respiration regime. Copyright 2001 Academic Press.

Instability of turing patterns in reaction-diffusion-ODE systems.

PubMed

Marciniak-Czochra, Anna; Karch, Grzegorz; Suzuki, Kanako

2017-02-01

The aim of this paper is to contribute to the understanding of the pattern formation phenomenon in reaction-diffusion equations coupled with ordinary differential equations. Such systems of equations arise, for example, from modeling of interactions between cellular processes such as cell growth, differentiation or transformation and diffusing signaling factors. We focus on stability analysis of solutions of a prototype model consisting of a single reaction-diffusion equation coupled to an ordinary differential equation. We show that such systems are very different from classical reaction-diffusion models. They exhibit diffusion-driven instability (turing instability) under a condition of autocatalysis of non-diffusing component. However, the same mechanism which destabilizes constant solutions of such models, destabilizes also all continuous spatially heterogeneous stationary solutions, and consequently, there exist no stable Turing patterns in such reaction-diffusion-ODE systems. We provide a rigorous result on the nonlinear instability, which involves the analysis of a continuous spectrum of a linear operator induced by the lack of diffusion in the destabilizing equation. These results are extended to discontinuous patterns for a class of nonlinearities.

An FCS study of unfolding and refolding of CPM-labeled human serum albumin: role of ionic liquid.

PubMed

Sasmal, Dibyendu Kumar; Mondal, Tridib; Sen Mojumdar, Supratik; Choudhury, Aparajita; Banerjee, Rajat; Bhattacharyya, Kankan

2011-11-10

The effect of a room temperature ionic liquid (RTIL) on the conformational dynamics of a protein, human serum albumin (HSA), is studied by fluorescence correlation spectroscopy (FCS). For this, the protein was covalently labeled by a fluorophore, 7-dimethylamino-3-(4-maleimidophenyl)-4-methylcoumarin (CPM). On addition of a RTIL ([pmim][Br]) to the native protein, the diffusion coefficient (D(t)) decreases and the hydrodynamic radius (R(h)) increases. This suggests that the RTIL ([pmim][Br]) acts as a denaturant when the protein is in the native state. However, addition of [pmim][Br] to a protein denatured by GdnHCl causes an increases in D(t) and decrease in R(h). This suggests that in the presence of GdnHCl addition of RTIL helps the protein to refold. In the native state, the conformational dynamics of protein is described by three distinct time constants: ~3.6 ± 0.7, ~29 ± 4.5, and 133 ± 23 μs. The faster components (~3.6 ± 0.7 and ~29 ± 4.5 μs) are ascribed to chain dynamics of the protein, while the slowest component (133 μs) is responsible for interchain interaction or concerted motion. On addition of [pmim][Br], the conformational dynamics of HSA becomes slower (~5.1 ± 1, ~43.5 ± 2.8, and ~311 ± 2.3 μs in the presence of 1.5 M [pmim][Br]). The time constants for the protein denatured by 6 M GdnHCl are 3.2 ± 0.4, 34 ± 6, and 207 ± 38 μs. When 1.5 M [pmim][Br] is added to the denatured protein (in 6 M GdnHCl), the time constants become ~5 ± 1, ~41 ± 10, and ~230 ± 45 μs. The lifetime histogram shows that, on addition of GdnHCl to HSA, the contribution of the shorter lifetime component decreases and vanishes at 6 M GdnHCl. The shorter lifetime component immediately reappears after addition of RTIL to unfolded HSA. This suggests recoiling of the unfolded protein by RTIL.

Exact travelling wave solutions for a diffusion-convection equation in two and three spatial dimensions

NASA Astrophysics Data System (ADS)

Elwakil, S. A.; El-Labany, S. K.; Zahran, M. A.; Sabry, R.

2004-04-01

The modified extended tanh-function method were applied to the general class of nonlinear diffusion-convection equations where the concentration-dependent diffusivity, D( u), was taken to be a constant while the concentration-dependent hydraulic conductivity, K( u) were taken to be in a power law. The obtained solutions include rational-type, triangular-type, singular-type, and solitary wave solutions. In fact, the profile of the obtained solitary wave solutions resemble the characteristics of a shock-wave like structure for an arbitrary m (where m>1 is the power of the nonlinear convection term).

Reduction of diffusional defocusing in hydrodynamically focused flows

DOEpatents

Affleck, Rhett L.; Demas, James N.; Goodwin, Peter M.; Keller, Richard; Wu, Ming

1998-01-01

An analyte fluid stream with first molecules having relatively low molecular weight and a corresponding high coefficient of diffusion has reduced diffusional defocusing out of an analyte fluid stream. The analyte fluid stream of first molecules is associated with second molecules of relatively high molecular weight having a relatively low coefficient of diffusion and a binding constant effective to associate with the first molecules. A focused analyte fluid stream is maintained since the combined molecular weight of the associated first and second molecules is effective to minimize diffusion of the first molecules out of the analyte fluid stream.

Reduction of diffusional defocusing in hydrodynamically focused flows

DOEpatents

Affleck, R.L.; Demas, J.N.; Goodwin, P.M.; Keller, R.; Wu, M.

1998-09-01

An analyte fluid stream with first molecules having relatively low molecular weight and a corresponding high coefficient of diffusion has reduced diffusional defocusing out of an analyte fluid stream. The analyte fluid stream of first molecules is associated with second molecules of relatively high molecular weight having a relatively low coefficient of diffusion and a binding constant effective to associate with the first molecules. A focused analyte fluid stream is maintained since the combined molecular weight of the associated first and second molecules is effective to minimize diffusion of the first molecules out of the analyte fluid stream. 6 figs.

Generalized method calculating the effective diffusion coefficient in periodic channels.

PubMed

Kalinay, Pavol

2015-01-07

The method calculating the effective diffusion coefficient in an arbitrary periodic two-dimensional channel, presented in our previous paper [P. Kalinay, J. Chem. Phys. 141, 144101 (2014)], is generalized to 3D channels of cylindrical symmetry, as well as to 2D or 3D channels with particles driven by a constant longitudinal external driving force. The next possible extensions are also indicated. The former calculation was based on calculus in the complex plane, suitable for the stationary diffusion in 2D domains. The method is reformulated here using standard tools of functional analysis, enabling the generalization.

Size-related bioconcentration kinetics of hydrophobic chemicals in fish

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

Sijm, D.T.H.M.; Linde, A. van der

1994-12-31

Uptake and elimination of hydrophobic chemicals by fish can be regarded as passive diffusive transport processes. Diffusion coefficients, lipid/water partitioning, diffusion pathlenghts, concentration gradients and surface exchange areas are key parameters describing this bioconcentration distribution process. In the present study two of these parameters were studied: the influence of lipid/water partitioning was studied by using hydrophobic chemicals of different hydrophobicity, and the surface exchange area by using different sizes of fish. By using one species of fish it was assumed that all other parameters were kept constant. Seven age classes of fish were exposed to a series of hydrophobic, formore » five days, which was followed by a deputation phase lasting up to 6 months. Bioconcentration parameters, such as uptake and elimination rate constants, and bioconcentration factors were determined. Uptake of the hydrophobic compounds was compared to that of oxygen. Uptake and elimination rates were compared to weight and estimated (gill) exchange areas. The role of weight and its implications for extrapolations of bioconcentration parameters to other species and sizes will be discussed.« less

Brownian aggregation rate of colloid particles with several active sites

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

Nekrasov, Vyacheslav M.; Yurkin, Maxim A.; Chernyshev, Andrei V., E-mail: chern@ns.kinetics.nsc.ru

2014-08-14

We theoretically analyze the aggregation kinetics of colloid particles with several active sites. Such particles (so-called “patchy particles”) are well known as chemically anisotropic reactants, but the corresponding rate constant of their aggregation has not yet been established in a convenient analytical form. Using kinematic approximation for the diffusion problem, we derived an analytical formula for the diffusion-controlled reaction rate constant between two colloid particles (or clusters) with several small active sites under the following assumptions: the relative translational motion is Brownian diffusion, and the isotropic stochastic reorientation of each particle is Markovian and arbitrarily correlated. This formula was shownmore » to produce accurate results in comparison with more sophisticated approaches. Also, to account for the case of a low number of active sites per particle we used Monte Carlo stochastic algorithm based on Gillespie method. Simulations showed that such discrete model is required when this number is less than 10. Finally, we applied the developed approach to the simulation of immunoagglutination, assuming that the formed clusters have fractal structure.« less

Equilibrium and kinetic adsorption study of a cationic dye by a natural adsorbent--silkworm pupa.

PubMed

Noroozi, B; Sorial, G A; Bahrami, H; Arami, M

2007-01-02

In this work the use of silkworm pupa, which is the waste of silk spinning industries has been investigated as an adsorbent for the removal of C.I. Basic Blue 41. The amino acid nature of the pupa provided a reasonable capability for dye removal. Equilibrium adsorption isotherms and kinetics were investigated. The adsorption equilibrium data were analyzed by using various adsorption isotherm models and the results have shown that adsorption behavior of the dye could be described reasonably well by either Langmuir or Freundlich models. The characteristic parameters for each isotherm have been determined. The monolayer adsorption capacity was determined to be 555 mg/g. Kinetic studies indicated that the adsorption follows pseudo-second-order kinetics with a rate constant of 0.0434 and 0.0572 g/min mg for initial dye concentration of 200 mg/l at 20 and 40 degrees C, respectively. Kinetic studies showed that film diffusion and intra-particle diffusion were simultaneously operating during the adsorption process. The rate constant for intra-particle diffusion was estimated to be 1.985 mg/g min(0.5).

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Moore, Arnold R.

1984-01-01

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV for each wavelength. A drop of a transparent electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 volts couples the SPV to a measurement system. The drop of redox couple solution functions to create a liquid Schottky barrier at the surface of the material. Illumination light is passed through a transparent rod supported over the surface and through the drop of transparent electrolyte. The drop is held in the gap between the rod and the surface. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.

Liquid-phase electroepitaxy - Dopant segregation

NASA Technical Reports Server (NTRS)

Lagowski, J.; Jastrzebski, L.; Gatos, H. C.

1980-01-01

A theoretical model is presented which accounts for the dopant segregation in liquid-phase electroepitaxy in terms of dopant transport in the liquid phase (by electromigration and diffusion), the growth velocity, and the Peltier effect at the substrate-solution interface. The contribution of dopant electromigration to the magnitude of the effective segregation coefficient is dominant in the absence of convection; the contribution of the Peltier effect becomes significant only in the presence of pronounced convection. Quantitative expressions which relate the segregation coefficient to the growth parameters also permit the determination of the diffusion constant and electromigration mobility of the dopant in the liquid phase. The model was found to be in good agreement with the measured segregation characteristics of Sn in the electroepitaxial growth of GaAs from Ga-As solutions. For Sn in Ga-As solution at 900 C the diffusion constant was found to be 4 x 10 to the -5 sq cm/s and the electromigration velocity (toward the substrate with a positive polarity 2 x 10 to the -5 cm/s current density of 10 A/sq cm.

Many Body Effects on Particle Diffusion in Polymer Nanocomposites

NASA Astrophysics Data System (ADS)

Dell, Zachary E.; Schweizer, Kenneth S.

2014-03-01

Recent statistical mechanical theories of nanoparticle motion in polymer melts and networks have focused on the dilute particle limit. By combining PRISM theory predictions for microscopic structural correlations, and a new formulation of self-consistent dynamical mode coupling theory, we extend dilute theories to finite filler loading. As a minimalist model, the polymer dynamics are first assumed to be unperturbed by the presence of the nanoparticles. The long time particle diffusivity in unentangled and entangled melts is determined as a function of polymer tube diameter and radius of gyration, nanoparticle diameter, and polymer-filler attraction strength under both constant volume and constant pressure situations. The influence of nanocomposite statistical structure (depletion, steric stabilization, bridging) on dynamics is also investigated. Using recent theoretical developments for predicting tube diameters in nanocomposites, the consequences of filler-induced tube dilation on nanoparticle motion is established. In entangled melts, increasing filler loading first modestly speeds up diffusion, and then dramatically when the inter-filler separation becomes smaller than the tube diameter. At very high loadings, a filler glass transition is generically predicted.

Mixed convection of magnetohydrodynamic nanofluids inside microtubes at constant wall temperature

NASA Astrophysics Data System (ADS)

Moshizi, S. A.; Zamani, M.; Hosseini, S. J.; Malvandi, A.

2017-05-01

Laminar fully developed mixed convection of magnetohydrodynamic nanofluids inside microtubes at a constant wall temperature (CWT) under the effects of a variable directional magnetic field is investigated numerically. Nanoparticles are assumed to have slip velocities relative to the base fluid owing to thermophoretic diffusion (temperature gradient driven force) and Brownian diffusion (concentration gradient driven force). The no-slip boundary condition is avoided at the fluid-solid mixture to assess the non-equilibrium region at the fluid-solid interface. A scale analysis is performed to estimate the relative significance of the pertaining parameters that should be included in the governing equations. After the effects of pertinent parameters on the pressure loss and heat transfer enhancement were considered, the figure of merit (FoM) is employed to evaluate and optimize the thermal performance of heat exchange equipment. The results indicate the optimum thermal performance is obtained when the thermophoresis overwhelms the Brownian diffusion, which is for larger nanoparticles. This enhancement boosts when the buoyancy force increases. In addition, increasing the magnetic field strength and slippage at the fluid-solid interface enhances the thermal performance.

Study of sorption-retarded U(VI) diffusion in Hanford silt/clay material.

PubMed

Bai, Jing; Liu, Chongxuan; Ball, William P

2009-10-15

A diffusion cell method was applied to measure the effective pore diffusion coefficient (Dp) for U(VI) under strictly controlled chemical conditions in a silt/clay sediment from the U.S. Department of Energy Hanford site, WA. "Inward-flux" diffusion studies were conducted in which [U(VI)] in both aqueous and solid phases was measured as a function of distance in the diffusion cell under conditions of constant concentration at the cell boundaries. A sequential extraction method was developed to measure sorbed contaminant U(VI) in the solid phase containing extractable background U(VI). The effect of sorption kinetics on U(VI) interparticle diffusion was evaluated by comparing sorption-retarded diffusion models with sorption described either as equilibrium or intraparticle diffusion-limited processes. Both experimental and modeling results indicated that (1) a single pore diffusion coefficient can simulate the diffusion of total aqueous U(VI), and (2) the local equilibrium assumption (LEA) is appropriate for modeling sorption-retarded diffusion under the given experimental conditions. Dp of 1.6-1.7 x 10(-6) cm2/s was estimated in aqueous solution at pH 8.0 and saturated with respect to calcite, as relevant to some subsurface regions of the Hanford site.

Polycomb group protein complexes exchange rapidly in living Drosophila.

PubMed

Ficz, Gabriella; Heintzmann, Rainer; Arndt-Jovin, Donna J

2005-09-01

Fluorescence recovery after photobleaching (FRAP) microscopy was used to determine the kinetic properties of Polycomb group (PcG) proteins in whole living Drosophila organisms (embryos) and tissues (wing imaginal discs and salivary glands). PcG genes are essential genes in higher eukaryotes responsible for the maintenance of the spatially distinct repression of developmentally important regulators such as the homeotic genes. Their absence, as well as overexpression, causes transformations in the axial organization of the body. Although protein complexes have been isolated in vitro, little is known about their stability or exact mechanism of repression in vivo. We determined the translational diffusion constants of PcG proteins, dissociation constants and residence times for complexes in vivo at different developmental stages. In polytene nuclei, the rate constants suggest heterogeneity of the complexes. Computer simulations with new models for spatially distributed protein complexes were performed in systems showing both diffusion and binding equilibria, and the results compared with our experimental data. We were able to determine forward and reverse rate constants for complex formation. Complexes exchanged within a period of 1-10 minutes, more than an order of magnitude faster than the cell cycle time, ruling out models of repression in which access of transcription activators to the chromatin is limited and demonstrating that long-term repression primarily reflects mass-action chemical equilibria.

Meta-analysis of diffusion metrics for the prediction of tumor grade in gliomas.

PubMed

Miloushev, V Z; Chow, D S; Filippi, C G

2015-02-01

Diffusion tensor metrics are potential in vivo quantitative neuroimaging biomarkers for the characterization of brain tumor subtype. This meta-analysis analyzes the ability of mean diffusivity and fractional anisotropy to distinguish low-grade from high-grade gliomas in the identifiable tumor core and the region of peripheral edema. A meta-analysis of articles with mean diffusivity and fractional anisotropy data for World Health Organization low-grade (I, II) and high-grade (III, IV) gliomas, between 2000 and 2013, was performed. Pooled data were analyzed by using the odds ratio and mean difference. Receiver operating characteristic analysis was performed for patient-level data. The minimum mean diffusivity of high-grade gliomas was decreased compared with low-grade gliomas. High-grade gliomas had decreased average mean diffusivity values compared with low-grade gliomas in the tumor core and increased average mean diffusivity values in the peripheral region. High-grade gliomas had increased FA values compared with low-grade gliomas in the tumor core, decreased values in the peripheral region, and a decreased fractional anisotropy difference between the tumor core and peripheral region. The minimum mean diffusivity differs significantly with respect to the World Health Organization grade of gliomas. Statistically significant effects of tumor grade on average mean diffusivity and fractional anisotropy were observed, supporting the concept that high-grade tumors are more destructive and infiltrative than low-grade tumors. Considerable heterogeneity within the literature may be due to systematic factors in addition to underlying lesion heterogeneity. © 2015 by American Journal of Neuroradiology.

Consecutive assessment of FA and ADC values of normal lumbar nerve roots from the junction of the dura mater.

PubMed

Miyagi, Ryo; Sakai, Toshinori; Yamabe, Eiko; Yoshioka, Hiroshi

2015-06-27

Diffusion weighted imaging (DWI) and diffusion tensor imaging (DTI) are widely used in the evaluation of the central nervous system and recently have been reported as a potential tool for diagnosis of the peripheral nerve or the lumbar nerve entrapment. The purpose of this study was to evaluate consecutive changes in apparent diffusion coefficient (ADC) and fractional anisotropy (FA) values of normal lumbar nerve roots from the junction of the dura mater. The lumbar spinal nerves were examined in 6 male healthy volunteers (mean age, 35 years) with no experiences of sciatica, with a 3.0-T MR unit using a five-element phased-array surface coil. DTI was performed with the following imaging parameters: 11084.6/73.7 ms for TR/TE; b-value, 800 s/mm2; MPG, 33 directions; slice thickness, 1.5 mm; and total scan time, 7 min 35 s. ADC and FA values at all consecutive points along the L4, L5 and S1 nerves were quantified on every 1.5 mm slice from the junction of the dura mater using short fiber tracking. ADC values of all L4, 5, and S1 nerve roots decreased linearly up to 15 mm from the dura junction and was constant distally afterward. ADC values in the proximal portion demonstrated S1 > L5 > L4 (p < 0.05). On the other hand, FA values increased linearly up to 15 mm from the dura junction, and was constant distally afterward. FA values in the proximal portion showed L4 > L5 > S1 (p < 0.05). Our study demonstrated that ADC and FA values of each L4, 5, and S1 at the proximal portion from the junction of the dura matter changed linearly. It would be useful to know the normal profile of DTI values by location of each nerve root so that we can detect subtle abnormalities in each nerve root.

The effect of recombination and attachment on meteor radar diffusion coefficient profiles

NASA Astrophysics Data System (ADS)

Lee, C. S.; Younger, J. P.; Reid, I. M.; Kim, Y. H.; Kim, J.-H.

2013-04-01

Estimates of the ambipolar diffusion coefficient producedusing meteor radar echo decay times display an increasing trend below 80-85 km, which is inconsistent with a diffusion-only theory of the evolution of meteor trails. Data from the 33 MHz meteor radar at King Sejong Station, Antarctica, have been compared with observations from the Aura Earth Observing System Microwave Limb Sounder satellite instrument. It has been found that the height at which the diffusion coefficient gradient reverses follows the height of a constant neutral atmospheric density surface. Numerical simulations of meteor trail diffusion including dissociative recombination with atmospheric ions and three-body attachment of free electrons to neutral molecules indicate that three-body attachment is responsible for the distortion of meteor radar diffusion coefficient profiles at heights below 90 km, including the gradient reversal below 80-85 km. Further investigation has revealed that meteor trails with low initial electron line density produce decay times more consistent with a diffusion-only model of meteor trail evolution.

Influence of tissue metabolism and capillary oxygen supply on arteriolar oxygen transport: a computational model.

PubMed

Moschandreou, T E; Ellis, C G; Goldman, D

2011-07-01

We present a theoretical model for steady-state radial and longitudinal oxygen transport in arterioles containing flowing blood (plasma and red blood cells) and surrounded by living tissue. This model combines a detailed description of convective and diffusive oxygen transport inside the arteriole with a novel boundary condition at the arteriolar lumen surface, and the results provide new mass transfer coefficients for computing arteriolar O(2) losses based on far-field tissue O(2) tension and in the presence of spatially distributed capillaries. A numerical procedure is introduced for calculating O(2) diffusion from an arteriole to a continuous capillary-tissue matrix immediately adjacent to the arteriole. The tissue O(2) consumption rate is assumed to be constant and capillaries act as either O(2) sources or sinks depending on the local O(2) environment. Using the model, O(2) saturation (SO(2)) and tension (PO(2)) are determined for the intraluminal region of the arteriole, as well as for the extraluminal region in the neighbouring tissue. Our model gives results that are consistent with available experimental data and previous intraluminal transport models, including appreciable radial decreases in intraluminal PO(2) for all vessel diameters considered (12-100 μm) and slower longitudinal decreases in PO(2) for larger vessels than for smaller ones, and predicts substantially less diffusion of O(2) from arteriolar blood than do models with PO(2) specified at the edge of the lumen. The dependence of the new mass transfer coefficients on vessel diameter, SO(2) and far-field PO(2) is calculated allowing their application to a wide range of physiological situations. This novel arteriolar O(2) transport model will be a vital component of future integrated models of microvascular regulation of O(2) supply to capillary beds and the tissue regions they support. Copyright © 2011 Elsevier Inc. All rights reserved.

Effects of H{sub 2} enrichment on the propagation characteristics of CH{sub 4}-air triple flames

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

Briones, Alejandro M.; Aggarwal, Suresh K.; Katta, Viswanath R.

The effects of H{sub 2} enrichment on the propagation of laminar CH{sub 4}-air triple flames in axisymmetric coflowing jets are numerically investigated. A comprehensive, time-dependent computational model, which employs a detailed description of chemistry and transport, is used to simulate the transient ignition and flame propagation phenomena. Flames are ignited in a jet-mixing layer far downstream of the burner. Following ignition, a well-defined triple flame is formed that propagates upstream along the stoichiometric mixture fraction line with a nearly constant displacement velocity. As the flame approaches the burner, it transitions to a double flame, and subsequently to a burner-stabilized nonpremixedmore » flame. Predictions are validated using measurements of the displacement flame velocity. As the H{sub 2} concentration in the fuel blend is increased, the displacement flame velocity and local triple flame speed increase progressively due to the enhanced chemical reactivity, diffusivity, and preferential diffusion caused by H{sub 2} addition. In addition, the flammability limits associated with the triple flames are progressively extended with the increase in H{sub 2} concentration. The flame structure and flame dynamics are also markedly modified by H{sub 2} enrichment, which substantially increases the flame curvature and mixture fraction gradient, as well as the hydrodynamic and curvature-induced stretch near the triple point. For all the H{sub 2}-enriched methane-air flames investigated in this study, there is a negative correlation between flame speed and stretch, with the flame speed decreasing almost linearly with stretch, consistent with previous studies. The H{sub 2} addition also modifies the flame sensitivity to stretch, as it decreases the Markstein number (Ma), implying an increased tendency toward diffusive-thermal instability (i.e. Ma {yields} 0). These results are consistent with the previously reported experimental results for outwardly propagating spherical flames burning a mixture of natural gas and hydrogen. (author)« less

Larson-Miller Constant of Heat-Resistant Steel

NASA Astrophysics Data System (ADS)

Tamura, Manabu; Abe, Fujio; Shiba, Kiyoyuki; Sakasegawa, Hideo; Tanigawa, Hiroyasu

2013-06-01

Long-term rupture data for 79 types of heat-resistant steels including carbon steel, low-alloy steel, high-alloy steel, austenitic stainless steel, and superalloy were analyzed, and a constant for the Larson-Miller (LM) parameter was obtained in the current study for each material. The calculated LM constant, C, is approximately 20 for heat-resistant steels and alloys except for high-alloy martensitic steels with high creep resistance, for which C ≈ 30 . The apparent activation energy was also calculated, and the LM constant was found to be proportional to the apparent activation energy with a high correlation coefficient, which suggests that the LM constant is a material constant possessing intrinsic physical meaning. The contribution of the entropy change to the LM constant is not small, especially for several martensitic steels with large values of C. Deformation of such martensitic steels should accompany a large entropy change of 10 times the gas constant at least, besides the entropy change due to self-diffusion.

Robust three-body water simulation model

NASA Astrophysics Data System (ADS)

Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L.

2011-05-01

The most common potentials used in classical simulations of liquid water assume a pairwise additive form. Although these models have been very successful in reproducing many properties of liquid water at ambient conditions, none is able to describe accurately water throughout its complicated phase diagram. The primary reason for this is the neglect of many-body interactions. To this end, a simulation model with explicit three-body interactions was introduced recently [R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008), 10.1021/jp8009468]. This model was parameterized to fit the experimental O-O radial distribution function and diffusion constant. Herein we reparameterize the model, fitting to a wider range of experimental properties (diffusion constant, rotational correlation time, density for the liquid, liquid/vapor surface tension, melting point, and the ice Ih density). The robustness of the model is then verified by comparing simulation to experiment for a number of other quantities (enthalpy of vaporization, dielectric constant, Debye relaxation time, temperature of maximum density, and the temperature-dependent second and third virial coefficients), with good agreement.

Spin relaxation measurements of electrostatic bias in intermolecular exploration

NASA Astrophysics Data System (ADS)

Teng, Ching-Ling; Bryant, Robert G.

2006-04-01

We utilize the paramagnetic contribution to proton spin-lattice relaxation rate constants induced by freely diffusing charged paramagnetic centers to investigate the effect of charge on the intermolecular exploration of a protein by the small molecule. The proton NMR spectrum provided 255 resolved resonances that report how the explorer molecule local concentration varies with position on the surface. The measurements integrate over local dielectric constant variations, and, in principle, provide an experimental characterization of the surface free energy sampling biases introduced by the charge distribution on the protein. The experimental results for ribonuclease A obtained using positive, neutral, and negatively charged small nitroxide radicals are qualitatively similar to those expected from electrostatic calculations. However, while systematic electrostatic trends are apparent, the three different combinations of the data sets do not yield internally consistent values for the electrostatic contribution to the intermolecular free energy. We attribute this failure to the weakness of the electrostatic sampling bias for charged nitroxides in water and local variations in effective translational diffusion constant at the water-protein interface, which enters the nuclear spin relaxation equations for the nitroxide-proton dipolar coupling.

Distance-dependent diffusion-controlled reaction of •NO and O2•- at chemical equilibrium with ONOO-.

PubMed

Botti, Horacio; Möller, Matías N; Steinmann, Daniel; Nauser, Thomas; Koppenol, Willem H; Denicola, Ana; Radi, Rafael

2010-12-16

The fast reaction of (•)NO and O(2)(•-) to give ONOO(-) has been extensively studied at irreversible conditions, but the reasons for the wide variations in observed forward rate constants (3.8 ≤ k(f) ≤ 20 × 10(9) M(-1) s(-1)) remain unexplained. We characterized the diffusion-dependent aqueous (pH > 12) chemical equilibrium of the form (•)NO + O(2)(•-) = ONOO(-) with respect to its dependence on temperature, viscosity, and [ONOO(-)](eq) by determining [ONOO(-)](eq) and [(•)NO](eq). The equilibrium forward reaction rate constant (k(f)(eq)) has negative activation energy, in contrast to that found under irreversible conditions. In contradiction to the law of mass action, we demonstrate that the equilibrium constant depends on ONOO(-) concentration. Therefore, a wide range of k(f)(eq) values could be derived (7.5-21 × 10(9) M(-1) s(-1)). Of general interest, the variations in k(f) can thus be explained by its dependence on the distance between ONOO(-) particles (sites of generation of (•)NO and O(2)(•-)).

Electron transfer by excited benzoquinone anions: slow rates for two-electron transitions.

PubMed

Zamadar, Matibur; Cook, Andrew R; Lewandowska-Andralojc, Anna; Holroyd, Richard; Jiang, Yan; Bikalis, Jin; Miller, John R

2013-09-05

Electron transfer (ET) rate constants from the lowest excited state of the radical anion of benzoquinone, BQ(-•)*, were measured in THF solution. Rate constants for bimolecular electron transfer reactions typically reach the diffusion-controlled limit when the free-energy change, ΔG°, reaches -0.3 eV. The rate constants for ET from BQ(-•)* are one-to-two decades smaller at this energy and do not reach the diffusion-controlled limit until -ΔG° is 1.5-2.0 eV. The rates are so slow probably because a second electron must also undergo a transition to make use of the energy of the excited state. Similarly, ET, from solvated electrons to neutral BQ to form the lowest excited state, is slow, while fast ET is observed at a higher excited state, which can be populated in a transition involving only one electron. A simple picture based on perturbation theory can roughly account for the control of electron transfer by the need for transition of a second electron. The picture also explains how extra driving force (-ΔG°) can restore fast rates of electron transfer.

[The effects of various factors on the in vitro velocity of drug release from repository tablets. Part 4: Isoniazid (Rimicid) respository tablets (author's transl)].

PubMed

Tomassini, L; Michailova, D; Naplatanova, D; Slavtschev, P

1979-12-01

The authors investigated the release of isoniazid from repository tablets as related to form, processing technology, strength constant and storage for 5 years. On determining the diffusion coefficient (D), the initial dissolution rate (Vo) and the time required for the diffusion of the releasing medium to the middle of the tablet (t1/2), it was found that the difference in release rate between the flat and the biconvex tablets is small. Furthermore, it was stated that the three-layer tablets have very high D and Vo values and very low t1/2 values, for what reason they are unsuited for repository tablets of the composition under investigation. Moreover, it was found that an increase of the strength constant does not affect the D, t1/2 and Vo values, and that the release of isoniazid is retarded only in flat tablets with the highest strength constant. Storage exerts no effect on the drug release from these tablets. The industrial production of these tablets is under way.

Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes

NASA Astrophysics Data System (ADS)

Teng, Xiaojing; Huang, Qi; Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2018-06-01

The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations. The decrease in the diffusivity of water with the concentration of simple ions and urea can be described by a simple model in which the water molecules hydrogen bonded to the solutes are considered to diffuse at the same rate as the solutes, while the remainder of the water molecules are considered to be bulk and diffuse at almost the same rate as pure water. On the other hand, the decrease in the diffusivity of water with the concentration of TMAO is apparently affected by a decrease in the diffusion rate of the bulk water molecules in addition to the decrease due to the water molecules hydrogen bonded to TMAO. In other words, TMAO enhances the viscosity of water, while urea barely affects it. Overall, this separation of water molecules into those that are hydrogen bonded to solute and those that are bulk can provide a useful means of understanding the short- and long-range effects of solutes on water.

Normal-metal quasiparticle traps for superconducting qubits

NASA Astrophysics Data System (ADS)

Riwar, R.-P.; Hosseinkhani, A.; Burkhart, L. D.; Gao, Y. Y.; Schoelkopf, R. J.; Glazman, L. I.; Catelani, G.

2016-09-01

The presence of quasiparticles in superconducting qubits emerges as an intrinsic constraint on their coherence. While it is difficult to prevent the generation of quasiparticles, keeping them away from active elements of the qubit provides a viable way of improving the device performance. Here we develop theoretically and validate experimentally a model for the effect of a single small trap on the dynamics of the excess quasiparticles injected in a transmon-type qubit. The model allows one to evaluate the time it takes to evacuate the injected quasiparticles from the transmon as a function of trap parameters. With the increase of the trap size, this time decreases monotonically, saturating at the level determined by the quasiparticles diffusion constant and the qubit geometry. We determine the characteristic trap size needed for the relaxation time to approach that saturation value.

Numerical simulation of nanofluids based on power-law fluids with flow and heat transfer

NASA Astrophysics Data System (ADS)

Li, Lin; Jiang, Yongyue; Chen, Aixin

2017-04-01

In this paper, we investigate the heat transfer of nanofluids based on power-law fluids and movement of nanoparticles with the effect of thermophoresis in a rotating circular groove. The velocity of circular groove rotating is a constant and the temperature on the wall is kept to be zero all the time which is different from the temperature of nanofluids in the initial time. The effects of thermophoresis and Brownian diffusion are considered in temperature and concentration equations, and it is assumed that the thermal conductivity of nanofluids is a function of concentration of nanoparticles. Based on numerical results, it can be found that nanofluids improve the process of heat transfer than base fluids in a rotating circular groove. The enhancement of heat transfer increases as the power law index of base fluids decreases.

Computer study the oxygen release from Al melts

NASA Astrophysics Data System (ADS)

Y Galashev, Alexander; Rakhmanova, Oksana R.

2018-02-01

The behavior of oxygen ions in the Al melts under action of a constant electric field was studied by molecular dynamics. The rate of O2- ions moving up from the cathode to the melt surface increases. The time of the first ion reaching the surface decreases with increase in O2- concentration. The Al and O2- self-diffusion coefficients increase with increasing concentration of ions in the system. The structure of the neighborhood of oxygen ions was studied in detail by statistical geometry. The distributions of truncated Voronoi polyhedra according to the number of faces and of faces according to the number of sides were determined. Simplified polyhedra were obtained after elimination of small-scale thermal fluctuations from the model. The picture of the oxygen ions final location can vary greatly depending on the boundary conditions and their application sequence.

Matrix models for size-structured populations: unrealistic fast growth or simply diffusion?

PubMed

Picard, Nicolas; Liang, Jingjing

2014-01-01

Matrix population models are widely used to study population dynamics but have been criticized because their outputs are sensitive to the dimension of the matrix (or, equivalently, to the class width). This sensitivity is concerning for the population growth rate (λ) because this is an intrinsic characteristic of the population that should not depend on the model specification. It has been suggested that the sensitivity of λ to matrix dimension was linked to the existence of fast pathways (i.e. the fraction of individuals that systematically move up a class), whose proportion increases when class width increases. We showed that for matrix population models with growth transition only from class i to class i + 1, λ was independent of the class width when the mortality and the recruitment rates were constant, irrespective of the growth rate. We also showed that if there were indeed fast pathways, there were also in about the same proportion slow pathways (i.e. the fraction of individuals that systematically remained in the same class), and that they jointly act as a diffusion process (where diffusion here is the movement in size of an individual whose size increments are random according to a normal distribution with mean zero). For 53 tree species from a tropical rain forest in the Central African Republic, the diffusion resulting from common matrix dimensions was much stronger than would be realistic. Yet, the sensitivity of λ to matrix dimension for a class width in the range 1-10 cm was small, much smaller than the sampling uncertainty on the value of λ. Moreover, λ could either increase or decrease when class width increased depending on the species. Overall, even if the class width should be kept small enough to limit diffusion, it had little impact on the estimate of λ for tree species.

The Use Of Fluorescence Quenching To Measure Oxygen Concentration

NASA Astrophysics Data System (ADS)

Cox, M. E.; Dunn, B.

1986-01-01

The method of fluorescence quenching is used to measure the concentration of molecular oxygen. The method is rapid, reversible, and does not consume oxygen. The method may provide the basis for a unique biomedical sensor. The key to developing such a device lies in the choice of a fluorophor/polymer composite matrix having the desired optical and transport properties. Experimental results will be presented for certain parameters essential for assessing device development. The properties of interest include the kinetics of fluorescence quenching, the biomolecular rate constants, the temperature dependence of oxygen solubility and diffusivity in the composite matrix, and the oxygen diffusion coefficient. Poly(dimethyl siloxane) [PDMS] was chosen as the polymer host because it is biocompatible, hydrophobic, has a high diffusivity for the simple gases, and is easily bonded to fused silica. 9,10-diphenyl anthracene [9,10-D] was selected since it is readily soluble in a number of organic solvents, has an excitation spectrum in the near UV, an emission spectrum in the visible, a long fluorescence lifetime, and a high quantum yield. When incorporated into PDMS, the optical spectra of 9,10-D does not alter appreciably. The response time of the device is determined by the solution/diffusion kinetics of oxygen in PDMS. The solubility of oxygen in PDMS decreases with increasing temperature and an enthalpy of solution of off = -3.0 kcal/mole. (1) The diffusion of oxyzen in PDMS is found to obey an Arrhenius relation over the temperature range of 5'C to 450C with D = Do exp (-ED/RT) (2) where Do = 0.115 cm2/s (3) and ED = 4.77 kcal/mole. (4) Results of these studies indicate that an appropriate device, based on a fluorophor/polymer composite, for the measurement of oxygen concentration should be sensitive over those ranges which are important for physiological monitoring.

The effects of surface chemistry of mesoporous silica materials and solution pH on kinetics of molsidomine adsorption

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

Dolinina, E.S.; Parfenyuk, E.V., E-mail: terrakott37@mail.ru

2014-01-15

Adsorption kinetics of molsidomine on mesoporous silica material (UMS), the phenyl- (PhMS) and mercaptopropyl-functionalized (MMS) derivatives from solution with different pH and 298 K was studied. The adsorption kinetics was found to follow the pseudo-second-order kinetic model for all studied silica materials and pH. Effects of surface functional groups and pH on adsorption efficiency and kinetic adsorption parameters were investigated. At all studied pH, the highest molsidomine amount is adsorbed on PhMS due to π–π interactions and hydrogen bonding between surface groups of PhMS and molsidomine molecules. An increase of pH results in a decrease of the amounts of adsorbedmore » molsidomine onto the silica materials. Furthermore, the highest adsorption rate kinetically evaluated using a pseudo-second-order model, is observed onto UMS and it strongly depends on pH. The mechanism of the adsorption process was determined from the intraparticle diffusion and Boyd kinetic film–diffusion models. The results showed that the molsidomine adsorption on the silica materials is controlled by film diffusion. Effect of pH on the diffusion parameters is discussed. - Graphical abstract: The kinetic study showed that the k{sub 2} value, the rate constant of pseudo-second order kinetic model, is the highest for molsidomine adsorption on UMS and strongly depends on pH because it is determined by availability and accessibility of the reaction sites of the adsorbents molsidomine binding. Display Omitted - Highlights: • The adsorption capacities of UMS, PhMS and MMS were dependent on the pH. • At all studied pH, the highest molsidomine amount is adsorbed on PhMS. • The highest adsorption rate, k{sub 2}, is observed onto UMS and strongly depends on pH. • Film diffusion was the likely rate-limiting step in the adsorption process.« less

Influence of deformed surface diffuseness on alpha decay half-lives of actinides and lanthanides

NASA Astrophysics Data System (ADS)

Dahmardeh, S.; Alavi, S. A.; Dehghani, V.

2017-07-01

By using semiclassical WKB method and taking into account the Bohr-Sommerfeld quantization condition, the alpha decay half-lives of some deformed lanthanide (with 151 ≤ A ≤ 160 and 66 ≤ Z ≤ 73) and rare-earth nuclei (with 217 ≤ A ≤ 261 and 92 ≤ Z ≤ 104) have been calculated. The effective potential has been considered as sum of deformed Woods-Saxon nuclear potential, deformed Coulomb potential, and centrifugal potential. The influence of deformed surface diffuseness on the potential barrier, transmission coefficient at each angle, assault frequency, and alpha decay half-lives has been investigated. Good agreement between calculated half-lives with deformed surface diffuseness and experiment is observed. Relative differences between calculated half-lives with deformed surface diffuseness and with constant surface diffuseness were significant.

Analysis and design of numerical schemes for gas dynamics. 2: Artificial diffusion and discrete shock structure

NASA Technical Reports Server (NTRS)

Jameson, Antony

1994-01-01

The effect of artificial diffusion on discrete shock structures is examined for a family of schemes which includes scalar diffusion, convective upwind and split pressure (CUSP) schemes, and upwind schemes with characteristics splitting. The analysis leads to conditions on the diffusive flux such that stationary discrete shocks can contain a single interior point. The simplest formulation which meets these conditions is a CUSP scheme in which the coefficients of the pressure differences is fully determined by the coefficient of convective diffusion. It is also shown how both the characteristic and CUSP schemes can be modified to preserve constant stagnation enthalpy in steady flow, leading to four variants, the E and H-characteristic schemes, and the E and H-CUSP schemes. Numerical results are presented which confirm the properties of these schemes.

Observation of Failure and Domain Switching in Lead Zirconate Titanate Ceramics

NASA Astrophysics Data System (ADS)

Okayasu, Mitsuhiro; Sugiyama, Eriko; Sato, Kazuto; Mizuno, Mamoru

The mechanical and electrical properties (electromechanical coupling coefficient, piezoelectric constant and dielectric constant) of lead zirconate titanate (PZT) ceramics are investigated during mechanical static and cyclic loading. There are several failure characteristics which can alter the material properties of PZT ceramics. The elastic constant increases and electrical properties decrease with increasing the applied load. This is due to the internal strain arising from the domain switching. In this case, 90° domain switching occurs anywhere in the samples as the sample is loaded. It is also apparent that electrogenesis occurs several times during cyclic loading to the final fracture. This occurrence is related to the domain switching. The elastic constant and electrical properties can decrease because of crack generation in the PZT ceramics. Moreover, the elastic constant increases with increase of the mechanical load and decreases with decrease of the load. On the contrary, the opposite sense of change of the electrical properties is observed.

Causal electric charge diffusion and balance functions in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Kapusta, Joseph I.; Plumberg, Christopher

2018-01-01

We study the propagation and diffusion of electric charge fluctuations in high-energy heavy-ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form limits the speed at which charge can propagate. Including the noise term in the current, which arises uniquely from the fluctuation-dissipation theorem, we calculate the balance functions for charged hadrons in a simple 1+1-dimensional Bjorken hydrodynamical model. Limiting the speed of propagation of charge fluctuations increases the height and reduces the width of these balance functions when plotted versus rapidity. We also estimate the numerical value of the associated diffusion time constant from anti-de Sitter-space/conformal-field theory.

Open quantum random walks: Bistability on pure states and ballistically induced diffusion

NASA Astrophysics Data System (ADS)

Bauer, Michel; Bernard, Denis; Tilloy, Antoine

2013-12-01

Open quantum random walks (OQRWs) deal with quantum random motions on a line for systems with internal and orbital degrees of freedom. The internal system behaves as a quantum random gyroscope coding for the direction of the orbital moves. We reveal the existence of a transition, depending on OQRW moduli, in the internal system behaviors from simple oscillations to random flips between two unstable pure states. This induces a transition in the orbital motions from the usual diffusion to ballistically induced diffusion with a large mean free path and large effective diffusion constant at large times. We also show that mixed states of the internal system are converted into random pure states during the process. We touch upon possible experimental realizations.

Diffusion Decision Model: Current Issues and History

PubMed Central

Ratcliff, Roger; Smith, Philip L.; Brown, Scott D.; McKoon, Gail

2016-01-01

There is growing interest in diffusion models to represent the cognitive and neural processes of speeded decision making. Sequential-sampling models like the diffusion model have a long history in psychology. They view decision making as a process of noisy accumulation of evidence from a stimulus. The standard model assumes that evidence accumulates at a constant rate during the second or two it takes to make a decision. This process can be linked to the behaviors of populations of neurons and to theories of optimality. Diffusion models have been used successfully in a range of cognitive tasks and as psychometric tools in clinical research to examine individual differences. In this article, we relate the models to both earlier and more recent research in psychology. PMID:26952739

An approximate analysis of the diffusing flow in a self-controlled heat pipe.

NASA Technical Reports Server (NTRS)

Somogyi, D.; Yen, H. H.

1973-01-01

Constant-density two-dimensional axisymmetric equations are presented for the diffusing flow of a class of self-controlled heat pipes. The analysis is restricted to the vapor space. Condensation of the vapor is related to its mass fraction at the wall by the gas kinetic formula. The Karman-Pohlhausen integral method is applied to obtain approximate solutions. Solutions are presented for a water heat pipe with neon control gas.

Diffusion-weighted imaging and diffusion tensor imaging of asymptomatic lumbar disc herniation.

PubMed

Sakai, Toshinori; Miyagi, Ryo; Yamabe, Eiko; Fujinaga, Yasunari; N Bhatia, Nitin; Yoshioka, Hiroshi

2014-01-01

Diffusion-weighted imaging (DWI) and diffusion tensor imaging (DTI) were performed on a healthy 31-year-old man with asymptomatic lumbar disc herniation. Although the left S1 nerve root was obviously entrapped by a herniated mass, neither DWI nor DTI showed any significant findings for the nerve root. Decreased apparent diffusion coefficient (ADC) values and increased fractional anisotropy (FA) values were found. These results are contrary to those in previously published studies of symptomatic patients, in which a combination of increased ADC and decreased FA seem to have a relationship with nerve injury and subsequent symptoms, such as leg pain or palsy. Our results seen in an asymptomatic subject suggest that the compressed nerve with no injury, such as edema, demyelination, or persistent axonal injury, may be indicated by a combination of decreased ADC and increased FA. ADC and FA could therefore be potential tools to elucidate the pathomechanism of radiculopathy.

Differential expression of survival proteins during decreased intracellular oxygen tension in brain endothelial cells of grey mullets.

PubMed

Ekambaram, Padmini; Narayanan, Meenakshi; Parasuraman, Parimala

2017-02-15

The brain requires constant oxygen supply to perform its biological functions essential for survival. Because of low oxygen capacity and poor oxygen diffusibility of water, many fish species have evolved various adaptive mechanisms to cope with depleted oxygen. Endothelial cells (EC) are the primary components responsible for controlled environment of brain. Brain homeostasis largely depends on integrity of the EC. To elucidate their adaptive strategy, EC were isolated from the fish brain of Kovalam-control site and Ennore estuary-test/field hypoxic site and were subjected to low oxygen tension in laboratory. Cell viability, 4-hydroxynonenal (4HNE) and total antioxidant capacity (TAC) were analyzed to ascertain stress. Hypoxic insult, cytoprotective role of HSPs and apoptotic effect were analyzed by assessing hypoxia-inducible-factor-α (HIF1α), heat-shock-protein-70 (HSP70), heme-oxygenase 1 (HO-1), and apoptosis signal regulating kinase-1 (ASK1). This study evidenced that HSP70 and HO-1 are the key stress proteins, confer high tolerance to decreased oxygen tension mediated stress. Copyright © 2016 Elsevier Ltd. All rights reserved.

Spontaneous synthesis of gold nanoparticles on gum arabic-modified iron oxide nanoparticles as a magnetically recoverable nanocatalyst.

PubMed

Wu, Chien-Chen; Chen, Dong-Hwang

2012-06-19

A novel magnetically recoverable Au nanocatalyst was fabricated by spontaneous green synthesis of Au nanoparticles on the surface of gum arabic-modified Fe3O4 nanoparticles. A layer of Au nanoparticles with thickness of about 2 nm was deposited on the surface of gum arabic-modified Fe3O4 nanoparticles, because gum arabic acted as a reducing agent and a stabilizing agent simultaneously. The resultant magnetically recoverable Au nanocatalyst exhibited good catalytic activity for the reduction of 4-nitrophenol with sodium borohydride. The rate constants evaluated in terms of pseudo-first-order kinetic model increased with increase in the amount of Au nanocatalyst or decrease in the initial concentration of 4-nitrophenol. The kinetic data suggested that this catalytic reaction was diffusion-controlled, owing to the presence of gum arabic layer. In addition, this nanocatalyst exhibited good stability. Its activity had no significant decrease after five recycles. This work is useful for the development and application of magnetically recoverable Au nanocatalyst on the basis of green chemistry principles.

Spontaneous synthesis of gold nanoparticles on gum arabic-modified iron oxide nanoparticles as a magnetically recoverable nanocatalyst

PubMed Central

2012-01-01

A novel magnetically recoverable Au nanocatalyst was fabricated by spontaneous green synthesis of Au nanoparticles on the surface of gum arabic-modified Fe3O4 nanoparticles. A layer of Au nanoparticles with thickness of about 2 nm was deposited on the surface of gum arabic-modified Fe3O4 nanoparticles, because gum arabic acted as a reducing agent and a stabilizing agent simultaneously. The resultant magnetically recoverable Au nanocatalyst exhibited good catalytic activity for the reduction of 4-nitrophenol with sodium borohydride. The rate constants evaluated in terms of pseudo-first-order kinetic model increased with increase in the amount of Au nanocatalyst or decrease in the initial concentration of 4-nitrophenol. The kinetic data suggested that this catalytic reaction was diffusion-controlled, owing to the presence of gum arabic layer. In addition, this nanocatalyst exhibited good stability. Its activity had no significant decrease after five recycles. This work is useful for the development and application of magnetically recoverable Au nanocatalyst on the basis of green chemistry principles. PMID:22713480

Non-Markovian effects in the first-passage dynamics of obstructed tracer particle diffusion in one-dimensional systems

NASA Astrophysics Data System (ADS)

Forsling, Robin; Sanders, Lloyd P.; Ambjörnsson, Tobias; Lizana, Ludvig

2014-09-01

The standard setup for single-file diffusion is diffusing particles in one dimension which cannot overtake each other, where the dynamics of a tracer (tagged) particle is of main interest. In this article, we generalize this system and investigate first-passage properties of a tracer particle when flanked by identical crowder particles which may, besides diffuse, unbind (rebind) from (to) the one-dimensional lattice with rates koff (kon). The tracer particle is restricted to diffuse with rate kD on the lattice and the density of crowders is constant (on average). The unbinding rate koff is our key parameter and it allows us to systematically study the non-trivial transition between the completely Markovian case (koff ≫ kD) to the non-Markovian case (koff ≪ kD) governed by strong memory effects. This has relevance for several quasi one-dimensional systems. One example is gene regulation where regulatory proteins are searching for specific binding sites on a crowded DNA. We quantify the first-passage time distribution, f (t) (t is time), numerically using the Gillespie algorithm, and estimate f (t) analytically. In terms of koff (keeping kD fixed), we study the transition between the two known regimes: (i) when koff ≫ kD the particles may effectively pass each other and we recover the single particle result f (t) ˜ t-3/2, with a reduced diffusion constant; (ii) when koff ≪ kD unbinding is rare and we obtain the single-file result f (t) ˜ t-7/4. The intermediate region displays rich dynamics where both the characteristic f (t) - peak and the long-time power-law slope are sensitive to koff.

Kinetics of Surface-Mediated Fibrillization of Amyloid-β (12-28) Peptides.

PubMed

Lin, Yi-Chih; Li, Chen; Fakhraai, Zahra

2018-04-17

Surfaces or interfaces are considered to be key factors in facilitating the formation of amyloid fibrils under physiological conditions. In this report, we study the kinetics of the surface-mediated fibrillization (SMF) of an amyloid-β fragment (Aβ 12-28 ) on mica. We employ a spin-coating-based drying procedure to control the exposure time of the substrate to a low-concentration peptide solution and then monitor the fibril growth as a function of time via atomic force microscopy (AFM). The evolution of surface-mediated fibril growth is quantitatively characterized in terms of the length histogram of imaged fibrils and their surface concentration. A two-dimensional (2D) kinetic model is proposed to numerically simulate the length evolution of surface-mediated fibrils by assuming a diffusion-limited aggregation (DLA) process along with size-dependent rate constants. We find that both monomer and fibril diffusion on the surface are required to obtain length histograms as a function of time that resemble those observed in experiments. The best-fit simulated data can accurately describe the key features of experimental length histograms and suggests that the mobility of loosely bound amyloid species is crucial in regulating the kinetics of SMF. We determine that the mobility exponent for the size dependence of the DLA rate constants is α = 0.55 ± 0.05, which suggests that the diffusion of loosely bound surface fibrils roughly depends on the inverse of the square root of their size. These studies elucidate the influence of deposition rate and surface diffusion on the formation of amyloid fibrils through SMF. The method used here can be broadly adopted to study the diffusion and aggregation of peptides or proteins on various surfaces to investigate the role of chemical interactions in two-dimensional fibril formation and diffusion.

Effects of Diffusion Time on Short-Range Hyperpolarized 3He Diffusivity Measurements in Emphysema

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

Gierada, David S.; Woods, Jason C.; Bierhals, Andrew J.

2009-09-28

Purpose: To characterize the effect of diffusion time on short-range hyperpolarized 3He MR diffusion measurements across a wide range of emphysema severity. Materials and Methods: 3He diffusion MR imaging was performed on 19 lungs or lobes resected from 18 subjects with varying degrees of emphysema using 3 diffusion times (1.6 msec, 5 msec, and 10 msec) at constant b value. Emphysema severity was quantified as the mean apparent diffusion coefficient (ADC) and as the percentage of pixels with ADC higher than multiple thresholds from 0.30-0.55 cm2/sec (ADC index). Quantitative histology (mean linear intercept) was obtained in 10 of the lungmore » specimens from 10 of the subjects. Results: The mean ADCs with diffusion times of 1.6, 5.0, and 10.0 msec were 0.46, 0.40, and 0.37 cm2/sec, respectively (P <0.0001, ANOVA). There was no relationship between the ADC magnitude and the effect of diffusion time on ADC values. Mean linear intercept correlated with ADC (r=0.91-0.94, P<0.001) and ADC index (r=0.78-0.92, P<0.01) at all diffusion times.« less

Wanted: Scalable Tracers for Diffusion Measurements

PubMed Central

2015-01-01

Scalable tracers are potentially a useful tool to examine diffusion mechanisms and to predict diffusion coefficients, particularly for hindered diffusion in complex, heterogeneous, or crowded systems. Scalable tracers are defined as a series of tracers varying in size but with the same shape, structure, surface chemistry, deformability, and diffusion mechanism. Both chemical homology and constant dynamics are required. In particular, branching must not vary with size, and there must be no transition between ordinary diffusion and reptation. Measurements using scalable tracers yield the mean diffusion coefficient as a function of size alone; measurements using nonscalable tracers yield the variation due to differences in the other properties. Candidate scalable tracers are discussed for two-dimensional (2D) diffusion in membranes and three-dimensional diffusion in aqueous solutions. Correlations to predict the mean diffusion coefficient of globular biomolecules from molecular mass are reviewed briefly. Specific suggestions for the 3D case include the use of synthetic dendrimers or random hyperbranched polymers instead of dextran and the use of core–shell quantum dots. Another useful tool would be a series of scalable tracers varying in deformability alone, prepared by varying the density of crosslinking in a polymer to make say “reinforced Ficoll” or “reinforced hyperbranched polyglycerol.” PMID:25319586

Solid-state diffusion-controlled growth of the phases in the Au-Sn system

NASA Astrophysics Data System (ADS)

Baheti, Varun A.; Kashyap, Sanjay; Kumar, Praveen; Chattopadhyay, Kamanio; Paul, Aloke

2018-01-01

The solid state diffusion-controlled growth of the phases is studied for the Au-Sn system in the range of room temperature to 200 °C using bulk and electroplated diffusion couples. The number of product phases in the interdiffusion zone decreases with the decrease in annealing temperature. These phases grow with significantly high rates even at the room temperature. The growth rate of the AuSn4 phase is observed to be higher in the case of electroplated diffusion couple because of the relatively small grains and hence high contribution of the grain boundary diffusion when compared to the bulk diffusion couple. The diffraction pattern analysis indicates the same equilibrium crystal structure of the phases in these two types of diffusion couples. The analysis in the AuSn4 phase relating the estimated tracer diffusion coefficients with grain size, crystal structure, the homologous temperature of experiments and the concept of the sublattice diffusion mechanism in the intermetallic compounds indicate that Au diffuses mainly via the grain boundaries, whereas Sn diffuses via both the grain boundaries and the lattice.

Effective rate constants for nanostructured heterogeneous catalysts

NASA Astrophysics Data System (ADS)

Hendy, Shaun; Gaston, Nicola; Zhang, Philip; Lund, Nat

2012-02-01

There is currently a high level of interest in the use of nanostructured materials for catalysis. For instance, gold, which is largely inert in the bulk, can exhibit strong catalytic activity when in nanoparticle form. With precious metal catalysts such as Pt and Pd in high demand, the use of these materials in nanoparticle form can also substantially reduce costs by exposure of more surface area for the same volume of material. When reactants are plentiful, the effective activity of a nanoparticulate catalyst will increase roughly with its surface area. However, under diffusion-limited conditions, the reactant must diffuse to active sites on the catalyst, so a high surface area and a high density of active sites may bring diminishing returns if reactant is consumed faster than it arrives. Here we apply a mathematical homogenisation approach to derive simple expressions for the effective reactivity of a nanostructured catalyst under diffusion limited conditions that relate the intrinsic rate constants of the surfaces presented by the catalyst to an effective rate constant. When highly active catalytic sites, such as step edges or other defects are present, we show that distinct limiting cases emerge depending on the degree of overlap of the reactant depletion zone about each site. In gases, the size of this depletion zone is approximately the mean free path, so the effective reactivity will depend on the structure of the catalyst on that scale. We discuss implications for the optimal design of nanoparticle catalysts.

Interaction of Cesium Ions with Calix[4]arene-bis(t-octylbenzo-18-crown-6): NMR and Theoretical Study

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

Kriz, Jaroslav; Dybal, Jiri; Vanura, Petr

2011-01-01

Using 1H, 13C, and 133Cs NMR spectra, it is shown that calix[4]arene-bis (t-octylbenzo-18-crown-6) (L) forms complexes with one (L 3 Cs ) and two (L 3 2Cs ) Cs ions offered by cesium bis(1,2-dicarbollide) cobaltate (CsDCC) in nitrobenzene-d5. The ions interact with all six oxygen atoms in the crown-ether ring and the electrons of the calixarene aromatic moieties. According to extraction technique, the stability constant of the first complex is log nb(L 3 Cs ) = 8.8 ( 0.1. According to 133Cs NMR spectra, the value of the equilibrium constant of the second complex is log Knb (2)(L 3 2Csmore » ) = 6.3(0.2, i.e., its stabilization constant is log nb(L 3 2Cs ) = 15.1 ( 0.3. Self-diffusion measurements by 1H pulsed-field gradient (PFG) NMRcombined with density functional theory (DFT) calculations suggest that one DCC ion is tightly associated with L 3 Cs , decreasing its positive charge and consequently stabilizing the second complex, L 3 2Cs . Using a saturation-transfer 133Cs NMR technique, the correlation times ex of chemical exchange between L 3 Cs and L 3 2Cs as well as between L 3 2Cs and free Cs ions were determined as 33.6 and 29.2 ms, respectively.« less

Dependence of radiation belt simulations to assumed radial diffusion rates

NASA Astrophysics Data System (ADS)

Drozdov, A.; Shprits, Y.; Aseev, N.; Kellerman, A. C.; Reeves, G. D.

2017-12-01

Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons due to wave-particle interaction with ultra low frequency (ULF) waves, which makes it very important for radiation belt modeling and forecasting. We investigate the sensitivity of several parameterizations of the radial diffusion including Brautigam and Albert [2000], Ozeke et al. [2014] and Ali et al. [2016] on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following previous studies, we first perform 1-D radial diffusion simulations. To take into account effects of local acceleration and loss, we perform additional 3-D simulations, including pitch-angle, energy and mixed diffusion. The obtained result demonstrates that the inclusion of local acceleration and pitch-angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable between simulations conducted with different radial diffusion parameterizations. We also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics.