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

PubMed

Merunka, Dalibor; Peric, Miroslav

2017-05-25

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

GFP as potential cellular viscosimeter.

PubMed

Visser, Antonie J W G; Westphal, Adrie H; Skakun, Victor V; Borst, Jan Willem

2016-08-18

The molecular dimensions of proteins such as green fluorescent protein (GFP) are large as compared to the ones of solvents like water or glycerol. The microscopic viscosity, which determines the resistance to diffusion of, e.g. GFP, is then the same as that determined from the resistance of the solvent to flow, which is known as macroscopic viscosity. GFP in water/glycerol mixtures senses this macroscopic viscosity, because the translational and rotational diffusion coefficients are proportional to the reciprocal value of the viscosity as predicted by the Stokes-Einstein equations. To test this hypothesis, we have performed time-resolved fluorescence anisotropy (reporting on rotational diffusion) and fluorescence correlation spectroscopy (reporting on translational diffusion) experiments of GFP in water/glycerol mixtures. When the solvent also contains macromolecules of similar or larger dimensions as GFP, the microscopic and macroscopic viscosities can be markedly different and the Stokes-Einstein relations must be adapted. It was established from previous dynamic fluorescence spectroscopy observations of diffusing proteins with dextran polysaccharides as co-solvents (Lavalette et al 2006 Eur. Biophys. J. 35 517-22), that rotation and translation sense a different microscopic viscosity, in which the one arising from rotation is always less than that from translation. A microscopic viscosity parameter is defined that depends on scaling factors between GFP and its immediate environment. The direct consequence is discussed for two reported diffusion coefficients of GFP in living cells.

GFP as potential cellular viscosimeter

NASA Astrophysics Data System (ADS)

Visser, Antonie J. W. G.; Westphal, Adrie H.; Skakun, Victor V.; Borst, Jan Willem

2016-09-01

The molecular dimensions of proteins such as green fluorescent protein (GFP) are large as compared to the ones of solvents like water or glycerol. The microscopic viscosity, which determines the resistance to diffusion of, e.g. GFP, is then the same as that determined from the resistance of the solvent to flow, which is known as macroscopic viscosity. GFP in water/glycerol mixtures senses this macroscopic viscosity, because the translational and rotational diffusion coefficients are proportional to the reciprocal value of the viscosity as predicted by the Stokes-Einstein equations. To test this hypothesis, we have performed time-resolved fluorescence anisotropy (reporting on rotational diffusion) and fluorescence correlation spectroscopy (reporting on translational diffusion) experiments of GFP in water/glycerol mixtures. When the solvent also contains macromolecules of similar or larger dimensions as GFP, the microscopic and macroscopic viscosities can be markedly different and the Stokes-Einstein relations must be adapted. It was established from previous dynamic fluorescence spectroscopy observations of diffusing proteins with dextran polysaccharides as co-solvents (Lavalette et al 2006 Eur. Biophys. J. 35 517-22), that rotation and translation sense a different microscopic viscosity, in which the one arising from rotation is always less than that from translation. A microscopic viscosity parameter is defined that depends on scaling factors between GFP and its immediate environment. The direct consequence is discussed for two reported diffusion coefficients of GFP in living cells.

Perturbative studies of toroidal momentum transport in KSTAR H-mode and the effect of ion temperature perturbation

NASA Astrophysics Data System (ADS)

Yang, S. M.; Na, Yong-Su; Na, D. H.; Park, J.-K.; Shi, Y. J.; Ko, W. H.; Lee, S. G.; Hahm, T. S.

2018-06-01

Perturbative experiments have been carried out using tangential neutral beam injection (NBI) and non-resonant magnetic perturbation (NRMP) to analyze the momentum transport properties in KSTAR H-modes. Diffusive and non-diffusive terms of momentum transport are evaluated from the transient analysis. Although the operating conditions and methodologies applied in the two cases are similar, the momentum transport properties obtained show clear differences. The estimated momentum diffusivity and pinch obtained in the NBI modulation experiments is larger than that in the NRMP modulation experiments. We found that this discrepancy could be a result of uncertainties in the assumption for the analysis. By introducing time varying momentum transport coefficients depending on the temperature gradient, the linearized equation shows that if the temperature perturbation exists, the evolution of toroidal rotation perturbation could be faster than the transport rate of mean quantity, since the evolution of toroidal rotation perturbation is related to , a momentum diffusivity from perturbative analysis. This could explain the estimated higher momentum diffusivity using time independent transport coefficients in NBI experiments with higher ion temperature perturbation compared to that in NRMP modulation experiments. The differences in the momentum transport coefficient with NRMP and NBI are much reduced by considering time varying momentum transport coefficients in the time dependent transport simulation.

Rotational Fourier tracking of diffusing polygons.

PubMed

Mayoral, Kenny; Kennair, Terry P; Zhu, Xiaoming; Milazzo, James; Ngo, Kathy; Fryd, Michael M; Mason, Thomas G

2011-11-01

We use optical microscopy to measure the rotational Brownian motion of polygonal platelets that are dispersed in a liquid and confined by depletion attractions near a wall. The depletion attraction inhibits out-of-plane translational and rotational Brownian fluctuations, thereby facilitating in-plane imaging and video analysis. By taking fast Fourier transforms (FFTs) of the images and analyzing the angular position of rays in the FFTs, we determine an isolated particle's rotational trajectory, independent of its position. The measured in-plane rotational diffusion coefficients are significantly smaller than estimates for the bulk; this difference is likely due to the close proximity of the particles to the wall arising from the depletion attraction.

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

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

Li, Derek D.; Greenfield, Michael L., E-mail: greenfield@egr.uri.edu

2014-01-21

The dynamics properties of a new “next generation” model asphalt system that represents SHRP AAA-1 asphalt using larger molecules than past models is studied using molecular simulation. The system contains 72 molecules distributed over 12 molecule types that range from nonpolar branched alkanes to polar resins and asphaltenes. Molecular weights range from 290 to 890 g/mol. All-atom molecular dynamics simulations conducted at six temperatures from 298.15 to 533.15 K provide a wealth of correlation data. The modified Kohlrausch-Williams-Watts equation was regressed to reorientation time correlation functions and extrapolated to calculate average rotational relaxation times for individual molecules. The rotational relaxationmore » rate of molecules decreased significantly with increasing size and decreasing temperature. Translational self-diffusion coefficients followed an Arrhenius dependence. Similar activation energies of ∼42 kJ/mol were found for all 12 molecules in the model system, while diffusion prefactors spanned an order of magnitude. Viscosities calculated directly at 533.15 K and estimated at lower temperatures using the Debye-Stokes-Einstein relationship were consistent with experimental data for asphalts. The product of diffusion coefficient and rotational relaxation time showed only small changes with temperature above 358.15 K, indicating rotation and translation that couple self-consistently with viscosity. At lower temperatures, rotation slowed more than diffusion.« less

Passive scalars: Mixing, diffusion, and intermittency in helical and nonhelical rotating turbulence

NASA Astrophysics Data System (ADS)

Imazio, P. Rodriguez; Mininni, P. D.

2017-03-01

We use direct numerical simulations to compute structure functions, scaling exponents, probability density functions, and effective transport coefficients of passive scalars in turbulent rotating helical and nonhelical flows. We show that helicity affects the inertial range scaling of the velocity and of the passive scalar when rotation is present, with a spectral law consistent with ˜k⊥-1.4 for the passive scalar variance spectrum. This scaling law is consistent with a phenomenological argument [P. Rodriguez Imazio and P. D. Mininni, Phys. Rev. E 83, 066309 (2011), 10.1103/PhysRevE.83.066309] for rotating nonhelical flows, which follows directly from Kolmogorov-Obukhov scaling and states that if energy follows a E (k ) ˜k-n law, then the passive scalar variance follows a law V (k ) ˜k-nθ with nθ=(5 -n ) /2 . With the second-order scaling exponent obtained from this law, and using the Kraichnan model, we obtain anomalous scaling exponents for the passive scalar that are in good agreement with the numerical results. Multifractal intermittency models are also considered. Intermittency of the passive scalar is stronger than in the nonhelical rotating case, a result that is also confirmed by stronger non-Gaussian tails in the probability density functions of field increments. Finally, Fick's law is used to compute the effective diffusion coefficients in the directions parallel and perpendicular to rotation. Calculations indicate that horizontal diffusion decreases in the presence of helicity in rotating flows, while vertical diffusion increases. A simple mean field argument explains this behavior in terms of the amplitude of velocity fluctuations.

Large amplitude Fourier transformed ac voltammetry at a rotating disc electrode: a versatile technique for covering Levich and flow rate insensitive regimes in a single experiment.

PubMed

Bano, Kiran; Kennedy, Gareth F; Zhang, Jie; Bond, Alan M

2012-04-14

The theory for large amplitude Fourier transformed ac voltammetry at a rotating disc electrode is described. Resolution of time domain data into dc and ac harmonic components reveals that the mass transport for the dc component is controlled by convective-diffusion, while the background free higher order harmonic components are flow rate insensitive and mainly governed by linear diffusion. Thus, remarkable versatility is available; Levich behaviour of the dc component limiting current provides diffusion coefficient values and access to higher harmonics allows fast electrode kinetics to be probed. Two series of experiments (dc and ac voltammetry) have been required to extract these parameters; here large amplitude ac voltammetry with RDE methodology is used to demonstrate that kinetics and diffusion coefficient information can be extracted from a single experiment. To demonstrate the power of this approach, theoretical and experimental comparisons of data obtained for the reversible [Ru(NH(3))(6)](3+/2+) and quasi-reversible [Fe(CN)(6)](3-/4-) electron transfer processes are presented over a wide range of electrode rotation rates and with different concentrations and electrode materials. Excellent agreement of experimental and simulated data is achieved, which allows parameters such as electron transfer rate, diffusion coefficient, uncompensated resistance and others to be determined using a strategically applied approach that takes into account the different levels of sensitivity of each parameter to the dc or the ac harmonic.

Proteins as micro viscosimeters: Brownian motion revisited.

PubMed

Lavalette, Daniel; Hink, Mark A; Tourbez, Martine; Tétreau, Catherine; Visser, Antonie J

2006-08-01

Translational and rotational diffusion coefficients of proteins in solution strongly deviate from the Stokes-Einstein laws when the ambient viscosity is induced by macromolecular co-solutes rather than by a solvent of negligible size as was assumed by A. Einstein one century ago for deriving the laws of Brownian motion and diffusion. Rotational and translational motions experience different micro viscosities and both become a function of the size ratio of protein and macromolecular co-solute. Possible consequences upon fluorescence spectroscopy observations of diffusing proteins within living cells are discussed.

Rotationally invariant clustering of diffusion MRI data using spherical harmonics

NASA Astrophysics Data System (ADS)

Liptrot, Matthew; Lauze, François

2016-03-01

We present a simple approach to the voxelwise classification of brain tissue acquired with diffusion weighted MRI (DWI). The approach leverages the power of spherical harmonics to summarise the diffusion information, sampled at many points over a sphere, using only a handful of coefficients. We use simple features that are invariant to the rotation of the highly orientational diffusion data. This provides a way to directly classify voxels whose diffusion characteristics are similar yet whose primary diffusion orientations differ. Subsequent application of machine-learning to the spherical harmonic coefficients therefore may permit classification of DWI voxels according to their inferred underlying fibre properties, whilst ignoring the specifics of orientation. After smoothing apparent diffusion coefficients volumes, we apply a spherical harmonic transform, which models the multi-directional diffusion data as a collection of spherical basis functions. We use the derived coefficients as voxelwise feature vectors for classification. Using a simple Gaussian mixture model, we examined the classification performance for a range of sub-classes (3-20). The results were compared against existing alternatives for tissue classification e.g. fractional anisotropy (FA) or the standard model used by Camino.1 The approach was implemented on both two publicly-available datasets: an ex-vivo pig brain and in-vivo human brain from the Human Connectome Project (HCP). We have demonstrated how a robust classification of DWI data can be performed without the need for a model reconstruction step. This avoids the potential confounds and uncertainty that such models may impose, and has the benefit of being computable directly from the DWI volumes. As such, the method could prove useful in subsequent pre-processing stages, such as model fitting, where it could inform about individual voxel complexities and improve model parameter choice.

Evaluation of Particle Pinch and Diffusion Coefficients in the Edge Pedestal of DIII-D H-mode Discharges

NASA Astrophysics Data System (ADS)

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

2009-11-01

Momentum balance requires that the radial particle flux satisfy a pinch-diffusion relationship. The pinch can be evaluated in terms of measurable quantities (rotation velocities, Er, etc.) by the use of momentum and particle balance [1,2], the radial particle flux can be determined by momentum balance, and then the diffusion coefficient can be evaluated from the pinch diffusion relation using the measured density gradient. Applications to several DIII-D H-mode plasmas are presented. 6pt [1] W.M. Stacey, Contr. Plasma Phys. 48, 94 (2008). [2] W.M. Stacey and R.J. Groebner, Phys. Plasmas 15, 012503 (2008).

Effect of hydrodynamic interactions on the diffusion of integral membrane proteins: diffusion in plasma membranes.

PubMed Central

Bussell, S J; Koch, D L; Hammer, D A

1995-01-01

Tracer diffusion coefficients of integral membrane proteins (IMPs) in intact plasma membranes are often much lower than those found in blebbed, organelle, and reconstituted membranes. We calculate the contribution of hydrodynamic interactions to the tracer, gradient, and rotational diffusion of IMPs in plasma membranes. Because of the presence of immobile IMPs, Brinkman's equation governs the hydrodynamics in plasma membranes. Solutions of Brinkman's equation enable the calculation of short-time diffusion coefficients of IMPs. There is a large reduction in particle mobilities when a fraction of them is immobile, and as the fraction increases, the mobilities of the mobile particles continue to decrease. Combination of the hydrodynamic mobilities with Monte Carlo simulation results, which incorporate excluded area effects, enable the calculation of long-time diffusion coefficients. We use our calculations to analyze results for tracer diffusivities in several different systems. In erythrocytes, we find that the hydrodynamic theory, when combined with excluded area effects, closes the gap between existing theory and experiment for the mobility of band 3, with the remaining discrepancy likely due to direct obstruction of band 3 lateral mobility by the spectrin network. In lymphocytes, the combined hydrodynamic-excluded area theory provides a plausible explanation for the reduced mobility of sIg molecules induced by binding concanavalin A-coated platelets. However, the theory does not explain all reported cases of "anchorage modulation" in all cell types in which receptor mobilities are reduced after binding by concanavalin A-coated platelets. The hydrodynamic theory provides an explanation of why protein lateral mobilities are restricted in plasma membranes and why, in many systems, deletion of the cytoplasmic tail of a receptor has little effect on diffusion rates. However, much more data are needed to test the theory definitively. We also predict that gradient and tracer diffusivities are the same to leading order. Finally, we have calculated rotational diffusion coefficients in plasma membranes. They decrease less rapidly than translational diffusion coefficients with increasing protein immobilization, and the results agree qualitatively with the limited experimental data available. PMID:7612825

Rotational relaxation of AlO+(1Σ+) in collision with He

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Trabelsi, T.; Hochlaf, M.; Stoecklin, T.

2018-03-01

The rate coefficients for the rotational de-excitation of AlO+ by collisions with He are determined. The possible production mechanisms of the AlO+ ion in both diffuse and dense molecular clouds are first discussed. A set of ab initio interaction energies is computed at the CCSD(T)-F12 level of theory, and a three-dimensional analytical model of the potential energy surface is obtained using a linear combination of reproducing kernel Hilbert space polynomials together with an analytical long range potential. The nuclear spin free close-coupling equations are solved and the de-excitation rotational rate coefficients for the lower 15 rotational states of AlO+ are reported. A propensity rule to favour Δj = -1 transitions is obtained while the hyperfine resolved state-to-state rate coefficients are also discussed.

Application of pulsed-gradient Fourier transform nuclear magnetic resonance to the study of self-diffusion of phospholipid vesicles.

PubMed

McDonald, G G; Vanderkooi, J M

1975-05-20

A pulsed-gradient Fourier transform nuclear magnetic resonance (NMR) technique was appplied to the study of diffusion of phospholipid vesicles. The diffusion coefficient of dimyristoyllecithin vesicles (DML) in a D2O-phospahte buffer at 37 degrees is D = 1.9 TIMES 10(-6) cm2/sec. In a solution made viscous by DNA addition, the diffusion coefficient of DML vesicles was 3.5 times 10(-7) cm2/sec. These values compare favorably with the diffusion rate for liposomes as determined by ultracentrifugation and by Stokes law calculation. The data suggest that DML diffusion is controlled primarily by whole liposome migration as opposed to movement of individual molecules within the liposome, liposome rotation, or fast exchange between lecithin molecules in solution and in vesicles.

A review of light-scattering techniques for the study of colloids in natural waters

USGS Publications Warehouse

Rees, T.F.

1987-01-01

In order to understand the movement of colloidal materials in natural waters, we first need to have a means of quantifying their physical characteristics. This paper reviews three techniques which utilize light-scattering phenomena to measure the translational diffusion coefficient, the rotational diffusion coefficient, and the electrophoretic mobility of colloids suspended in water. Primary emphasis is to provide sufficient theoretical detail so that hydrologists can evaluate the utility of photon correlation spectrometry, electrophoretic light scattering, and electric birefringence analysis. ?? 1987.

Investigation of the dynamics of aqueous proline solutions using neutron scattering and molecular dynamics simulations.

PubMed

Malo de Molina, Paula; Alvarez, Fernando; Frick, Bernhard; Wildes, Andrew; Arbe, Arantxa; Colmenero, Juan

2017-10-18

We applied quasielastic neutron scattering (QENS) techniques to samples with two different contrasts (deuterated solute/hydrogenated solvent and the opposite label) to selectively study the component dynamics of proline/water solutions. Results on diluted and concentrated solutions (31 and 6 water molecules/proline molecule, respectively) were analyzed in terms of the susceptibility and considering a recently proposed model for water dynamics [Arbe et al., Phys. Rev. Lett., 2016, 117, 185501] which includes vibrations and the convolution of localized motions and diffusion. We found that proline molecules not only reduce the average diffusion coefficient of water but also extend the time/frequency range of the crossover region ('cage') between the vibrations and purely diffusive behavior. For the high proline concentration we also found experimental evidence of water heterogeneous dynamics and a distribution of diffusion coefficients. Complementary molecular dynamics simulations show that water molecules start to perform rotational diffusion when they escape the cage regime but before the purely diffusive behavior is established. The rotational diffusion regime is also retarded by the presence of proline molecules. On the other hand, a strong coupling between proline and water diffusive dynamics which persists with decreasing temperature is directly observed using QENS. Not only are the temperature dependences of the diffusion coefficients of both components the same, but their absolute values also approach each other with increasing proline concentration. We compared our results with those reported using other techniques, in particular using dielectric spectroscopy (DS). A simple approach based on molecular hydrodynamics and a molecular treatment of DS allows rationalizing the a priori puzzling inconsistency between QENS and dielectric results regarding the dynamic coupling of the two components. The interpretation proposed is based on general grounds and therefore should be applicable to other biomolecular solutions.

Molecular dynamics simulations of quinoline in the liquid phase.

PubMed

Soetens, Jean-Christophe; Ahmad, Norariza; Adnan, Rohana; Millot, Claude

2012-05-17

Molecular dynamics simulations of liquid quinoline have been performed at experimental densities corresponding to the temperature range 276-320 K. The intermolecular potential is a simple effective two-body potential between rigid molecules having 17 atomic Lennard-Jones and electrostatic Coulomb interaction sites. The vaporization enthalpy is overestimated by 8-9% with respect to the experimental value. The translational diffusion coefficient exhibits a small non-Arrhenius behavior with a change in temperatures near 290 and 303 K. The rotational diffusion tensor is rotated around the z axis perpendicular to the molecular plane by an angle of 4-6° with respect to the frame of reference defined by the principal axes of inertia. The rotational diffusion tensor presents a significant anisotropy with D(rot,y)/D(rot,x) ≃ 0.6-0.5 and D(rot,z)/D(rot,x) ≃ 1.6-1.3 between 276 and 320 K when the x axis is defined as the long molecular axis and the y axis is situated nearly along the central C-C bond. The rotational diffusion coefficients, the reorientational correlation times of the C-H vectors, and the T1(13)C NMR relaxation times present a non-Arrhenius break around 288-290 K in agreement with several experimental results. In addition, a non-Arrhenius break can also be observed at 303 K for these properties. It has been found that the structure evolves smoothly in the studied temperature range. Center of mass-center of mass and atom-atom radial distribution functions show a monotonous evolution with temperature. Various types of first-neighbor dimers have been defined, and their population analysis has revealed a continuous monotonous evolution with temperature. Thus, the non-Arrhenius behavior observed for translational and rotational diffusion is correlated with the monotonous evolution of the population of first-neighbor dimers at a microscopic level and not with a sharp structural transition.

Brownian motion of arbitrarily shaped particles in two dimensions.

PubMed

Chakrabarty, Ayan; Konya, Andrew; Wang, Feng; Selinger, Jonathan V; Sun, Kai; Wei, Qi-Huo

2014-11-25

We implement microfabricated boomerang particles with unequal arm lengths as a model for nonsymmetric particles and study their Brownian motion in a quasi-two-dimensional geometry by using high-precision single-particle motion tracking. We show that because of the coupling between translation and rotation, the mean squared displacements of a single asymmetric boomerang particle exhibit a nonlinear crossover from short-time faster to long-time slower diffusion, and the mean displacements for fixed initial orientation are nonzero and saturate out at long times. The measured anisotropic diffusion coefficients versus the tracking point position indicate that there exists one unique point, i.e., the center of hydrodynamic stress (CoH), at which all coupled diffusion coefficients vanish. This implies that in contrast to motion in three dimensions where the CoH exists only for high-symmetry particles, the CoH always exists for Brownian motion in two dimensions. We develop an analytical model based on Langevin theory to explain the experimental results and show that among the six anisotropic diffusion coefficients only five are independent because the translation-translation coupling originates from the translation-rotation coupling. Finally, we classify the behavior of two-dimensional Brownian motion of arbitrarily shaped particles into four groups based on the particle shape symmetry group and discussed potential applications of the CoH in simplifying understanding of the circular motions of microswimmers.

Transport coefficients in high-temperature ionized air flows with electronic excitation

NASA Astrophysics Data System (ADS)

Istomin, V. A.; Oblapenko, G. P.

2018-01-01

Transport coefficients are studied in high-temperature ionized air mixtures using the modified Chapman-Enskog method. The 11-component mixture N2/N2+/N /N+/O2/O2+/O /O+/N O /N O+/e- , taking into account the rotational and vibrational degrees of freedom of molecules and electronic degrees of freedom of both atomic and molecular species, is considered. Using the PAINeT software package, developed by the authors of the paper, in wide temperature range calculations of the thermal conductivity, thermal diffusion, diffusion, and shear viscosity coefficients for an equilibrium ionized air mixture and non-equilibrium flow conditions for mixture compositions, characteristic of those in shock tube experiments and re-entry conditions, are performed. For the equilibrium air case, the computed transport coefficients are compared to those obtained using simplified kinetic theory algorithms. It is shown that neglecting electronic excitation leads to a significant underestimation of the thermal conductivity coefficient at temperatures higher than 25 000 K. For non-equilibrium test cases, it is shown that the thermal diffusion coefficients of neutral species and the self-diffusion coefficients of all species are strongly affected by the mixture composition, while the thermal conductivity coefficient is most strongly influenced by the degree of ionization of the flow. Neglecting electronic excitation causes noticeable underestimation of the thermal conductivity coefficient at temperatures higher than 20 000 K.

Kinetic DTI of the cervical spine: diffusivity changes in healthy subjects.

PubMed

Kuhn, Félix P; Feydy, Antoine; Launay, Nathalie; Lefevre-Colau, Marie-Martine; Poiraudeau, Serge; Laporte, Sébastien; Maier, Marc A; Lindberg, Pavel

2016-09-01

The study aims to assess the influence of neck extension on water diffusivity within the cervical spinal cord. IRB approved the study in 22 healthy volunteers. All subjects underwent anatomical MR and diffusion tensor imaging (DTI) at 1.5 T. The cervical cord was imaged in neutral (standard) position and extension. Segmental vertebral rotations were analyzed on sagittal T2-weighted images using the SpineView® software. Spinal cord diffusivity was measured in cross-sectional regions of interests at multiple levels (C1-C5). As a result of non-adapted coil geometry for spinal extension, 10 subjects had to be excluded. Image quality of the remaining 12 subjects was good without any deteriorating artifacts. Quantitative measurements of vertebral rotation angles and diffusion parameters showed good intra-rater reliability (ICC = 0.84-0.99). DTI during neck extension revealed significantly decreased fractional anisotropy (FA) and increased radial diffusivity (RD) at the C3 level and increased apparent diffusion coefficients (ADC) at the C3 and C4 levels (p < 0.01 Bonferroni corrected). The C3/C4 level corresponded to the maximal absolute change in segmental vertebral rotation between the two positions. The increase in RD correlated positively with the degree of global extension, i.e., the summed vertebral rotation angle between C1 and C5 (R = 0.77, p = 0.006). Our preliminary results suggest that DTI can quantify changes in water diffusivity during cervical spine extension. The maximal differences in segmental vertebral rotation corresponded to the levels with significant changes in diffusivity (C3/C4). Consequently, kinetic DTI measurements may open new perspectives in the assessment of neural tissue under biomechanical constraints.

Quantum close coupling calculation of transport and relaxation properties for Hg-H2 system

NASA Astrophysics Data System (ADS)

Nemati-Kande, Ebrahim; Maghari, Ali

2016-11-01

Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H2 molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005-25,000 cm-1. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50-2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H2 potential energy surface used in this work can reliably predict diffusion coefficient data.

Subsychronous vibration of multistage centrifugal compressors forced by rotating stall

NASA Technical Reports Server (NTRS)

Fulton, J. W.

1987-01-01

A multistage centrifugal compressor, in natural gas re-injection service on an offshore petroleum production platform, experienced subsynchronous vibrations which caused excessive bearing wear. Field performance testing correlated the subsynchronous amplitude with the discharge flow coefficient, demonstrating the excitation to be aerodynamic. Adding two impellers allowed an increase in the diffuser flow angle (with respect to tangential) to meet the diffuser stability criteria based on factory and field tests correlated using the theory of Senoo (for rotating stall in a vaneless diffuser). This modification eliminated all significant subsynchronous vibrations in field service, thus confirming the correctness of the solution. Other possible sources of aerodynamically induced vibrations were considered, but the judgment that those are unlikely has been confirmed by subsequent experience with other similar compressors.

Rotational Dynamics of Proteins from Spin Relaxation Times and Molecular Dynamics Simulations.

PubMed

Ollila, O H Samuli; Heikkinen, Harri A; Iwaï, Hideo

2018-06-14

Conformational fluctuations and rotational tumbling of proteins can be experimentally accessed with nuclear spin relaxation experiments. However, interpretation of molecular dynamics from the experimental data is often complicated, especially for molecules with anisotropic shape. Here, we apply classical molecular dynamics simulations to interpret the conformational fluctuations and rotational tumbling of proteins with arbitrarily anisotropic shape. The direct calculation of spin relaxation times from simulation data did not reproduce the experimental data. This was successfully corrected by scaling the overall rotational diffusion coefficients around the protein inertia axes with a constant factor. The achieved good agreement with experiments allowed the interpretation of the internal and overall dynamics of proteins with significantly anisotropic shape. The overall rotational diffusion was found to be Brownian, having only a short subdiffusive region below 0.12 ns. The presented methodology can be applied to interpret rotational dynamics and conformation fluctuations of proteins with arbitrary anisotropic shape. However, a water model with more realistic dynamical properties is probably required for intrinsically disordered proteins.

Evolution of Edge Pedestal Profiles Between ELMs

NASA Astrophysics Data System (ADS)

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

2012-10-01

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

Evolution of Edge Pedestal Profiles Over the L-H Transition

NASA Astrophysics Data System (ADS)

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

2012-10-01

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

Rapid Diffusion of Green Fluorescent Protein in the Mitochondrial Matrix

PubMed Central

Partikian, Arthur; Ölveczky, Bence; Swaminathan, R.; Li, Yuxin; Verkman, A.S.

1998-01-01

Abstract. It is thought that the high protein density in the mitochondrial matrix results in severely restricted solute diffusion and metabolite channeling from one enzyme to another without free aqueous-phase diffusion. To test this hypothesis, we measured the diffusion of green fluorescent protein (GFP) expressed in the mitochondrial matrix of fibroblast, liver, skeletal muscle, and epithelial cell lines. Spot photobleaching of GFP with a 100× objective (0.8-μm spot diam) gave half-times for fluorescence recovery of 15–19 ms with >90% of the GFP mobile. As predicted for aqueous-phase diffusion in a confined compartment, fluorescence recovery was slowed or abolished by increased laser spot size or bleach time, and by paraformaldehyde fixation. Quantitative analysis of bleach data using a mathematical model of matrix diffusion gave GFP diffusion coefficients of 2–3 × 10−7 cm2/s, only three to fourfold less than that for GFP diffusion in water. In contrast, little recovery was found for bleaching of GFP in fusion with subunits of the fatty acid β-oxidation multienzyme complex that are normally present in the matrix. Measurement of the rotation of unconjugated GFP by time-resolved anisotropy gave a rotational correlation time of 23.3 ± 1 ns, similar to that of 20 ns for GFP rotation in water. A rapid rotational correlation time of 325 ps was also found for a small fluorescent probe (BCECF, ∼0.5 kD) in the matrix of isolated liver mitochondria. The rapid and unrestricted diffusion of solutes in the mitochondrial matrix suggests that metabolite channeling may not be required to overcome diffusive barriers. We propose that the clustering of matrix enzymes in membrane-associated complexes might serve to establish a relatively uncrowded aqueous space in which solutes can freely diffuse. PMID:9472034

Evolution of Binary Supermassive Black Holes in Rotating Nuclei

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

Rasskazov, Alexander; Merritt, David

The interaction of a binary supermassive black hole with stars in a galactic nucleus can result in changes to all the elements of the binary’s orbit, including the angles that define its orientation. If the nucleus is rotating, the orientation changes can be large, causing large changes in the binary’s orbital eccentricity as well. We present a general treatment of this problem based on the Fokker–Planck equation for f , defined as the probability distribution for the binary’s orbital elements. First- and second-order diffusion coefficients are derived for the orbital elements of the binary using numerical scattering experiments, and analyticmore » approximations are presented for some of these coefficients. Solutions of the Fokker–Planck equation are then derived under various assumptions about the initial rotational state of the nucleus and the binary hardening rate. We find that the evolution of the orbital elements can become qualitatively different when we introduce nuclear rotation: (1) the orientation of the binary’s orbit evolves toward alignment with the plane of rotation of the nucleus and (2) binary orbital eccentricity decreases for aligned binaries and increases for counteraligned ones. We find that the diffusive (random-walk) component of a binary’s evolution is small in nuclei with non-negligible rotation, and we derive the time-evolution equations for the semimajor axis, eccentricity, and inclination in that approximation. The aforementioned effects could influence gravitational wave production as well as the relative orientation of host galaxies and radio jets.« less

Nucleation of rotating crystals by Thiovulum majus bacteria

NASA Astrophysics Data System (ADS)

Petroff, A. P.; Libchaber, A.

2018-01-01

Thiovulum majus self-organize on glass surfaces into active two-dimensional crystals of rotating cells. Unlike classical crystals, these bacterial crystallites continuously rotate and reorganize as the power of rotating cells is dissipated by the surrounding flow. In this article, we describe the earliest stage of crystallization, the attraction of two bacteria into a hydrodynamically-bound dimer. This process occurs in three steps. First a free-swimming cell collides with the wall and becomes hydrodynamically bound to the two-dimensional surface. We present a simple model to understand how viscous forces localize cells near the chamber walls. Next, the cell diffuses over the surface for an average of 63+/- 6 s before escaping to the bulk fluid. The diffusion coefficient {D}{{eff}}=7.98 +/- 0.1 μ {{{m}}}2 {{{s}}}-1 of these 8.5 μ {{m}} diameter cells corresponds to a temperature of (4.16+/- 0.05)× {10}4 K, and thus cannot be explained by equilibrium fluctuations. Finally, two cells coalesce into a rotating dimer when the convergent flow created by each cell overwhelms their active Brownian motion. This occurs when cells diffuse to within a distance of 13.3 ± 0.2 μm of each other.

Pfirsch–Schlüter neoclassical heavy impurity transport in a rotating plasma

DOE PAGES

Belli, Emily A.; Candy, Jefferey M.; Angioni, C.

2014-11-07

In this paper, we extend previous analytic theories for the neoclassical transport of a trace heavy impurity in a rotating plasma in the Pfirsch-Schl¨uter regime. The complete diffusive and convective components of the ambipolar particle flux are derived. The solution is valid for arbitrary impurity charge and impurity Mach number and for general geometry. Inclusion of finite main ion temperature gradient effects is shown in the small ion Mach number limit. A simple interpolation formula is derived for the case of high impurity charge and circular geometry. While an enhancement of the diffusion coefficient is found for order one impuritymore » Mach number, a reduction due to the rotation-driven poloidal asymmetry in the density occurs for very large Mach number.« less

Slow-Down in Diffusion in Crowded Protein Solutions Correlates with Transient Cluster Formation.

PubMed

Nawrocki, Grzegorz; Wang, Po-Hung; Yu, Isseki; Sugita, Yuji; Feig, Michael

2017-12-14

For a long time, the effect of a crowded cellular environment on protein dynamics has been largely ignored. Recent experiments indicate that proteins diffuse more slowly in a living cell than in a diluted solution, and further studies suggest that the diffusion depends on the local surroundings. Here, detailed insight into how diffusion depends on protein-protein contacts is presented based on extensive all-atom molecular dynamics simulations of concentrated villin headpiece solutions. After force field adjustments in the form of increased protein-water interactions to reproduce experimental data, translational and rotational diffusion was analyzed in detail. Although internal protein dynamics remained largely unaltered, rotational diffusion was found to slow down more significantly than translational diffusion as the protein concentration increased. The decrease in diffusion is interpreted in terms of a transient formation of protein clusters. These clusters persist on sub-microsecond time scales and follow distributions that increasingly shift toward larger cluster size with increasing protein concentrations. Weighting diffusion coefficients estimated for different clusters extracted from the simulations with the distribution of clusters largely reproduces the overall observed diffusion rates, suggesting that transient cluster formation is a primary cause for a slow-down in diffusion upon crowding with other proteins.

Translational and Rotational Diffusion in Water in the Gigapascal Range

NASA Astrophysics Data System (ADS)

Bove, L. E.; Klotz, S.; Strässle, Th.; Koza, M.; Teixeira, J.; Saitta, A. M.

2013-11-01

First measurements of the self-dynamics of liquid water in the GPa range are reported. The GPa range has here become accessible through a new setup for the Paris-Edinburgh press specially conceived for quasielastic neutron scattering studies. A direct measurement of both the translational and rotational diffusion coefficients of water along the 400 K isotherm up to 3 GPa, corresponding to the melting point of ice VII, is provided and compared with molecular dynamics simulations. The translational diffusion is observed to strongly decrease with pressure, though its variation slows down for pressures higher than 1 GPa and decouples from that of the shear viscosity. The rotational diffusion turns out to be insensitive to pressure. Through comparison with structural data and molecular dynamics simulations, we show that this is a consequence of the rigidity of the first neighbors shell and of the invariance of the number of hydrogen bonds of a water molecule under high pressure. These results show the inadequacy of the Stokes-Einstein-Debye equations to predict the self-diffusive behavior of water at high temperature and high pressure, and challenge the usual description of hot dense water behaving as a simple liquid.

A Model of Magnetic Braking of Solar Rotation that Satisfies Observational Constraints

NASA Astrophysics Data System (ADS)

Denissenkov, Pavel A.

2010-08-01

The model of magnetic braking of solar rotation considered by Charbonneau & MacGregor has been modified so that it is able to reproduce for the first time the rotational evolution of both the fastest and slowest rotators among solar-type stars in open clusters of different ages, without coming into conflict with other observational constraints, such as the time evolution of the atmospheric Li abundance in solar twins and the thinness of the solar tachocline. This new model assumes that rotation-driven turbulent diffusion, which is thought to amplify the viscosity and magnetic diffusivity in stellar radiative zones, is strongly anisotropic with the horizontal components of the transport coefficients strongly dominating over those in the vertical direction. Also taken into account is the poloidal field decay that helps to confine the width of the tachocline at the solar age. The model's properties are investigated by numerically solving the azimuthal components of the coupled momentum and magnetic induction equations in two dimensions using a finite element method.

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

PubMed

Shekunov, Boris; Montgomery, Eda Ross

2016-09-01

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

Effects of microwave electric fields on the translational diffusion of dipolar molecules in surface potential: A simulation study

NASA Astrophysics Data System (ADS)

Kapranov, Sergey V.; Kouzaev, Guennadi A.

2018-01-01

Variations of effective diffusion coefficient of polar molecules exposed to microwave electric fields in a surface potential are studied by solving coupled stochastic differential equations of motion with a deterministic component of the surface force. Being an essential tool for the simulation interpretation, a theoretical approach to effective diffusion in surface potential is first developed. The effective diffusion coefficient is represented as the product of the normal diffusion coefficient and potential-dependent correction function, whose temperature dependence is close to the Arrhenius form. The analytically found zero-diffusion condition defines the state of thermal equilibrium at the surface. The diffusion of a water-like dipole molecule in the potential of graphite surface is simulated in the field-free conditions and in the presence of the alternating electric fields of various magnitude intensities and frequencies. Temperature dependence of the correction function exhibits field-induced variations of the effective Lennard-Jones energy parameter. It demonstrates maximum departure from the zero-field value at certain frequencies and intensities, which is associated with variations in the rotational dynamics. A concept of the amplitude-frequency resonance put forward to interpret the simulation results is explained using a heuristic reasoning and is corroborated by semi-quantitative considerations in terms of the Dissado-Hill cluster theory of dielectric relaxation.

Soret and Dufour effects on MHD peristaltic flow of Prandtl fluid in a rotating channel

NASA Astrophysics Data System (ADS)

Hayat, Tasawar; Zahir, Hina; Tanveer, Anum; Alsaedi, Ahmed

2018-03-01

An analysis has been arranged to study the magnetohydrodynamics (MHD) peristaltic flow of Prandtl fluid in a channel with flexible walls. Both fluid and channel are in a state of solid body rotation. Simultaneous effects of heat and mass transfer with thermal-diffusion (Soret) and diffusion-thermo (Dufour) effects are considered. Convective conditions for heat and mass transfer in the formulation are adopted. Ordinary differential systems using low Reynolds number and long wavelength approximation are obtained. Resulting equations have been solved numerically. The discussion of axial and secondary velocities, temperature, concentration and heat transfer coefficient with respect to emerging parameters embedded in the flow model is presented after sketching plots.

Eckhaus-Benjamin-Feir Instability in Rotating Convection

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

Liu, Y.; Ecke, R.E.

1997-06-01

We report experimental measurements of a traveling-wave state in rotating Rayleigh-B{acute e}nard convection. The fluid was water with a Prandtl number of 6.3 and a dimensionless rotation rate of 274. The marginal and Eckhaus-Benjamin-Feir stability boundaries were determined and the local amplitude and wave number were obtained from demodulation of shadowgraph images. The phase-diffusion coefficient and group velocity were measured in the stable wave number band. This system was found to be well described by the one-dimensional complex Ginzburg-Landau equation. {copyright} {ital 1997} {ital The American Physical Society}

Active unsteady aerodynamic suppression of rotating stall in an incompressible flow centrifugal compressor with vaned diffuser

NASA Technical Reports Server (NTRS)

Lawless, Patrick B.; Fleeter, Sanford

1991-01-01

A mathematical model is developed to analyze the suppression of rotating stall in an incompressible flow centrifugal compressor with a vaned diffuser, thereby addressing the important need for centrifugal compressor rotating stall and surge control. In this model, the precursor to to instability is a weak rotating potential velocity perturbation in the inlet flow field that eventually develops into a finite disturbance. To suppress the growth of this potential disturbance, a rotating control vortical velocity disturbance is introduced into the impeller inlet flow. The effectiveness of this control is analyzed by matching the perturbation pressure in the compressor inlet and exit flow fields with a model for the unsteady behavior of the compressor. To demonstrate instability control, this model is then used to predict the control effectiveness for centrifugal compressor geometries based on a low speed research centrifugal compressor. These results indicate that reductions of 10 to 15 percent in the mean inlet flow coefficient at instability are possible with control waveforms of half the magnitude of the total disturbance at the inlet.

A MODEL OF MAGNETIC BRAKING OF SOLAR ROTATION THAT SATISFIES OBSERVATIONAL CONSTRAINTS

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

Denissenkov, Pavel A., E-mail: pavel.denisenkov@gmail.co

The model of magnetic braking of solar rotation considered by Charbonneau and MacGregor has been modified so that it is able to reproduce for the first time the rotational evolution of both the fastest and slowest rotators among solar-type stars in open clusters of different ages, without coming into conflict with other observational constraints, such as the time evolution of the atmospheric Li abundance in solar twins and the thinness of the solar tachocline. This new model assumes that rotation-driven turbulent diffusion, which is thought to amplify the viscosity and magnetic diffusivity in stellar radiative zones, is strongly anisotropic withmore » the horizontal components of the transport coefficients strongly dominating over those in the vertical direction. Also taken into account is the poloidal field decay that helps to confine the width of the tachocline at the solar age. The model's properties are investigated by numerically solving the azimuthal components of the coupled momentum and magnetic induction equations in two dimensions using a finite element method.« less

Brownian motion of boomerang colloidal particles.

PubMed

Chakrabarty, Ayan; Konya, Andrew; Wang, Feng; Selinger, Jonathan V; Sun, Kai; Wei, Qi-Huo

2013-10-18

We investigate the Brownian motion of boomerang colloidal particles confined between two glass plates. Our experimental observations show that the mean displacements are biased towards the center of hydrodynamic stress (CoH), and that the mean-square displacements exhibit a crossover from short-time faster to long-time slower diffusion with the short-time diffusion coefficients dependent on the points used for tracking. A model based on Langevin theory elucidates that these behaviors are ascribed to the superposition of two diffusive modes: the ellipsoidal motion of the CoH and the rotational motion of the tracking point with respect to the CoH.

Brownian Motion of Boomerang Colloidal Particles

NASA Astrophysics Data System (ADS)

Chakrabarty, Ayan; Konya, Andrew; Wang, Feng; Selinger, Jonathan V.; Sun, Kai; Wei, Qi-Huo

2013-10-01

We investigate the Brownian motion of boomerang colloidal particles confined between two glass plates. Our experimental observations show that the mean displacements are biased towards the center of hydrodynamic stress (CoH), and that the mean-square displacements exhibit a crossover from short-time faster to long-time slower diffusion with the short-time diffusion coefficients dependent on the points used for tracking. A model based on Langevin theory elucidates that these behaviors are ascribed to the superposition of two diffusive modes: the ellipsoidal motion of the CoH and the rotational motion of the tracking point with respect to the CoH.

Rotationally Invariant Image Representation for Viewing Direction Classification in Cryo-EM

PubMed Central

Zhao, Zhizhen; Singer, Amit

2014-01-01

We introduce a new rotationally invariant viewing angle classification method for identifying, among a large number of cryo-EM projection images, similar views without prior knowledge of the molecule. Our rotationally invariant features are based on the bispectrum. Each image is denoised and compressed using steerable principal component analysis (PCA) such that rotating an image is equivalent to phase shifting the expansion coefficients. Thus we are able to extend the theory of bispectrum of 1D periodic signals to 2D images. The randomized PCA algorithm is then used to efficiently reduce the dimensionality of the bispectrum coefficients, enabling fast computation of the similarity between any pair of images. The nearest neighbors provide an initial classification of similar viewing angles. In this way, rotational alignment is only performed for images with their nearest neighbors. The initial nearest neighbor classification and alignment are further improved by a new classification method called vector diffusion maps. Our pipeline for viewing angle classification and alignment is experimentally shown to be faster and more accurate than reference-free alignment with rotationally invariant K-means clustering, MSA/MRA 2D classification, and their modern approximations. PMID:24631969

Lithium Depletion in Solar-like Stars: Effect of Overshooting Based on Realistic Multi-dimensional Simulations

NASA Astrophysics Data System (ADS)

Baraffe, I.; Pratt, J.; Goffrey, T.; Constantino, T.; Folini, D.; Popov, M. V.; Walder, R.; Viallet, M.

2017-08-01

We study lithium depletion in low-mass and solar-like stars as a function of time, using a new diffusion coefficient describing extra-mixing taking place at the bottom of a convective envelope. This new form is motivated by multi-dimensional fully compressible, time-implicit hydrodynamic simulations performed with the MUSIC code. Intermittent convective mixing at the convective boundary in a star can be modeled using extreme value theory, a statistical analysis frequently used for finance, meteorology, and environmental science. In this Letter, we implement this statistical diffusion coefficient in a one-dimensional stellar evolution code, using parameters calibrated from multi-dimensional hydrodynamic simulations of a young low-mass star. We propose a new scenario that can explain observations of the surface abundance of lithium in the Sun and in clusters covering a wide range of ages, from ˜50 Myr to ˜4 Gyr. Because it relies on our physical model of convective penetration, this scenario has a limited number of assumptions. It can explain the observed trend between rotation and depletion, based on a single additional assumption, namely, that rotation affects the mixing efficiency at the convective boundary. We suggest the existence of a threshold in stellar rotation rate above which rotation strongly prevents the vertical penetration of plumes and below which rotation has small effects. In addition to providing a possible explanation for the long-standing problem of lithium depletion in pre-main-sequence and main-sequence stars, the strength of our scenario is that its basic assumptions can be tested by future hydrodynamic simulations.

Lithium Depletion in Solar-like Stars: Effect of Overshooting Based on Realistic Multi-dimensional Simulations

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

Baraffe, I.; Pratt, J.; Goffrey, T.

We study lithium depletion in low-mass and solar-like stars as a function of time, using a new diffusion coefficient describing extra-mixing taking place at the bottom of a convective envelope. This new form is motivated by multi-dimensional fully compressible, time-implicit hydrodynamic simulations performed with the MUSIC code. Intermittent convective mixing at the convective boundary in a star can be modeled using extreme value theory, a statistical analysis frequently used for finance, meteorology, and environmental science. In this Letter, we implement this statistical diffusion coefficient in a one-dimensional stellar evolution code, using parameters calibrated from multi-dimensional hydrodynamic simulations of a youngmore » low-mass star. We propose a new scenario that can explain observations of the surface abundance of lithium in the Sun and in clusters covering a wide range of ages, from ∼50 Myr to ∼4 Gyr. Because it relies on our physical model of convective penetration, this scenario has a limited number of assumptions. It can explain the observed trend between rotation and depletion, based on a single additional assumption, namely, that rotation affects the mixing efficiency at the convective boundary. We suggest the existence of a threshold in stellar rotation rate above which rotation strongly prevents the vertical penetration of plumes and below which rotation has small effects. In addition to providing a possible explanation for the long-standing problem of lithium depletion in pre-main-sequence and main-sequence stars, the strength of our scenario is that its basic assumptions can be tested by future hydrodynamic simulations.« less

Confined active Brownian particles: theoretical description of propulsion-induced accumulation

NASA Astrophysics Data System (ADS)

Das, Shibananda; Gompper, Gerhard; Winkler, Roland G.

2018-01-01

The stationary-state distribution function of confined active Brownian particles (ABPs) is analyzed by computer simulations and analytical calculations. We consider a radial harmonic as well as an anharmonic confinement potential. In the simulations, the ABP is propelled with a prescribed velocity along a body-fixed direction, which is changing in a diffusive manner. For the analytical approach, the Cartesian components of the propulsion velocity are assumed to change independently; active Ornstein-Uhlenbeck particle (AOUP). This results in very different velocity distribution functions. The analytical solution of the Fokker-Planck equation for an AOUP in a harmonic potential is presented and a conditional distribution function is provided for the radial particle distribution at a given magnitude of the propulsion velocity. This conditional probability distribution facilitates the description of the coupling of the spatial coordinate and propulsion, which yields activity-induced accumulation of particles. For the anharmonic potential, a probability distribution function is derived within the unified colored noise approximation. The comparison of the simulation results with theoretical predictions yields good agreement for large rotational diffusion coefficients, e.g. due to tumbling, even for large propulsion velocities (Péclet numbers). However, we find significant deviations already for moderate Péclet number, when the rotational diffusion coefficient is on the order of the thermal one.

Stability and morphology of Ag nanoplatelets probed by depolarized dynamic light scattering

NASA Astrophysics Data System (ADS)

Zimbone, M.; Contino, A.; Maccarrone, G.; Musumeci, P.; Lo Faro, M. J.; Calcagno, L.

2018-06-01

The stability of silver nanoplatelet (NP) suspensions prepared with different concentrations of trisodium citrate (TSC) was studied by depolarized dynamic light scattering (DDLS) and UV–vis spectrometry. The morphology of the nanoparticles, as well as the color and stability of the sols, are tuned by the concentration of the capping agent. The nanoparticles prepared with high TSC concentration (>10‑4 M) are blue triangular NPs showing a slight truncation of the tips with aging. When low TSC concentrations are used, the color of the sols changes from blue to yellow with aging time and a strong modification of the morphology occurs: the nanoparticle shape changes from triangular to spherical. Remarkably, they show a high degree of anisotropy. The aging process was followed by the UV–vis spectra and by measuring the rotational diffusion coefficient by DDLS, providing information on the nanoparticle size and shape evolution. The high intensity of depolarized signal and the high value of rotational diffusion coefficient suggest that the aging process increases the thickness and the roughness of the nanoparticles

Local texture descriptors for the assessment of differences in diffusion magnetic resonance imaging of the brain.

PubMed

Thomsen, Felix Sebastian Leo; Delrieux, Claudio Augusto; de Luis-García, Rodrigo

2017-03-01

Descriptors extracted from magnetic resonance imaging (MRI) of the brain can be employed to locate and characterize a wide range of pathologies. Scalar measures are typically derived within a single-voxel unit, but neighborhood-based texture measures can also be applied. In this work, we propose a new set of descriptors to compute local texture characteristics from scalar measures of diffusion tensor imaging (DTI), such as mean and radial diffusivity, and fractional anisotropy. We employ weighted rotational invariant local operators, namely standard deviation, inter-quartile range, coefficient of variation, quartile coefficient of variation and skewness. Sensitivity and specificity of those texture descriptors were analyzed with tract-based spatial statistics of the white matter on a diffusion MRI group study of elderly healthy controls, patients with mild cognitive impairment (MCI), and mild or moderate Alzheimer's disease (AD). In addition, robustness against noise has been assessed with a realistic diffusion-weighted imaging phantom and the contamination of the local neighborhood with gray matter has been measured. The new texture operators showed an increased ability for finding formerly undetected differences between groups compared to conventional DTI methods. In particular, the coefficient of variation, quartile coefficient of variation, standard deviation and inter-quartile range of the mean and radial diffusivity detected significant differences even between previously not significantly discernible groups, such as MCI versus moderate AD and mild versus moderate AD. The analysis provided evidence of low contamination of the local neighborhood with gray matter and high robustness against noise. The local operators applied here enhance the identification and localization of areas of the brain where cognitive impairment takes place and thus indicate them as promising extensions in diffusion MRI group studies.

Passive Membrane Permeability: Beyond the Standard Solubility-Diffusion Model.

PubMed

Parisio, Giulia; Stocchero, Matteo; Ferrarini, Alberta

2013-12-10

The spontaneous diffusion of solutes through lipid bilayers is still a challenge for theoretical predictions. Since permeation processes remain beyond the capabilities of unbiased molecular dynamics simulations, an alternative strategy is currently adopted to gain insight into their mechanism and time scale. This is based on a monodimensional description of the translocation process only in terms of the position of the solute along the normal to the lipid bilayer, which is formally expressed in the solubility-diffusion model. Actually, a role of orientational and conformational motions has been pointed out, and the use of advanced simulation techniques has been proposed to take into account their effect. Here, we discuss the limitations of the standard solubility-diffusion approach and propose a more general description of membrane translocation as a diffusion process on a free energy surface, which is a function of the translational and rotational degrees of freedom of the molecule. Simple expressions for the permeability coefficient are obtained under suitable conditions. For fast solute reorientation, the classical solubility-diffusion equation is recovered. Under the assumption that well-defined minima can be identified on the free energy landscape, a mechanistic interpretation of the permeability coefficient in terms of all possible permeation paths is given.

Monitoring and Manipulating Motions of Single Molecules/Nanoparticles

NASA Astrophysics Data System (ADS)

Chen, Fang

This dissertation has two main research components: 1. the study of mass transport in confined environments; 2. the effort toward driving a molecular car on a solid surface. Understanding mass transport processes, e.g., diffusion, migration, and adsorption/desorption in confined space is important not only to fundamental sciences but also to advanced applications. So far, they are poorly understood because of technical challenges: insufficient spatial and/or temporal resolutions. In this dissertation, we made efforts toward understanding molecular/particular dynamics in confined space by combining a recently developed super resolution technique, stimulated depletion emission microscopy (STED), with the high temporal resolution technique, fluorescence correlation spectroscopy (FCS). We first explored the feasibility of using conventional FCS to study diffusion in a model confined space: cylindrical pores. Since there is no analytical solution to solve the autocorrelation function (ACF) in confined space, we simulated single particle diffusion in hundred-nanometer pores using Monte Carlo simulation. We found that confined 2D diffusion and unconfined 1D diffusion dynamics are separated in both intensity traces and autocorrelation functions, which gives a new opportunity to extract the axial diffusion coefficient in cylindrical pores. We then experimentally studied 45 nm particles diffusing in 300 nm alumina pores. The acquired axial diffusion coefficient is consistent with the expected value. Conventional confocal FCS is insufficient to resolve lateral diffusion in confined space because of the diffraction limit in spatial resolution. To pave the way of using STED microscopy to study the anisotropic diffusion in confined space, we theoretically investigated STED-FCS in cylindrical pores. It showed that by reducing the spatial resolution from 250 nm to 50 nm in STED microscopy, we would be able to determine both lateral and axial diffusion coefficients in hundred-nanometer pores in theory. We then experimentally studied nanoparticles diffusing on membrane filters containing 200 nm polyethyleneglycol- or C18-modified pores. Using STED microscopy, we resolved for the first time how small particles are retained by the pores. Trapping by the pore entrances rather than adsorption is responsible for the retention. Further studies on C18-modified pores showed consistency in Gibbs free energy about the retention process. In addition, in order to understand how nanoparticles interact with the surface when they are forced to be on, or very close to, the surface, we studied nanosecond rotation dynamics of gold nanorods with one end attached on the surface. We found that the nanorod motion is dominated by van der Waals interaction-induced immobilization rather Brownian rotational diffusion as previously thought. The actual rotation, during which the nanorod transits from one immobilized state to the other, slows down by 50 times. The second part of the research is the collaboration with Tour's group in Rice University. The ultimate goal is to use light to drive a motorized nanocar at ambient conditions. To fulfill this goal, we first studied the moving kinetics of adamantane-wheeled nanocars on hydroxylated and PEG-modified surfaces using single molecule fluorescence microscopy. We found that nanocars' diffusion slows down on solid surface over time, which is possibly caused by the increased hydrophobicity of the substrate surface due to the adsorbates from the air. A sticky-spots model was proposed to explain the observed slowing down. To find out whether a light-activatable motor works when it is incorporated into a nanocar, we carefully designed a series of molecules containing a regular motor, a slow motor, a nonunidirectional motor, and no motor. We found that a fast unidirectional rotating motor enhanced the diffusion of the molecule in solution upon UV-illumination. Detailed analysis suggested that the unimolecular submersible nanomachine (USN) will give 9-nm step upon each motor actuation. This is the first nanomachine that gives mechanical motion at small molecular scale.

Pulsed field gradient magic angle spinning NMR self-diffusion measurements in liquids

NASA Astrophysics Data System (ADS)

Viel, Stéphane; Ziarelli, Fabio; Pagès, Guilhem; Carrara, Caroline; Caldarelli, Stefano

2008-01-01

Several investigations have recently reported the combined use of pulsed field gradient (PFG) with magic angle spinning (MAS) for the analysis of molecular mobility in heterogeneous materials. In contrast, little attention has been devoted so far to delimiting the role of the extra force field induced by sample rotation on the significance and reliability of self-diffusivity measurements. The main purpose of this work is to examine this phenomenon by focusing on pure liquids for which its impact is expected to be largest. Specifically, we show that self-diffusion coefficients can be accurately determined by PFG MAS NMR diffusion measurements in liquids, provided that specific experimental conditions are met. First, the methodology to estimate the gradient uniformity and to properly calibrate its absolute strength is briefly reviewed and applied on a MAS probe equipped with a gradient coil aligned along the rotor spinning axis, the so-called 'magic angle gradient' coil. Second, the influence of MAS on the outcome of PFG MAS diffusion measurements in liquids is investigated for two distinct typical rotors of different active volumes, 12 and 50 μL. While the latter rotor led to totally unreliable results, especially for low viscosity compounds, the former allowed for the determination of accurate self-diffusion coefficients both for fast and slowly diffusing species. Potential implications of this work are the possibility to measure accurate self-diffusion coefficients of sample-limited mixtures or to avoid radiation damping interferences in NMR diffusion measurements. Overall, the outlined methodology should be of interest to anyone who strives to improve the reliability of MAS diffusion studies, both in homogeneous and heterogeneous media.

Brownian Motion of Boomerang Colloidal Particles

NASA Astrophysics Data System (ADS)

Wei, Qi-Huo; Konya, Andrew; Wang, Feng; Selinger, Jonathan V.; Sun, Kai; Chakrabarty, Ayan

2014-03-01

We present experimental and theoretical studies on the Brownian motion of boomerang colloidal particles confined between two glass plates. Our experimental observations show that the mean displacements are biased towards the center of hydrodynamic stress (CoH), and that the mean-square displacements exhibit a crossover from short-time faster to long-time slower diffusion with the short-time diffusion coefficients dependent on the points used for tracking. A model based on Langevin theory elucidates that these behaviors are ascribed to the superposition of two diffusive modes: the ellipsoidal motion of the CoH and the rotational motion of the tracking point with respect to the CoH.

Rotational diffusion of a molecular cat

NASA Astrophysics Data System (ADS)

Katz-Saporta, Ori; Efrati, Efi

We show that a simple isolated system can perform rotational random walk on account of internal excitations alone. We consider the classical dynamics of a ''molecular cat'': a triatomic molecule connected by three harmonic springs with non-zero rest lengths, suspended in free space. In this system, much like for falling cats, the angular momentum constraint is non-holonomic allowing for rotations with zero overall angular momentum. The geometric nonlinearities arising from the non-zero rest lengths of the springs suffice to break integrability and lead to chaotic dynamics. The coupling of the non-integrability of the system and its non-holonomic nature results in an angular random walk of the molecule. We study the properties and dynamics of this angular motion analytically and numerically. For low energy excitations the system displays normal-mode-like motion, while for high enough excitation energy we observe regular random-walk. In between, at intermediate energies we observe an angular Lévy-walk type motion associated with a fractional diffusion coefficient interpolating between the two regimes.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

The Shape of Protein Crowders is a Major Determinant of Protein Diffusion

PubMed Central

Balbo, Jessica; Mereghetti, Paolo; Herten, Dirk-Peter; Wade, Rebecca C.

2013-01-01

As a model for understanding how molecular crowding influences diffusion and transport of proteins in cellular environments, we combined experimental and theoretical approaches to study the diffusion of proteins in highly concentrated protein solutions. Bovine serum albumin and γ-Globulin were chosen as molecular crowders and as tracers. These two proteins are representatives of the main types of plasma protein and have different shapes and sizes. Solutions consisting of one or both proteins were studied. The self-diffusion coefficients of the fluorescently labeled tracer proteins were measured by means of fluorescence correlation spectroscopy at a total protein concentration of up to 400 g/L. γ-Globulin is found to have a stronger influence as a crowder on the tracer self-diffusion coefficient than Bovine serum albumin. Brownian dynamics simulations show that the excluded volume and the shape of the crowding protein have a significantly stronger influence on translational and rotational diffusion coefficients, as well as transient oligomerization, than hydrodynamic or direct interactions. Anomalous subdiffusion, which is not observed at the experimental fluorescence correlation spectroscopy timescales (>100 μs), appears only at very short timescales (<1 μs) in the simulations due to steric effects of the proteins. We envision that the combined experimental and computational approach employed here can be developed to unravel the different biophysical contributions to protein motion and interaction in cellular environments by systematically varying protein properties such as molecular weight, size, shape, and electrostatic interactions. PMID:23561534

Diffusion-plus-drift models for the mass leakage from centrifugal magnetospheres of magnetic hot-stars

NASA Astrophysics Data System (ADS)

Owocki, Stanley P.; Cranmer, Steven R.

2018-03-01

In the subset of luminous, early-type stars with strong, large-scale magnetic fields and moderate to rapid rotation, material from the star's radiatively driven stellar wind outflow becomes trapped by closed magnetic loops, forming a centrifugally supported, corotating magnetosphere. We present here a semi-analytic analysis of how this quasi-steady accumulation of wind mass can be balanced by losses associated with a combination of an outward, centrifugally driven drift in the region beyond the Kepler co-rotation radius, and an inward/outward diffusion near this radius. We thereby derive scaling relations for the equilibrium spatial distribution of mass, and the associated emission measure for observational diagnostics like Balmer line emission. We discuss the potential application of these relations for interpreting surveys of the emission line diagnostics for OB stars with centrifugally supported magnetospheres. For a specific model of turbulent field-line-wandering rooted in surface motions associated with the iron opacity bump, we estimate values for the associated diffusion and drift coefficients.

Analysis and correction of gradient nonlinearity bias in apparent diffusion coefficient measurements.

PubMed

Malyarenko, Dariya I; Ross, Brian D; Chenevert, Thomas L

2014-03-01

Gradient nonlinearity of MRI systems leads to spatially dependent b-values and consequently high non-uniformity errors (10-20%) in apparent diffusion coefficient (ADC) measurements over clinically relevant field-of-views. This work seeks practical correction procedure that effectively reduces observed ADC bias for media of arbitrary anisotropy in the fewest measurements. All-inclusive bias analysis considers spatial and time-domain cross-terms for diffusion and imaging gradients. The proposed correction is based on rotation of the gradient nonlinearity tensor into the diffusion gradient frame where spatial bias of b-matrix can be approximated by its Euclidean norm. Correction efficiency of the proposed procedure is numerically evaluated for a range of model diffusion tensor anisotropies and orientations. Spatial dependence of nonlinearity correction terms accounts for the bulk (75-95%) of ADC bias for FA = 0.3-0.9. Residual ADC non-uniformity errors are amplified for anisotropic diffusion. This approximation obviates need for full diffusion tensor measurement and diagonalization to derive a corrected ADC. Practical scenarios are outlined for implementation of the correction on clinical MRI systems. The proposed simplified correction algorithm appears sufficient to control ADC non-uniformity errors in clinical studies using three orthogonal diffusion measurements. The most efficient reduction of ADC bias for anisotropic medium is achieved with non-lab-based diffusion gradients. Copyright © 2013 Wiley Periodicals, Inc.

A Realizable Reynolds Stress Algebraic Equation Model

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Zhu, Jiang; Lumley, John L.

1993-01-01

The invariance theory in continuum mechanics is applied to analyze Reynolds stresses in high Reynolds number turbulent flows. The analysis leads to a turbulent constitutive relation that relates the Reynolds stresses to the mean velocity gradients in a more general form in which the classical isotropic eddy viscosity model is just the linear approximation of the general form. On the basis of realizability analysis, a set of model coefficients are obtained which are functions of the time scale ratios of the turbulence to the mean strain rate and the mean rotation rate. The coefficients will ensure the positivity of each component of the mean rotation rate. These coefficients will ensure the positivity of each component of the turbulent kinetic energy - realizability that most existing turbulence models fail to satisfy. Separated flows over backward-facing step configurations are taken as applications. The calculations are performed with a conservative finite-volume method. Grid-independent and numerical diffusion-free solutions are obtained by using differencing schemes of second-order accuracy on sufficiently fine grids. The calculated results are compared in detail with the experimental data for both mean and turbulent quantities. The comparison shows that the present proposal significantly improves the predictive capability of K-epsilon based two equation models. In addition, the proposed model is able to simulate rotational homogeneous shear flows with large rotation rates which all conventional eddy viscosity models fail to simulate.

NMR T1 relaxation time measurements and calculations with translational and rotational components for liquid electrolytes containing LiBF4 and propylene carbonate.

PubMed

Richardson, P M; Voice, A M; Ward, I M

2013-12-07

Longitudinal relaxation (T1) measurements of (19)F, (7)Li, and (1)H in propylene carbonate/LiBF4 liquid electrolytes are reported. Comparison of T1 values with those for the transverse relaxation time (T2) confirm that the measurements are in the high temperature (low correlation time) limit of the T1 minimum. Using data from pulsed field gradient measurements of self-diffusion coefficients and measurements of solution viscosity measured elsewhere, it is concluded that although in general there are contributions to T1 from both translational and rotational motions. For the lithium ions, this is mainly translational, and for the fluorine ions mainly rotational.

Light-induced frequency shift in chemical spirals

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

Petrov, V.; Ouyang, Q.; Li, G.

1996-12-05

Illumination of ruthenium-catalyzed Belousov-Zhabotinsky reaction decreases the rotational frequency of spirals at low bromate concentrations but increases the frequency at high bromate concentrations. The effective diffusion coefficient D deduced from the Keener-Tyson relation for the spirals, D = {omega}/3k{sup 2}, is independent of light intensity (D = 2.5 x 10{sup -6} cm{sup 2}/ s.) 16 refs., 7 figs.

Helium Atom Scattering from C2H6, F2HCCH3, F3CCH2F and C2F6 in Crossed Molecular Beams

NASA Astrophysics Data System (ADS)

Hammer, Markus; Seidel, Wolfhart

1997-10-01

Rotationally unresolved differential cross sections were measured in crossed molecular beam experiments by scattering Helium atoms from Ethane, 1,1-Difluoroethane, 1,1,1,2-Tetrafluoroethane and Hexafluoroethane. The damping of observed diffraction oscillations was used to extract anisotropic interaction potentials for these scattering systems applying the infinite order sudden approximation (IOSA). Binary macroscopic parameters such as second heterogeneous virial coefficients and the coefficients of diffusion and viscosity were computed from these potentials and compared to results from macroscopic experiments.

Thermal properties and heat transfer coefficients in cryogenic cooling

NASA Astrophysics Data System (ADS)

Biddulph, M. W.; Burford, R. P.

This paper considers two aspects of the design of the cooling stage of the process known as cryogenic recycling. This process uses liquid nitrogen to embrittle certain materials before grinding and subsequent separation. It is being increasingly used in materials recycling. A simple method of establishing thermal diffusivity values of materials of interest by using cooling curves is described. These values are important for effective cooler design. In addition values of convective heat transfer coefficient have been determined in an operating inclined, rotating cylindrical cooler operating on scrap car tyres. These will also be useful for cooler design methods.

Stellar Evolution with Rotation: Mixing Processes in AGB Stars

NASA Astrophysics Data System (ADS)

Driebe, T.; Blöcker, T.

We included diffusive angular momentum transport and rotationally induced mixing processes in our stellar evolution code and studied the influence of rotation on the evolution of intermediate mass stars (M*=2dots6 Msolar) towards and along the asymptotic giant branch (AGB). The calculations start in the fully convective pre-main sequence phase and the initial angular momentu m was adjusted such that on the zero-age main sequence vrot=200 km/ s is achieved. The diffusion coefficients for the five rotational instabilities considered (dynamical shear, secular shear, Eddington-Sweet (ES) circulation, Solberg-Høiland-instability and Goldreich-Schubert-Fricke (GSF) instability) were adopted from Heger et al. (2000, ApJ 528, 368). Mixing efficiency and sensitivity of these processes against molecular weight gradients have been determined by calibration of the main sequence width. In this study we focus on the abundance evolution of carbon. On the one hand, the surface abundance ratios of 12C/13C a nd 12C/16O at the base of the AGB were found to be ≈ 7dots 10 and ≈ 0.1, resp., being a factor of two lower than in non-rotating models. This results from the slow but continuously operating rotationally induced mixing due to the ES-circulation and the GSF-instability during the long main sequence phase. On the other hand, 13C serves as neutron source for interior s-process nucleosynthesis in AGB stars vi a 13C(α,n)16O. Herwig et al. (1997, A&A 324, L81) found that a 13C pocket is forme d in the intershell region of 3 Msolar AGB star if diffusive overshoot is considered. Our calculations show, that mixing processes due to rotation open an alternative channel for the formation of a 13C pocket as found by Langer et al. (1999, A&A 346, L37). Again, ES-circulation and GSF-instability are the predominant rotational mixing processes.

On Facilitating the use of HARDI in population studies by creating Rotation-Invariant Markers

PubMed Central

Caruyer, Emmanuel; Verma, Ragini

2014-01-01

We design and evaluate a novel method to compute rotationally invariant features using High Angular Resolution Diffusion Imaging (HARDI) data. These measures quantify the complexity of the angular diffusion profile modeled using a higher order model, thereby giving more information than classical diffusion tensor-derived parameters. The method is based on the spherical harmonic (SH) representation of the angular diffusion information, and is generalizable to a range of HARDI reconstruction models. These scalars are obtained as homogeneous polynomials of the SH representation of a HARDI reconstruction model. We show that finding such polynomials is equivalent to solving a large linear system of equations, and present a numerical method based on sparse matrices to efficiently solve this system. Among the solutions, we only keep a subset of algebraically independent polynomials, using an algorithm based on a numerical implementation of the Jacobian criterion. We compute a set of 12 or 25 rotationally invariant measures representative of the underlying white matter for the rank-4 or rank-6 spherical harmonics (SH) representation of the apparent diffusion coefficient (ADC) profile, respectively. Synthetic data was used to investigate and quantify the difference in contrast. Real data acquired with multiple repetitions showed that within subject variation in the invariants was less than the difference across subjects - facilitating their use to study population differences. These results demonstrate that our measures are able to characterize white matter, especially complex white matter found in regions of fiber crossings and hence can be used to derive new biomarkers for HARDI and can be used for HARDI-based population analysis. PMID:25465846

Transport coefficients and heat fluxes in non-equilibrium high-temperature flows with electronic excitation

NASA Astrophysics Data System (ADS)

Istomin, V. A.; Kustova, E. V.

2017-02-01

The influence of electronic excitation on transport processes in non-equilibrium high-temperature ionized mixture flows is studied. Two five-component mixtures, N 2 / N2 + / N / N + / e - and O 2 / O2 + / O / O + / e - , are considered taking into account the electronic degrees of freedom for atomic species as well as the rotational-vibrational-electronic degrees of freedom for molecular species, both neutral and ionized. Using the modified Chapman-Enskog method, the transport coefficients (thermal conductivity, shear viscosity and bulk viscosity, diffusion and thermal diffusion) are calculated in the temperature range 500-50 000 K. Thermal conductivity and bulk viscosity coefficients are strongly affected by electronic states, especially for neutral atomic species. Shear viscosity, diffusion, and thermal diffusion coefficients are not sensible to electronic excitation if the size of excited states is assumed to be constant. The limits of applicability for the Stokes relation are discussed; at high temperatures, this relation is violated not only for molecular species but also for electronically excited atomic gases. Two test cases of strongly non-equilibrium flows behind plane shock waves corresponding to the spacecraft re-entry (Hermes and Fire II) are simulated numerically. Fluid-dynamic variables and heat fluxes are evaluated in gases with electronic excitation. In inviscid flows without chemical-radiative coupling, the flow-field is weakly affected by electronic states; however, in viscous flows, their influence can be more important, in particular, on the convective heat flux. The contribution of different dissipative processes to the heat transfer is evaluated as well as the effect of reaction rate coefficients. The competition of diffusion and heat conduction processes reduces the overall effect of electronic excitation on the convective heating, especially for the Fire II test case. It is shown that reliable models of chemical reaction rates are of great importance for accurate predictions of the fluid dynamic variables and heat fluxes.

Theory of finite disturbances in a centrifugal compression system with a vaneless radial diffuser

NASA Technical Reports Server (NTRS)

Moore, F. K.

1990-01-01

A previous small perturbation analysis of circumferential waves in circumferential compression systems, assuming inviscid flow, is shown to be consistent with observations that narrow diffusers are more stable than wide ones, when boundary layer displacement effect is included. The Moore-Greitzer analysis for finite strength transients containing both surge and rotating stall in axial machines is adapted for a centrifugal compression system. Under certain assumptions, and except for a new second order swirl, the diffuser velocity field, including resonant singularities, can be carried over from the previous inviscid linear analysis. Nonlinear transient equations are derived and applied in a simple example to show that throttling through a resonant value of flow coefficient must occur in a sudden surge-like drop, accompanied by a transient rotating wave. This inner solution is superseded by an outer surge response on a longer time scale. Surge may occur purely as result of circumferential wave resonance. Numerical results are shown for various parametric choices relating to throttle schedule and the characteristic slope. A number of circumferential modes considered simultaneously is briefly discussed.

High-precision tracking of brownian boomerang colloidal particles confined in quasi two dimensions.

PubMed

Chakrabarty, Ayan; Wang, Feng; Fan, Chun-Zhen; Sun, Kai; Wei, Qi-Huo

2013-11-26

In this article, we present a high-precision image-processing algorithm for tracking the translational and rotational Brownian motion of boomerang-shaped colloidal particles confined in quasi-two-dimensional geometry. By measuring mean square displacements of an immobilized particle, we demonstrate that the positional and angular precision of our imaging and image-processing system can achieve 13 nm and 0.004 rad, respectively. By analyzing computer-simulated images, we demonstrate that the positional and angular accuracies of our image-processing algorithm can achieve 32 nm and 0.006 rad. Because of zero correlations between the displacements in neighboring time intervals, trajectories of different videos of the same particle can be merged into a very long time trajectory, allowing for long-time averaging of different physical variables. We apply this image-processing algorithm to measure the diffusion coefficients of boomerang particles of three different apex angles and discuss the angle dependence of these diffusion coefficients.

Nano-viscosity of supercooled liquid measured by fluorescence correlation spectroscopy: Pressure and temperature dependence and the density scaling

NASA Astrophysics Data System (ADS)

Meier, G.; Gapinski, J.; Ratajczyk, M.; Lettinga, M. P.; Hirtz, K.; Banachowicz, E.; Patkowski, A.

2018-03-01

The Stokes-Einstein relation allows us to calculate apparent viscosity experienced by tracers in complex media on the basis of measured self-diffusion coefficients. Such defined nano-viscosity values can be obtained through single particle techniques, like fluorescence correlation spectroscopy (FCS) and particle tracking (PT). In order to perform such measurements, as functions of pressure and temperature, a new sample cell was designed and is described in this work. We show that this cell in combination with a long working distance objective of the confocal microscope can be used for successful FCS, PT, and confocal imaging experiments in broad pressure (0.1-100 MPa) and temperature ranges. The temperature and pressure dependent nano-viscosity of a van der Waals liquid obtained from the translational diffusion coefficient measured in this cell by means of FCS obeys the same scaling as the rotational relaxation and macro-viscosity of the system.

Atomic scale friction of molecular adsorbates during diffusion.

PubMed

Lechner, B A J; de Wijn, A S; Hedgeland, H; Jardine, A P; Hinch, B J; Allison, W; Ellis, J

2013-05-21

Experimental observations suggest that molecular adsorbates exhibit a larger friction coefficient than atomic species of comparable mass, yet the origin of this increased friction is not well understood. We present a study of the microscopic origins of friction experienced by molecular adsorbates during surface diffusion. Helium spin-echo measurements of a range of five-membered aromatic molecules, cyclopentadienyl, pyrrole, and thiophene, on a copper(111) surface are compared with molecular dynamics simulations of the respective systems. The adsorbates have different chemical interactions with the surface and differ in bonding geometry, yet the measurements show that the friction is greater than 2 ps(-1) for all these molecules. We demonstrate that the internal and external degrees of freedom of these adsorbate species are a key factor in the underlying microscopic processes and identify the rotation modes as the ones contributing most to the total measured friction coefficient.

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

NASA Astrophysics Data System (ADS)

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

2013-08-01

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

Myoglobin translational diffusion in rat myocardium and its implication on intracellular oxygen transport.

PubMed

Lin, Ping-Chang; Kreutzer, Ulrike; Jue, Thomas

2007-01-15

Current theory of respiratory control invokes a role of myoglobin (Mb)-facilitated O2 diffusion in regulating the intracellular O2 flux, provided Mb diffusion can compete effectively with free O2 diffusion. Pulsed-field gradient NMR methods have now followed gradient-dependent changes in the distinct 1H NMR gamma CH3 Val E11 signal of MbO2 in perfused rat myocardium to obtain the endogenous Mb translational diffusion coefficient (D(Mb)) of 4.24 x 10(-7) cm2 s(-1) at 22 degrees C. The D(Mb) matches precisely the value predicted by in vivo NMR rotational diffusion measurements of Mb and shows no orientation preference. Given values in the literature for the Krogh's free O2 diffusion coefficient (K0), myocardial Mb concentration and a partial pressure of O2 that half saturates Mb (P50), the analysis yields an equipoise diffusion P(O2) of 1.77 mmHg, where Mb and free O2 contribute equally to the O2 flux. In the myocardium, Mb-facilitated O2 diffusion contributes increasingly more than free O2 diffusion when the P(O2) falls below 1.77 mmHg. In skeletal muscle, the P(O2) must fall below 5.72 mmHg. Altering the Mb P50 induces modest change. Mb-facilitated diffusion has a higher poise in skeletal muscle than in myocardium. Because the basal P(O2) hovers around 10 mmHg, Mb does not have a predominant role in facilitating O2 transport in myocardium but contributes significantly only when cellular oxygen falls below the equipoise diffusion P(O2).

Theory and simulation of the time-dependent rate coefficients of diffusion-influenced reactions.

PubMed Central

Zhou, H X; Szabo, A

1996-01-01

A general formalism is developed for calculating the time-dependent rate coefficient k(t) of an irreversible diffusion-influenced reaction. This formalism allows one to treat most factors that affect k(t), including rotational Brownian motion and conformational gating of reactant molecules and orientation constraint for product formation. At long times k(t) is shown to have the asymptotic expansion k(infinity)[1 + k(infinity) (pie Dt)-1/2 /4 pie D + ...], where D is the relative translational diffusion constant. An approximate analytical method for calculating k(t) is presented. This is based on the approximation that the probability density of the reactant pair in the reactive region keeps the equilibrium distribution but with a decreasing amplitude. The rate coefficient then is determined by the Green function in the absence of chemical reaction. Within the framework of this approximation, two general relations are obtained. The first relation allows the rate coefficient for an arbitrary amplitude of the reactivity to be found if the rate coefficient for one amplitude of the reactivity is known. The second relation allows the rate coefficient in the presence of conformational gating to be found from that in the absence of conformational gating. The ratio k(t)/k(0) is shown to be the survival probability of the reactant pair at time t starting from an initial distribution that is localized in the reactive region. This relation forms the basis of the calculation of k(t) through Brownian dynamics simulations. Two simulation procedures involving the propagation of nonreactive trajectories initiated only from the reactive region are described and illustrated on a model system. Both analytical and simulation results demonstrate the accuracy of the equilibrium-distribution approximation method. PMID:8913584

Self-diffusion of protons in H{sub 2}O ice VII at high pressures: Anomaly around 10 GPa

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

Noguchi, Naoki, E-mail: noguchi-n@okayama-u.ac.jp; Okuchi, Takuo

2016-06-21

The self-diffusion of ice VII in the pressure range of 5.5–17 GPa and temperature range of 400–425 K was studied using micro Raman spectroscopy and a diamond anvil cell. The diffusion was monitored by observing the distribution of isotope tracers: D{sub 2}O and H{sub 2}{sup 18}O. The diffusion coefficient of hydrogen reached a maximum value around 10 GPa. It was two orders of magnitude greater at 10 GPa than at 6 GPa. Hydrogen diffusion was much faster than oxygen diffusion, which indicates that protonic diffusion is the dominant mechanism for the diffusion of hydrogen in ice VII. This mechanism ismore » in remarkable contrast to the self-diffusion in ice I{sub h} that is dominated by an interstitial mechanism for the whole water molecule. An anomaly around 10 GPa in ice VII indicates that the rate-determining process for the proton diffusion changes from the diffusion of ionic defects to the diffusion of rotational defects, which was suggested by proton conductivity measurements and molecular dynamics simulations.« less

Langevin Equation for DNA Dynamics

NASA Astrophysics Data System (ADS)

Grych, David; Copperman, Jeremy; Guenza, Marina

Under physiological conditions, DNA oligomers can contain well-ordered helical regions and also flexible single-stranded regions. We describe the site-specific motion of DNA with a modified Rouse-Zimm Langevin equation formalism that describes DNA as a coarse-grained polymeric chain with global structure and local flexibility. The approach has successfully described the protein dynamics in solution and has been extended to nucleic acids. Our approach provides diffusive mode analytical solutions for the dynamics of global rotational diffusion and internal motion. The internal DNA dynamics present a rich energy landscape that accounts for an interior where hydrogen bonds and base-stacking determine structure and experience limited solvent exposure. We have implemented several models incorporating different coarse-grained sites with anisotropic rotation, energy barrier crossing, and local friction coefficients that include a unique internal viscosity and our models reproduce dynamics predicted by atomistic simulations. The models reproduce bond autocorrelation along the sequence as compared to that directly calculated from atomistic molecular dynamics simulations. The Langevin equation approach captures the essence of DNA dynamics without a cumbersome atomistic representation.

Brownian dynamics and dynamic Monte Carlo simulations of isotropic and liquid crystal phases of anisotropic colloidal particles: a comparative study.

PubMed

Patti, Alessandro; Cuetos, Alejandro

2012-07-01

We report on the diffusion of purely repulsive and freely rotating colloidal rods in the isotropic, nematic, and smectic liquid crystal phases to probe the agreement between Brownian and Monte Carlo dynamics under the most general conditions. By properly rescaling the Monte Carlo time step, being related to any elementary move via the corresponding self-diffusion coefficient, with the acceptance rate of simultaneous trial displacements and rotations, we demonstrate the existence of a unique Monte Carlo time scale that allows for a direct comparison between Monte Carlo and Brownian dynamics simulations. To estimate the validity of our theoretical approach, we compare the mean square displacement of rods, their orientational autocorrelation function, and the self-intermediate scattering function, as obtained from Brownian dynamics and Monte Carlo simulations. The agreement between the results of these two approaches, even under the condition of heterogeneous dynamics generally observed in liquid crystalline phases, is excellent.

Modeling and experimental validation of angular radiance and distance-dependent radiance in a turbid medium

NASA Astrophysics Data System (ADS)

Liu, Lingling; Li, Chenxi; Zhao, Huijuan; Yi, Xi; Gao, Feng; Meng, Wei; Lu, Yiming

2014-03-01

Radiance is sensitive to the variations of tissue optical parameters, such as absorption coefficient μa, scattering coefficient μs, and anisotropy factor g. Therefore, similar to fluence, radiance can be used for tissue characterization. Compared with fluence, radiance has the advantage of offering the direction information of light intensity. Taking such advantage, the optical parameters can be determined by rotating the detector through 360 deg with only a single optode pair. Instead of the translation mode used in the fluence-based technologies, the Rotation mode has less invasiveness in the clinical diagnosis. This paper explores a new method to obtain the optical properties by measuring the distribution of light intensity in liquid phantom with only a single optode pair and the detector rotation through 360 deg. The angular radiance and distance-dependent radiance are verified by comparing experimental measurement data with Monte Carlo (MC) simulation for the short source-detector separations and diffusion approximation for the large source-detector separations. Detecting angular radiance with only a single optode pair under a certain source-detection separation will present a way for prostate diagnose and light dose calculation during the photon dynamic therapy (PDT).

Contributions of Microtubule Dynamic Instability and Rotational Diffusion to Kinetochore Capture.

PubMed

Blackwell, Robert; Sweezy-Schindler, Oliver; Edelmaier, Christopher; Gergely, Zachary R; Flynn, Patrick J; Montes, Salvador; Crapo, Ammon; Doostan, Alireza; McIntosh, J Richard; Glaser, Matthew A; Betterton, Meredith D

2017-02-07

Microtubule dynamic instability allows search and capture of kinetochores during spindle formation, an important process for accurate chromosome segregation during cell division. Recent work has found that microtubule rotational diffusion about minus-end attachment points contributes to kinetochore capture in fission yeast, but the relative contributions of dynamic instability and rotational diffusion are not well understood. We have developed a biophysical model of kinetochore capture in small fission-yeast nuclei using hybrid Brownian dynamics/kinetic Monte Carlo simulation techniques. With this model, we have studied the importance of dynamic instability and microtubule rotational diffusion for kinetochore capture, both to the lateral surface of a microtubule and at or near its end. Over a range of biologically relevant parameters, microtubule rotational diffusion decreased capture time, but made a relatively small contribution compared to dynamic instability. At most, rotational diffusion reduced capture time by 25%. Our results suggest that while microtubule rotational diffusion can speed up kinetochore capture, it is unlikely to be the dominant physical mechanism for typical conditions in fission yeast. In addition, we found that when microtubules undergo dynamic instability, lateral captures predominate even in the absence of rotational diffusion. Counterintuitively, adding rotational diffusion to a dynamic microtubule increases the probability of end-on capture. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Quenching and anisotropy of hydromagnetic turbulent transport

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

Karak, Bidya Binay; Brandenburg, Axel; Rheinhardt, Matthias

2014-11-01

Hydromagnetic turbulence affects the evolution of large-scale magnetic fields through mean-field effects like turbulent diffusion and the α effect. For stronger fields, these effects are usually suppressed or quenched, and additional anisotropies are introduced. Using different variants of the test-field method, we determine the quenching of the turbulent transport coefficients for the forced Roberts flow, isotropically forced non-helical turbulence, and rotating thermal convection. We see significant quenching only when the mean magnetic field is larger than the equipartition value of the turbulence. Expressing the magnetic field in terms of the equipartition value of the quenched flows, we obtain for themore » quenching exponents of the turbulent magnetic diffusivity about 1.3, 1.1, and 1.3 for Roberts flow, forced turbulence, and convection, respectively. However, when the magnetic field is expressed in terms of the equipartition value of the unquenched flows, these quenching exponents become about 4, 1.5, and 2.3, respectively. For the α effect, the exponent is about 1.3 for the Roberts flow and 2 for convection in the first case, but 4 and 3, respectively, in the second. In convection, the quenching of turbulent pumping follows the same power law as turbulent diffusion, while for the coefficient describing the Ω×J effect nearly the same quenching exponent is obtained as for α. For forced turbulence, turbulent diffusion proportional to the second derivative along the mean magnetic field is quenched much less, especially for larger values of the magnetic Reynolds number. However, we find that in corresponding axisymmetric mean-field dynamos with dominant toroidal field the quenched diffusion coefficients are the same for the poloidal and toroidal field constituents.« less

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.

2-Hydroxypropyltrimethylammonium xylan adsorption onto rod-like cellulose nanocrystal.

PubMed

Sim, Jae Hyun; Dong, Shuping; Röemhild, Katrin; Kaya, Abdulaziz; Sohn, Daewon; Tanaka, Keiji; Roman, Maren; Heinze, Thomas; Esker, Alan R

2015-02-15

Chemical incompatibility and relatively weak interaction between lignocellulosic fibers and synthetic polymers have made studies of wood fiber-thermoplastic composite more challenging. In this study, adsorption of 2-hydroxypropyltrimethylammonium xylans onto rod-like cellulose nanocrystals are investigated by zeta-potential measurements, and polarized and depolarized dynamic light scattering as a factor for better understanding of lignocellulosic fibers and cellulose nanocrystals. Zeta-potential measurements show xylan derivative adsorption onto cellulose nanocrystals. Decay time distributions of the ternary system and binary system from dynamic light scattering show that aggregates exist in the binary system and they disappear in the ternary system. At low 2-hydroxypropyltrimethylammonium xylan concentrations relative to that of cellulose nanocrystal, xylan derivatives adsorbed onto some of the cellulose nanocrystal. Hence, more xylan derivatives adsorbed onto cellulose nanocrystal increased with increasing xylan derivative concentration. Also, the concentration dependence of the ratio of the rotational diffusion coefficient to the translational diffusion coefficient revealed a strong adsorptive interaction between xylan derivatives and the cellulose nanocrystals. Copyright © 2014 Elsevier Inc. All rights reserved.

On the Chemical Mixing Induced by Internal Gravity Waves

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

Rogers, T. M.; McElwaine, J. N.

Detailed modeling of stellar evolution requires a better understanding of the (magneto)hydrodynamic processes that mix chemical elements and transport angular momentum. Understanding these processes is crucial if we are to accurately interpret observations of chemical abundance anomalies, surface rotation measurements, and asteroseismic data. Here, we use two-dimensional hydrodynamic simulations of the generation and propagation of internal gravity waves in an intermediate-mass star to measure the chemical mixing induced by these waves. We show that such mixing can generally be treated as a diffusive process. We then show that the local diffusion coefficient does not depend on the local fluid velocity,more » but rather on the wave amplitude. We then use these findings to provide a simple parameterization for this diffusion, which can be incorporated into stellar evolution codes and tested against observations.« less

Decoupling of rotational and translational diffusion in supercooled colloidal fluids

PubMed Central

Edmond, Kazem V.; Elsesser, Mark T.; Hunter, Gary L.; Pine, David J.; Weeks, Eric R.

2012-01-01

We use confocal microscopy to directly observe 3D translational and rotational diffusion of tetrahedral clusters, which serve as tracers in colloidal supercooled fluids. We find that as the colloidal glass transition is approached, translational and rotational diffusion decouple from each other: Rotational diffusion remains inversely proportional to the growing viscosity whereas translational diffusion does not, decreasing by a much lesser extent. We quantify the rotational motion with two distinct methods, finding agreement between these methods, in contrast with recent simulation results. The decoupling coincides with the emergence of non-Gaussian displacement distributions for translation whereas rotational displacement distributions remain Gaussian. Ultimately, our work demonstrates that as the glass transition is approached, the sample can no longer be approximated as a continuum fluid when considering diffusion. PMID:23071311

Widom line, dynamical crossover, and percolation transition of supercritical oxygen via molecular dynamics simulations.

PubMed

Raman, Abhinav S; Li, Huiyong; Chiew, Y C

2018-01-07

Supercritical oxygen, a cryogenic fluid, is widely used as an oxidizer in jet propulsion systems and is therefore of paramount importance in gaining physical insights into processes such as transcritical and supercritical vaporization. It is well established in the scientific literature that the supercritical state is not homogeneous but, in fact, can be demarcated into regions with liquid-like and vapor-like properties, separated by the "Widom line." In this study, we identified the Widom line for oxygen, constituted by the loci of the extrema of thermodynamic response functions (heat capacity, volumetric thermal expansion coefficient, and isothermal compressibility) in the supercritical region, via atomistic molecular dynamics simulations. We found that the Widom lines derived from these response functions all coincide near the critical point until about 25 bars and 15-20 K, beyond which the isothermal compressibility line begins to deviate. We also obtained the crossover from liquid-like to vapor-like behavior of the translational diffusion coefficient, shear viscosity, and rotational relaxation time of supercritical oxygen. While the crossover of the translational diffusion coefficient and shear viscosity coincided with the Widom lines, the rotational relaxation time showed a crossover that was largely independent of the Widom line. Further, we characterized the clustering behavior and percolation transition of supercritical oxygen molecules, identified the percolation threshold based on the fractal dimension of the largest cluster and the probability of finding a cluster that spans the system in all three dimensions, and found that the locus of the percolation threshold also coincided with the isothermal compressibility Widom line. It is therefore clear that supercritical oxygen is far more complex than originally perceived and that the Widom line, dynamical crossovers, and percolation transitions serve as useful routes to better our understanding of the supercritical state.

Widom line, dynamical crossover, and percolation transition of supercritical oxygen via molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Raman, Abhinav S.; Li, Huiyong; Chiew, Y. C.

2018-01-01

Supercritical oxygen, a cryogenic fluid, is widely used as an oxidizer in jet propulsion systems and is therefore of paramount importance in gaining physical insights into processes such as transcritical and supercritical vaporization. It is well established in the scientific literature that the supercritical state is not homogeneous but, in fact, can be demarcated into regions with liquid-like and vapor-like properties, separated by the "Widom line." In this study, we identified the Widom line for oxygen, constituted by the loci of the extrema of thermodynamic response functions (heat capacity, volumetric thermal expansion coefficient, and isothermal compressibility) in the supercritical region, via atomistic molecular dynamics simulations. We found that the Widom lines derived from these response functions all coincide near the critical point until about 25 bars and 15-20 K, beyond which the isothermal compressibility line begins to deviate. We also obtained the crossover from liquid-like to vapor-like behavior of the translational diffusion coefficient, shear viscosity, and rotational relaxation time of supercritical oxygen. While the crossover of the translational diffusion coefficient and shear viscosity coincided with the Widom lines, the rotational relaxation time showed a crossover that was largely independent of the Widom line. Further, we characterized the clustering behavior and percolation transition of supercritical oxygen molecules, identified the percolation threshold based on the fractal dimension of the largest cluster and the probability of finding a cluster that spans the system in all three dimensions, and found that the locus of the percolation threshold also coincided with the isothermal compressibility Widom line. It is therefore clear that supercritical oxygen is far more complex than originally perceived and that the Widom line, dynamical crossovers, and percolation transitions serve as useful routes to better our understanding of the supercritical state.

Isotropic stochastic rotation dynamics

NASA Astrophysics Data System (ADS)

Mühlbauer, Sebastian; Strobl, Severin; Pöschel, Thorsten

2017-12-01

Stochastic rotation dynamics (SRD) is a widely used method for the mesoscopic modeling of complex fluids, such as colloidal suspensions or multiphase flows. In this method, however, the underlying Cartesian grid defining the coarse-grained interaction volumes induces anisotropy. We propose an isotropic, lattice-free variant of stochastic rotation dynamics, termed iSRD. Instead of Cartesian grid cells, we employ randomly distributed spherical interaction volumes. This eliminates the requirement of a grid shift, which is essential in standard SRD to maintain Galilean invariance. We derive analytical expressions for the viscosity and the diffusion coefficient in relation to the model parameters, which show excellent agreement with the results obtained in iSRD simulations. The proposed algorithm is particularly suitable to model systems bound by walls of complex shape, where the domain cannot be meshed uniformly. The presented approach is not limited to SRD but is applicable to any other mesoscopic method, where particles interact within certain coarse-grained volumes.

On rotational dynamics of an NH4+ ion in water

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

Chang, Tsun-Mei; Dang, Liem X.

2003-05-15

We used molecular dynamics simulations to characterize the rotational dynamics of the NH4+ ion in liquid water. The polarizable potential models were to describe the ion-water and water-water interactions. This study complements the work of Karim and Haymet (J. Chem. Phys., 93, 5961, 1990), who employed effective pir potential models. The computed rotational diffusion coefficients of the NH4+ ion in water, which were determined from the angular momentum autocorrelation function and the angular mean-square displacement, are 0.093 x 1012 rad2/s and 0.067 x 1012 rad2/s, repectively. These results are in good agreement with the 0.075 x 1012 rad2/s value determinedmore » from the nuclear magnetic resonance (NMR) spectroscopy studies of Perrin and Gipe (J. Am. Chem. Soc., 108, 1088, 1986; Science, 238, 1393, 1987).« less

VizieR Online Data Catalog: Low-mass helium white dwarfs evolutionary models (Istrate+, 2016)

NASA Astrophysics Data System (ADS)

Istrate, A.; Marchant, P.; Tauris, T. M.; Langer, N.; Stancliffe, R. J.; Grassitelli, L.

2016-07-01

Evolutionary models of low-mass helium white dwarfs including element diffusion and rotational mixing. The WDs are produced considering binary evolution through the LMXB channel, with final WDs masses between ~0.16-~0.44. The models are computed using MESA, for different metallicities: Z=0.02, 0.01, 0.001 and 0.0002. For each metallicity, the models are divided in three categories: (1) basic (no diffusion nor rotation are considered) (2) diffusion (element diffusion is considered) (3) rotation+diffusion (both element diffusion and rotational mixing are considered) (4 data files).

A comparative quantitative analysis of magnetic susceptibility artifacts in echo planar and PROPELLER diffusion-weighted images

NASA Astrophysics Data System (ADS)

Cho, Jae-Hwan; Lee, Hae-Kag; Yang, Han-Joon; Lee, Gui-Won; Park, Yong-Soon; Chung, Woon-Kwan

2013-01-01

In this study, the authors investigated whether periodically-rotated overlapping parallel lines with enhanced reconstruction (PROPELLER) diffusion-weighted imaging (DWI) can remove magnetic susceptibility artifacts and compared apparent diffusion coefficient (ADC) values for PROPELLER DWI and the common echo planar (EP) DWI. Twenty patients that underwent brain MRI with a metal dental implant were selected. A 3.0T MR scanner was then used to obtain EP DWI, PROPELLER DWI, and corresponding apparent diffusion coefficient (ADC) maps for a b-value of 0 and 1,000 s/mm2. The frequencies of magnetic susceptibility artifacts in four parts of the brain (bilateral temporal lobes, pons, and orbit) were selected. In the ADC maps, we measured the ADC values of both sides of the temporal lobe and the pons. According to the study results, the frequency of magnetic susceptibility artifacts in PROPELLER DW images was lower than it was in EP DW images. In ADC maps, the ADC values of the bilateral temporal lobes and the pons were all higher in PROPELLER ADC maps than in EP ADC maps. Our findings show that when a high-field MRI machine is used, magnetic susceptibility artifacts can distort anatomical structures and produce high-intensity signals. Furthermore, our findings suggest that in many cases, PROPELLER DWI would be helpful in terms of achieving a correct diagnosis.

Diffusion of active chiral particles

NASA Astrophysics Data System (ADS)

Sevilla, Francisco J.

2016-12-01

The diffusion of chiral active Brownian particles in three-dimensional space is studied analytically, by consideration of the corresponding Fokker-Planck equation for the probability density of finding a particle at position x and moving along the direction v ̂ at time t , and numerically, by the use of Langevin dynamics simulations. The analysis is focused on the marginal probability density of finding a particle at a given location and at a given time (independently of its direction of motion), which is found from an infinite hierarchy of differential-recurrence relations for the coefficients that appear in the multipole expansion of the probability distribution, which contains the whole kinematic information. This approach allows the explicit calculation of the time dependence of the mean-squared displacement and the time dependence of the kurtosis of the marginal probability distribution, quantities from which the effective diffusion coefficient and the "shape" of the positions distribution are examined. Oscillations between two characteristic values were found in the time evolution of the kurtosis, namely, between the value that corresponds to a Gaussian and the one that corresponds to a distribution of spherical shell shape. In the case of an ensemble of particles, each one rotating around a uniformly distributed random axis, evidence is found of the so-called effect "anomalous, yet Brownian, diffusion," for which particles follow a non-Gaussian distribution for the positions yet the mean-squared displacement is a linear function of time.

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-05-31

We present a method to calculate the fully anisotropic rotational diffusion tensor from molecular dynamics simulations. Our approach is based on fitting the time-dependent covariance matrix of the quaternions that describe the rigid-body rotational dynamics. Explicit analytical expressions have been derived for the covariances by Favro, which are valid irrespective of the degree of anisotropy. We use these expressions to determine an optimal rotational diffusion tensor from trajectory data. The molecular structures are aligned against a reference by optimal rigid-body superposition. The quaternion covariances can then be obtained directly from the rotation matrices used in the alignment. The rotational diffusion tensor is determined by a fit to the time-dependent quaternion covariances, or directly by Laplace transformation and matrix diagonalization. To quantify uncertainties in the fit, we derive analytical expressions and compare them with the results of Brownian dynamics simulations of anisotropic rotational diffusion. We apply the method to microsecond long trajectories of the Dickerson-Drew B-DNA dodecamer and of horse heart myoglobin. The anisotropic rotational diffusion tensors calculated from simulations agree well with predictions from hydrodynamics.

Rotation and diffusion of naphthalene on Pt(111)

NASA Astrophysics Data System (ADS)

Kolsbjerg, E. L.; Goubert, G.; McBreen, P. H.; Hammer, B.

2018-03-01

The behavior of naphthalene on Pt(111) surfaces is studied by combining insight from scanning tunneling microscopy (STM) and van der Waals enabled density functional theory. Adsorption, diffusion, and rotation are investigated by a series of variable temperature STM experiments revealing naphthalene ability to rotate on-site with ease with a rotational barrier of 0.69 eV. Diffusion to neighbouring sites is found to be more difficult. The experimental results are in good agreement with the theoretical investigations which confirm that the barrier for diffusion is slightly higher than the one for rotation. The theoretical barriers for rotation and translation are found to be 0.75 and 0.78 eV, respectively. An automatic mapping of the possible diffusion pathways reveals very detailed diffusion paths with many small local minima that would have been practically impossible to find manually. This automated procedure provides detailed insight into the preferred diffusion pathways that are important for our understanding of molecule-substrate interactions.

MRI diffusion tensor reconstruction with PROPELLER data acquisition.

PubMed

Cheryauka, Arvidas B; Lee, James N; Samsonov, Alexei A; Defrise, Michel; Gullberg, Grant T

2004-02-01

MRI diffusion imaging is effective in measuring the diffusion tensor in brain, cardiac, liver, and spinal tissue. Diffusion tensor tomography MRI (DTT MRI) method is based on reconstructing the diffusion tensor field from measurements of projections of the tensor field. Projections are obtained by appropriate application of rotated diffusion gradients. In the present paper, the potential of a novel data acquisition scheme, PROPELLER (Periodically Rotated Overlapping ParallEL Lines with Enhanced Reconstruction), is examined in combination with DTT MRI for its capability and sufficiency for diffusion imaging. An iterative reconstruction algorithm is used to reconstruct the diffusion tensor field from rotated diffusion weighted blades by appropriate rotated diffusion gradients. DTT MRI with PROPELLER data acquisition shows significant potential to reduce the number of weighted measurements, avoid ambiguity in reconstructing diffusion tensor parameters, increase signal-to-noise ratio, and decrease the influence of signal distortion.

Calculations of the cosmic ray modulation in interplanetary space taking into account the possible dependence of the transport travel for the scattering of the particles and of the velocity of the solar winds on the angles they make with the helioequator plane: The case of isotropic diffusion

NASA Technical Reports Server (NTRS)

Dorman, L. I.; Kobilinski, Z.

1975-01-01

The modulation of galactic cosmic rays is studied by the magnetic heterogeneities stream on the assumption that the diffusion coefficient is reduced whereas the solar wind velocity is increased with the growth of the angle between the sun's rotation axis and the direction of solar plasma motion. The stationary plane problem of isotropic diffusion is solved as it applies to two cases: (1) with due account of particle retardation by the antiphermium mechanism; and (2) without an account of the above mechanism. This problem is solved by the grid method in the polar coordinate system. The results of the calculations are followed by a discussion of the method of solution and of the errors.

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

PubMed

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

2016-04-01

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

Comparison of rotational temperature derived from ground-based OH airglow observations with TIMED/SABER to evaluate the Einstein Coefficients

NASA Astrophysics Data System (ADS)

Liu, W.; Xu, J.; Smith, A. K.; Yuan, W.

2017-12-01

Ground-based observations of the OH(9-4, 8-3, 6-2, 5-1, 3-0) band airglows over Xinglong, China (40°24'N, 117°35'E) from December 2011 to 2014 are used to calculate rotational temperatures. The temperatures are calculated using five commonly used Einstein coefficient datasets. The kinetic temperature from TIMED/SABER is completely independent of the OH rotational temperature. SABER temperatures are weighted vertically by weighting functions calculated for each emitting vibrational state from two SABER OH volume emission rate profiles. By comparing the ground-based OH rotational temperature with SABER's, five Einstein coefficient datasets are evaluated. The results show that temporal variations of the rotational temperatures are well correlated with SABER's; the linear correlation coefficients are higher than 0.72, but the slopes of the fit between the SABER and rotational temperatures are not equal to 1. The rotational temperatures calculated using each set of Einstein coefficients produce a different bias with respect to SABER; these are evaluated over each of vibrational levels to assess the best match. It is concluded that rotational temperatures determined using any of the available Einstein coefficient datasets have systematic errors. However, of the five sets of coefficients, the rotational temperature derived with the Langhoff et al.'s (1986) set is most consistent with SABER. In order to get a set of optimal Einstein coefficients for rotational temperature derivation, we derive the relative values from ground-based OH spectra and SABER temperatures statistically using three year data. The use of a standard set of Einstein coefficients will be beneficial for comparing rotational temperatures observed at different sites.

Mass transport at rotating disk electrodes: effects of synthetic particles and nerve endings.

PubMed

Chiu, Veronica M; Lukus, Peter A; Doyle, Jamie L; Schenk, James O

2011-11-01

An unstirred layer (USL) exists at the interface of solids with solutions. Thus, the particles in brain tissue preparations possess a USL as well as at the surface of a rotating disk electrode (RDE) used to measure chemical fluxes. Time constraints for observing biological kinetics based on estimated thicknesses of USLs at the membrane surface in real samples of nerve endings were estimated. Liposomes, silica, and Sephadex were used separately to model the tissue preparation particles. Within a solution stirred by the RDE, both diffusion and hydrodynamic boundary layers are formed. It was observed that the number and size of particles decreased the following: the apparent diffusion coefficient excluding Sephadex, boundary layer thicknesses excluding silica, sensitivity excluding diluted liposomes (in agreement with results from other laboratories), limiting current potentially due to an increase in the path distance, and mixing time. They have no effect on the detection limit (6 ± 2 nM). The RDE kinetically resolves transmembrane transport with a timing of approximately 30 ms. Copyright © 2011 Elsevier Inc. All rights reserved.

Transport and Lagrangian Statistics in Rotating Stratified Turbulence

NASA Astrophysics Data System (ADS)

Rosenberg, D. L.

2015-12-01

Transport plays a crucial role in geophysical flows, both in theatmosphere and in the ocean. Transport in such flows is ultimatelycontrolled by small-scale turbulence, although the large scales arein geostrophic balance between pressure gradient, gravity and Coriolisforces. As a result of the seemingly random nature of the flow, singleparticles are dispersed by the flow and on time scales significantlylonger than the eddy turn-over time, they undergo a diffusive motionwhose diffusion coefficient is the integral of the velocity correlationfunction. On intermediate time scales, in homogeneous, isotropic turbuilence(HIT) the separation between particle pairs has been argued to grow withtime according to the Richardson law: <(Δ x)2(t)> ~ t3, with aproportionality constant that depends on the initial particleseparation. The description of the phenomena associated withthe dispersion of single particles, or of particle pairs, ultimatelyrests on relatively simple statistical properties of the flowvelocity transporting the particles, in particular on its temporalcorrelation function. In this work, we investigate particle dispersionin the anisotropic case of rotating stratified turbulence examining whetherthe dependence on initial particle separation differs from HIT,particularly in the presence of an inverse cascade.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

ANALYTIC FORMS OF THE PERPENDICULAR DIFFUSION COEFFICIENT IN NRMHD TURBULENCE

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

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

2015-02-01

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

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

PubMed

Stellwagen, Earle; Stellwagen, Nancy C

2015-09-01

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

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

NASA Astrophysics Data System (ADS)

Shafieiyoun, Saeid; Thomson, Neil R.

2018-06-01

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

Effect of sorbed methanol, current, and temperature on multicomponent transport in nafion-based direct methanol fuel cells.

PubMed

Rivera, Harry; Lawton, Jamie S; Budil, David E; Smotkin, Eugene S

2008-07-24

The CO2 in the cathode exhaust of a liquid feed direct methanol fuel cell (DMFC) has two sources: methanol diffuses through the membrane electrode assembly (MEA) to the cathode where it is catalytically oxidized to CO2; additionally, a portion of the CO2 produced at the anode diffuses through the MEA to the cathode. The potential-dependent CO2 exhaust from the cathode was monitored by online electrochemical mass spectrometry (ECMS) with air and with H2 at the cathode. The precise determination of the crossover rates of methanol and CO2, enabled by the subtractive normalization of the methanol/air to the methanol/H2 ECMS data, shows that methanol decreases the membrane viscosity and thus increases the diffusion coefficients of sorbed membrane components. The crossover of CO2 initially increases linearly with the Faradaic oxidation of methanol, reaches a temperature-dependent maximum, and then decreases. The membrane viscosity progressively increases as methanol is electrochemically depleted from the anode/electrolyte interface. The crossover maximum occurs when the current dependence of the diffusion coefficients and membrane CO2 solubility dominate over the Faradaic production of CO2. The plasticizing effect of methanol is corroborated by measurements of the rotational diffusion of TEMPONE (2,2,6,6-tetramethyl-4-piperidone N-oxide) spin probe by electron spin resonance spectroscopy. A linear inverse relationship between the methanol crossover rate and current density confirms the absence of methanol electro-osmotic drag at concentrations relevant to operating DMFCs. The purely diffusive transport of methanol is explained in terms of current proton solvation and methanol-water incomplete mixing theories.

A solar dynamo surface wave at the interface between convection and nonuniform rotation

NASA Technical Reports Server (NTRS)

Parker, E. N.

1993-01-01

A simple dynamo surface wave is presented to illustrate the basic principles of a dynamo operating in the thin layer of shear and suppressed eddy diffusion beneath the cyclonic convection in the convection zone of the sun. It is shown that the restriction of the shear delta(Omega)/delta(r) to a region below the convective zone provides the basic mode with a greatly reduced turbulent diffusion coefficient in the region of strong azimuthal field. The dynamo takes on the character of a surface wave tied to the lower surface z = 0 of the convective zone. There is a substantial body of evidence suggesting a fibril state for the principal flux bundles beneath the surface of the sun, with fundamental implications for the solar dynamo.

Effective diffusion coefficient including the Marangoni effect

NASA Astrophysics Data System (ADS)

Kitahata, Hiroyuki; Yoshinaga, Natsuhiko

2018-04-01

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

Penetration of steady fluid motions into an outer stable layer excited by MHD thermal convection in rotating spherical shells

NASA Astrophysics Data System (ADS)

Takehiro, Shin-ichi; Sasaki, Youhei

2018-03-01

Penetration of steady magneto-hydrodynamic (MHD) disturbances into an upper strongly stratified stable layer excited by MHD thermal convection in rotating spherical shells is investigated. The theoretical model proposed by Takehiro (2015) is reexamined in the case of steady fluid motion below the bottom boundary. Steady disturbances penetrate into a density stratified MHD fluid existing in the semi-infinite region in the vertical direction. The axis of rotation of the system is tilted with respect to the vertical. The basic magnetic field is uniform and may be tilted with respect to the vertical and the rotation axis. Linear dispersion relation shows that the penetration distance with zero frequency depends on the amplitude of Alfvén wave speed. When Alfvén wave speed is small, viscous diffusion becomes dominant and penetration distance is similar to the horizontal scale of the disturbance at the lower boundary. In contrast, when Alfvén wave speed becomes larger, disturbance can penetrate deeper, and penetration distance becomes proportional to the Alfvén wave speed and inversely proportional to the geometric average of viscous and magnetic diffusion coefficients and to the total horizontal wavenumber. The analytic expression of penetration distance is in good agreement with the extent of penetration of mean zonal flow induced by finite amplitude convection in a rotating spherical shell with an upper stably stratified layer embedded in an axially uniform basic magnetic field. The theory expects that the stable layer suggested in the upper part of the outer core of the earth could be penetrated completely by mean zonal flows excited by thermal/compositional convection developing below the stable layer.

The Effect of Bioturbation on Relative Paleointenstiy Records

NASA Astrophysics Data System (ADS)

Egli, R.; Zhao, X.; Gilder, S. A.

2015-12-01

Bioturbation is one of the key factors affecting the acquisition of a natural remanent magnetization (NRM) in sediments featuring a top mixed layer. In this case, a rotational diffusion process controls the acquisition timing, which is described in terms of a lock-in function, and NRM intensity. In general terms, NRM acquisition by rotational diffusion is described by a Smoluchowski-Debye differential equation, which yields analytical solutions describing how an initially acquired depositional remanent magnetization (DRM) is progressively replaced by a post-depositional remanent magnetization (PDRM) [Egli and Mao, Geochem. Geophys. Geosyst. 16, 995-1016, 2015]. These solutions in turn support the calculation of lock-in functions. Results are controlled by the following parameters: (1) a rotation diffusivity constant γ = 2DrL/ω, where Dr is the rotational diffusion coefficient, L the thickness of the mixed layer, and ω the sedimentation rate, and (2) the ratio between magnetic aligning torques τm = mB and the torques τp associated with mechanical interactions between sediment particles and with the action of perturbing forces. The PDRM acquisition rate and the extent of DRM replacement is controlled by γ, while PDRM intensity is a Langevin function of τm/ τp. Associated lock-in functions range from a constant (NRM is acquired only at the sediment surface) to the classical lock-in function starting below the mixed layer, though intermediate situations where PDRM is partially acquired in the mixed layer. This model has been confirmed by redeposition experiments performed with fresh sediment containing living microorganisms. Redeposition experiments show that the intensity of bioturbation-driven PDRMs can reach ~50% of the originally acquired DRM. Our model has profound consequences for the evaluation of relative paleointensity records, where variations can be driven by changes of the depositional environment. While this knowledge is not new, we provide for the first time a key for understanding, in a quantitative manner, how the NRM acquisition efficiency is controlled by bioturbation. A combination of proxies leading to estimates of the bioturbation activity might provide a new path for improving the reliability of relative paleointensity records.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

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

PubMed Central

Vendelin, Marko; Birkedal, Rikke

2008-01-01

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

Fluid self-diffusion in Scots pine sapwood tracheid cells.

PubMed

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

2006-02-09

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

Efficient Brownian Dynamics of rigid colloids in linear flow fields based on the grand mobility matrix

NASA Astrophysics Data System (ADS)

Palanisamy, Duraivelan; den Otter, Wouter K.

2018-05-01

We present an efficient general method to simulate in the Stokesian limit the coupled translational and rotational dynamics of arbitrarily shaped colloids subject to external potential forces and torques, linear flow fields, and Brownian motion. The colloid's surface is represented by a collection of spherical primary particles. The hydrodynamic interactions between these particles, here approximated at the Rotne-Prager-Yamakawa level, are evaluated only once to generate the body's (11 × 11) grand mobility matrix. The constancy of this matrix in the body frame, combined with the convenient properties of quaternions in rotational Brownian Dynamics, enables an efficient simulation of the body's motion. Simulations in quiescent fluids yield correct translational and rotational diffusion behaviour and sample Boltzmann's equilibrium distribution. Simulations of ellipsoids and spherical caps under shear, in the absence of thermal fluctuations, yield periodic orbits in excellent agreement with the theories by Jeffery and Dorrepaal. The time-varying stress tensors provide the Einstein coefficient and viscosity of dilute suspensions of these bodies.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

In Situ Effective Diffusion Coefficient Profiles in Live Biofilms Using Pulsed-Field Gradient Nuclear Magnetic Resonance

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

Renslow, Ryan S.; Majors, Paul D.; McLean, Jeffrey S.

2010-08-15

Diffusive mass transfer in biofilms is characterized by the effective diffusion coefficient. It is well-documented that the effective diffusion coefficient can vary by location in a biofilm. The current literature is dominated by effective diffusion coefficient measurements for distinct cell clusters and stratified biofilms showing this spatial variation. Regardless of whether distinct cell clusters or surface-averaging methods are used, position-dependent measurements of the effective diffusion coefficient are currently: 1) invasive to the biofilm, 2) performed under unnatural conditions, 3) lethal to cells, and/or 4) spatially restricted to only certain regions of the biofilm. Invasive measurements can lead to inaccurate resultsmore » and prohibit further (time dependent) measurements which are important for the mathematical modeling of biofilms. In this study our goals were to: 1) measure the effective diffusion coefficient for water in live biofilms, 2) monitor how the effective diffusion coefficient changes over time under growth conditions, and 3) correlate the effective diffusion coefficient with depth in the biofilm. We measured in situ two-dimensional effective diffusion coefficient maps within Shewanella oneidensis MR-1biofilms using pulsed-field gradient nuclear magnetic resonance methods, and used them to calculate surface-averaged relative effective diffusion coefficient (Drs) profiles. We found that 1) Drs decreased from the top of the biofilm to the bottom, 2) Drs profiles differed for biofilms of different ages, 3) Drs profiles changed over time and generally decreased with time, 4) all the biofilms showed very similar Drs profiles near the top of the biofilm, and 5) the Drs profile near the bottom of the biofilm was different for each biofilm. Practically, our results demonstrate that advanced biofilm models should use a variable effective diffusivity which changes with time and location in the biofilm.« less

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

PubMed

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

2018-01-01

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

NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels

NASA Astrophysics Data System (ADS)

Smith, Chip J.; Gehrke, Sascha; Hollóczki, Oldamur; Wagle, Durgesh V.; Heitz, Mark P.; Baker, Gary A.

2018-05-01

Bacterial cellulose ionogels (BCIGs) represent a new class of material comprising a significant content of entrapped ionic liquid (IL) within a porous network formed from crystalline cellulose microfibrils. BCIGs suggest unique opportunities in separations, optically active materials, solid electrolytes, and drug delivery due to the fact that they can contain as much as 99% of an IL phase by weight, coupled with an inherent flexibility, high optical transparency, and the ability to control ionogel cross-sectional shape and size. To allow for the tailoring of BCIGs for a multitude of applications, it is necessary to better understand the underlying principles of the mesoscopic confinement within these ionogels. Toward this, we present a study of the structural, relaxation, and diffusional properties of the ILs, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N]) and 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([bmpy][Tf2N]), using 1H and 19F NMR T1 relaxation times, rotational correlation times, and diffusion ordered spectroscopy (DOSY) diffusion coefficients, accompanied by molecular dynamics (MD) simulations. We observed that the cation methyl groups in both ILs were primary points of interaction with the cellulose chains and, while the pore size in cellulose is rather large, [emim]+ diffusion was slowed by ˜2-fold, whereas [Tf2N]- diffusion was unencumbered by incorporation in the ionogel. While MD simulations of [bmpy][Tf2N] confinement at the interface showed a diffusion coefficient decrease roughly 3-fold compared to the bulk liquid, DOSY measurements did not reveal any significant changes in diffusion. This suggests that the [bmpy][Tf2N] alkyl chains dominate diffusion through formation of apolar domains. This is in contrast to [emim][Tf2N] where delocalized charge appears to preclude apolar domain formation, allowing interfacial effects to be manifested at a longer range in [emim][Tf2N].

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

NASA Astrophysics Data System (ADS)

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

2013-02-01

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

Influence of rotating wakes on separation in turbine exhaust diffusers

NASA Astrophysics Data System (ADS)

Sieker, Olaf; Seume, Joerg R.

2008-03-01

Highly efficient turbine exhaust diffuser cannot be designed without taking into account the unsteady interactions with the last rotating row of the turbine. Former investigations described in the literature show a very high potential compared to that of other parts of turbomachines for improving the diffuser. A scale model of a typical gas turbine exhaust diffuser is investigated experimentally. To investigate the influence of rotating wakes, measurements without a spoke wheel as well as measurements with a variable-speed rotating cylindrical spoke wheel with 2 mm-or 10 mm-spokes simulating turbine rotor wakes were made. Miniaturized 3-hole pneumatic probes as well as a 2D-Laser-Doppler-Velocimeter (LDV) were used to investigate velocity profiles. 122 static pressure tapings were used to measure several axial and circumferential static pressure distributions. Without a spoke-wheel the annular diffuser separates at the shroud for all swirl configurations. For the measurements with the 2 mm spoke wheel, the separating diffuser was unstable while keeping the test rig operating parameters constant. For a non-rotating 10 mm spoke wheel and at rotational speeds less than 1,000 rpm, the annular diffuser separated at the shroud. In-creasing the rotational speed of the 10mm spoke wheel, flow did not separate at the shroud and much higher pressure recovery than without spoke wheel has achieved.

Rotating disk electrode study of borohydride oxidation in a molten eutectic electrolyte and advancements in the intermediate temperature borohydride battery

NASA Astrophysics Data System (ADS)

Wang, Andrew; Gyenge, Előd L.

2017-08-01

The electrode kinetics of the NaBH4 oxidation reaction (BOR) in a molten NaOH-KOH eutectic mixture is investigated by rotating disk electrode (RDE) voltammetry on electrochemically oxidized Ni at temperatures between 458 K and 503 K. The BH4- diffusion coefficient in the molten alkali eutectic together with the BOR activation energy, exchange current density, transfer coefficient and number of electrons exchanged, are determined. Electrochemically oxidized Ni shows excellent BOR electrocatalytic activity with a maximum of seven electrons exchanged and a transfer coefficient up to one. X-ray photoelectron spectroscopy (XPS) reveals the formation of NiO as the catalytically active species. The high faradaic efficiency and BOR rate on oxidized Ni anode in the molten electrolyte compared to aqueous alkaline electrolytes is advantageous for power sources. A novel molten electrolyte battery design is investigated using dissolved NaBH4 at the anode and immobilized KIO4 at the cathode. This battery produces a stable open-circuit cell potential of 1.04 V, and a peak power density of 130 mW cm-2 corresponding to a superficial current density of 160 mA cm-2 at 458 K. With further improvements and scale-up borohydride molten electrolyte batteries and fuel cells could be integrated with thermal energy storage systems.

Analytic expressions for ULF wave radiation belt radial diffusion coefficients

PubMed Central

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

2014-01-01

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

Non-constant link tension coefficient in the tumbling-snake model subjected to simple shear

NASA Astrophysics Data System (ADS)

Stephanou, Pavlos S.; Kröger, Martin

2017-11-01

The authors of the present study have recently presented evidence that the tumbling-snake model for polymeric systems has the necessary capacity to predict the appearance of pronounced undershoots in the time-dependent shear viscosity as well as an absence of equally pronounced undershoots in the transient two normal stress coefficients. The undershoots were found to appear due to the tumbling behavior of the director u when a rotational Brownian diffusion term is considered within the equation of motion of polymer segments, and a theoretical basis concerning the use of a link tension coefficient given through the nematic order parameter had been provided. The current work elaborates on the quantitative predictions of the tumbling-snake model to demonstrate its capacity to predict undershoots in the time-dependent shear viscosity. These predictions are shown to compare favorably with experimental rheological data for both polymer melts and solutions, help us to clarify the microscopic origin of the observed phenomena, and demonstrate in detail why a constant link tension coefficient has to be abandoned.

Effects of inlet flow field conditions on the performance of centrifugal compressor diffusers: Part 2 -- Straight-channel diffuser

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

Deniz, S.; Greitzer, E.M.; Cumpsty, N.A.

2000-01-01

This is Part 2 of an examination of the influence of inlet flow conditions on the performance and operating range of centrifugal compressor vaned diffusers. The paper describes tests of a straight-channel type diffuser, sometimes called a wedge-vane diffuser, and compares the results with those from the discrete-passage diffusers described in Part 1. Effects of diffuser inlet Mach number, flow angle, blockage, and axial flow nonuniformity on diffuser pressure recovery and operating range are addressed. The straight-channel diffuser investigated has 30 vanes and was designed for the same aerodynamic duty as the discrete-passage diffuser described in Part 1. The rangesmore » of the overall pressure recovery coefficients were 0.50--0.78 for the straight-channel diffuser and 0.50--0.70 for the discrete-passage diffuser, except when the diffuser was choked. In other words, the maximum pressure recovery of the straight-channel diffuser was found to be roughly 10% higher than that of the discrete-passage diffuser investigated. The two types of diffuser showed similar behavior regarding the dependence of pressure recovery on diffuser inlet flow angle and the insensitivity of the performance to inlet flow field axial distortion and Mach number. The operating range of the straight-channel diffuser, as for the discrete-passage diffusers, was limited by the onset of rotating stall at a fixed momentum-averaged flow angle into the diffuser, which was for the straight-channel diffuser, {alpha}{sub crit} = 70 {+-} 0.5 deg. The background, nomenclature, and description of the facility and method are all given in Part 1.« less

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

NASA Astrophysics Data System (ADS)

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

2006-09-01

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

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

PubMed

Chu, Khim Hoong

2017-11-09

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

Fluid/structure interactions in turbomachinery; Proceedings of the Winter Annual Meeting, Washington, DC, November 15-20, 1981

NASA Astrophysics Data System (ADS)

Thompson, W. E.

The behavior of fluids, gas, and mechanical components in turbomachinery is investigated. The prediction of aerodynamically induced vibrations in turbomachinery blading is described, and the measurement of aerodynamic work during fan flutter and the calculation of the vibration of an elastically mounted cylinder from experimental forced oscillation data are discussed. Attention is given to tangential vibration of integral turbine blades due to partial admission and to the effects of an annular fluid on the critical speed of a rotating shaft. The analysis of rotordynamic coefficients for convergent-tapered annular seals is examined and results of studies of fluid forces on a whirling centrifugal impeller in a vaneless diffuser are reported. Finally, the potential interaction between a centrifugal impeller and a vaned diffuser and the excitation of compressor/duct are examined.

Breakdown of the Stokes-Einstein Relation for the Rotational Diffusivity of Polymer Grafted Nanoparticles in Polymer Melts.

PubMed

Maldonado-Camargo, Lorena; Rinaldi, Carlos

2016-11-09

We report observations of breakdown of the Stokes-Einstein relation for the rotational diffusivity of polymer-grafted spherical nanoparticles in polymer melts. The rotational diffusivity of magnetic nanoparticles coated with poly(ethylene glycol) dispersed in poly(ethylene glycol) melts was determined through dynamic magnetic susceptibility measurements of the collective rotation of the magnetic nanoparticles due to imposed time-varying magnetic torques. These measurements clearly demonstrate the existence of a critical molecular weight for the melt polymer, below which the Stokes-Einstein relation accurately describes the rotational diffusivity of the polymer-grafted nanoparticles and above which the Stokes-Einstein relation ceases to apply. This critical molecular weight was found to correspond to a chain contour length that approximates the hydrodynamic diameter of the nanoparticles.

A numerical study of circulation driven by mixing over a submarine bank

NASA Astrophysics Data System (ADS)

Cummins, Patrick F.; Foreman, Michael G. G.

1998-04-01

A primitive equation model is applied to study the spin-up of a linearly stratified, rotating fluid over an isolated topographic bank. The model has vertical eddy mixing coefficients that decay away from the bottom over a specified e-folding scale. No external flows are imposed, and a circulation develops due solely to diffusion over the sea bed. Vertical mixing, coupled with the condition of zero diffusive flux of heat through the sea floor, leads to a distortion of isothermal surfaces near the bottom. The associated radial pressure gradients drive a radial-overturning circulation with upslope flow just above the bottom and downslope flows at greater height. Coriolis forces on the radial flows accelerate a verticallysheared azimuthal (alongslope) circulation. Near the bottom the azimuthal motion is cyclonic (upwelling favourable), while outside the boundary layer, the motion is anticyclonic. Sensitivity experiments show that this pattern is robust and maintained even with constant mixing coefficients. Attention is given to the driving mechanism for the depth-averaged azimuthal motion. An analysis of the relative angular momentum balance determines that the torque associated with bottom stresses drives the anticyclonic depth-averaged flow. In terms of vorticity, the anticyclonic vortex over the bank arises due to the curl of bottom stress divided by the depth. A parameter sensitivity study indicates that the depth-averaged flow is relatively insensitive to variations in the bottom drag coefficient.

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

NASA Astrophysics Data System (ADS)

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

2014-04-01

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

Metasurfaced Reverberation Chamber.

PubMed

Sun, Hengyi; Li, Zhuo; Gu, Changqing; Xu, Qian; Chen, Xinlei; Sun, Yunhe; Lu, Shengchen; Martin, Ferran

2018-01-25

The concept of metasurfaced reverberation chamber (RC) is introduced in this paper. It is shown that by coating the chamber wall with a rotating 1-bit random coding metasurface, it is possible to enlarge the test zone of the RC while maintaining the field uniformity as good as that in a traditional RC with mechanical stirrers. A 1-bit random coding diffusion metasurface is designed to obtain all-direction backscattering under normal incidence. Three specific cases are studied for comparisons, including a (traditional) mechanical stirrer RC, a mechanical stirrer RC with a fixed diffusion metasurface, and a RC with a rotating diffusion metasurface. Simulation results show that the compact rotating diffusion metasurface can act as a stirrer with good stirring efficiency. By using such rotating diffusion metasurface, the test region of the RC can be greatly extended.

Study of parameter of nonlinearity in 2-chloroethanol with 2-dimethylethanolamine/2-diethylethanolamine at different temperatures

NASA Astrophysics Data System (ADS)

Awasthi, Anjali; Awasthi, Aashees

2017-06-01

The acoustic non-linearity parameter (B/A) for binary mixtures of 2-chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals' constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A)E.

Determining the Drag Coefficient of Rotational Symmetric Objects Falling through Liquids

ERIC Educational Resources Information Center

Houari, Ahmed

2012-01-01

I will propose here a kinematic approach for measuring the drag coefficient of rotational symmetric objects falling through liquids. For this, I will show that one can obtain a measurement of the drag coefficient of a rotational symmetric object by numerically solving the equation of motion describing its fall through a known liquid contained in a…

Condition Number as a Measure of Noise Performance of Diffusion Tensor Data Acquisition Schemes with MRI

NASA Astrophysics Data System (ADS)

Skare, Stefan; Hedehus, Maj; Moseley, Michael E.; Li, Tie-Qiang

2000-12-01

Diffusion tensor mapping with MRI can noninvasively track neural connectivity and has great potential for neural scientific research and clinical applications. For each diffusion tensor imaging (DTI) data acquisition scheme, the diffusion tensor is related to the measured apparent diffusion coefficients (ADC) by a transformation matrix. With theoretical analysis we demonstrate that the noise performance of a DTI scheme is dependent on the condition number of the transformation matrix. To test the theoretical framework, we compared the noise performances of different DTI schemes using Monte-Carlo computer simulations and experimental DTI measurements. Both the simulation and the experimental results confirmed that the noise performances of different DTI schemes are significantly correlated with the condition number of the associated transformation matrices. We therefore applied numerical algorithms to optimize a DTI scheme by minimizing the condition number, hence improving the robustness to experimental noise. In the determination of anisotropic diffusion tensors with different orientations, MRI data acquisitions using a single optimum b value based on the mean diffusivity can produce ADC maps with regional differences in noise level. This will give rise to rotational variances of eigenvalues and anisotropy when diffusion tensor mapping is performed using a DTI scheme with a limited number of diffusion-weighting gradient directions. To reduce this type of artifact, a DTI scheme with not only a small condition number but also a large number of evenly distributed diffusion-weighting gradients in 3D is preferable.

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

NASA Astrophysics Data System (ADS)

Zhang, Yunxin

2009-07-01

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

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

DOE PAGES

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

2018-05-05

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

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

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

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

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

Raman bandshape analysis of the symmetric bending vibration in liquid chloroform

NASA Astrophysics Data System (ADS)

Yuan, P.; Schwartz, M.

In order to determine whether accurate rotational diffusion coefficients in liquids may be determined from the bandshapes of isotopically broadened vibrational peaks, we have investigated the isotropic and anisotropic Raman spectra of the ν 3( A1), CCl 3 symmetric bending, vibration in CHCl 3 as a function of temperature in the liquid phase. The spectral lineshapes were fitted by a model containing four Lorentzian/Gaussian summation bands with relative peak intensities equal to the relative abundances of the four isotopic combinations and frequency displacements constrained to values measured in the matrix infrared spectrum. The calculated room temperature perpendicular diffusion coefficient, D⊥ (25°C) = 8.310 10 s -1, was within the range of values reported from Raman measurements on the ν 1, symmetric carbon-hydrogen stretching, vibration, but was somewhat lower than published results from NMR relaxation time measurements, T1( 2D), on CDCl 3, and from dielectric relaxation. The activation energy, Ea( D⊥), determined from the ν 3 bandshape measurements was 30% higher than the average value from the NMR and dielectric studies. The deviation is believed to result from the sensitivity of this quantity to the fractional Lorentzian character of the fitting functions.

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

PubMed

Styszko, Katarzyna; Kupiec, Krzysztof

2016-10-01

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

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

PubMed

Lu, Yan; Li, Mingzhong

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Direct-to-diffuse UV Solar Irradiance Ratio for a UV rotating Shadowband Spectroradiometer and a UV Multi-filter Rotating Shadowband Radiometer

NASA Astrophysics Data System (ADS)

Lantz, K.; Kiedron, P.; Petropavlovskikh, I.; Michalsky, J.; Slusser, J.

2008-12-01

. Two spectroradiometers reside that measure direct and diffuse UV solar irradiance are located at the Table Mountain Test Facility, 8 km north of Boulder, CO. The UV- Rotating Shadowband Spectrograph (UV-RSS) measures diffuse and direct solar irradiance from 290 - 400 nm. The UV Multi-Filter Rotating Shadowband Radiometer (UV-MFRSR) measures diffuse and direct solar irradiance in seven 2-nm wide bands, i.e. 300, 305, 311, 317, 325, and 368 nm. The purpose of the work is to compare radiative transfer model calculations (TUV) with the results from the UV-Rotating Shadowband Spectroradiometer (UV-RSS) and the UV-MFRSR to estimate direct-to-diffuse solar irradiance ratios (DDR) that are used to evaluate the possibility of retrieving aerosol single scattering albedo (SSA) under a variety of atmospheric conditions: large and small aerosol loading, large and small surface albedo. For the radiative transfer calculations, total ozone measurements are obtained from a collocated Brewer spectrophotometer.

Mutual influence of molecular diffusion in gas and surface phases

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

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

NASA Astrophysics Data System (ADS)

Afzali, R.; Pashaee, F.

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

Translational and rotational diffusion of flexible PEG and rigid dendrimer probes in sodium caseinate dispersions and acid gels.

PubMed

Salami, Souad; Rondeau-Mouro, Corinne; Barhoum, Myriam; van Duynhoven, John; Mariette, François

2014-09-01

The dynamics of rigid dendrimer and flexible PEG probes in sodium caseinate dispersions and acid gels, including both translational diffusion and rotational diffusion, were studied by NMR. Above the onset of the close-packing limit (C ∼ 10 g/100 g H2 O), translational diffusion of the probe depended on its flexibility and on the fluctuations of the matrix chains. The PEG probe diffused more rapidly than the spherical dendrimer probe of corresponding hydrodynamic radius. The greater conformational flexibility of PEG facilitated its motion through the crowded casein matrix. Rotational diffusion was, however, substantially less hindered than the translational diffusion and depended on the local protein-probe friction which became high when the casein concentration increased. The coagulation of the matrix led to the formation of large voids, which resulted in an increase in the translational diffusion of the probes, whereas the rotational diffusion of the probes was retarded in the gel, which could be attributed to the immobilized environment surrounding the probe. Quantitative information from PFG-NMR and SEM micrographs have been combined for characterizing microstructural details in SC acid gels. © 2014 Wiley Periodicals, Inc.

Static and Dynamic Effects of Lateral Carrier Diffusion in Semiconductor Lasers

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

Diffusion and mobility of atomic particles in a liquid

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Unsaturated soil moisture drying and wetting diffusion coefficient measurements in the laboratory.

DOT National Transportation Integrated Search

2009-09-01

ABSTRACTTransient moisture flow in an unsaturated soil in response to suction changes is controlled by the unsaturated moisture diffusion coefficient. The moisture diffusion coefficient can be determined by measuring suction profiles over time. The l...

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

PubMed

Loskutov, V V; Sevriugin, V A

2013-05-01

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

Single-image diffusion coefficient measurements of proteins in free solution.

PubMed

Zareh, Shannon Kian; DeSantis, Michael C; Kessler, Jonathan M; Li, Je-Luen; Wang, Y M

2012-04-04

Diffusion coefficient measurements are important for many biological and material investigations, such as studies of particle dynamics and kinetics, and size determinations. Among current measurement methods, single particle tracking (SPT) offers the unique ability to simultaneously obtain location and diffusion information about a molecule while using only femtomoles of sample. However, the temporal resolution of SPT is limited to seconds for single-color-labeled samples. By directly imaging three-dimensional diffusing fluorescent proteins and studying the widths of their intensity profiles, we were able to determine the proteins' diffusion coefficients using single protein images of submillisecond exposure times. This simple method improves the temporal resolution of diffusion coefficient measurements to submilliseconds, and can be readily applied to a range of particle sizes in SPT investigations and applications in which diffusion coefficient measurements are needed, such as reaction kinetics and particle size determinations. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Observations of the J = 10 manifold of the pure rotational band of phosphine on Saturn

NASA Technical Reports Server (NTRS)

Haas, M. R.; Erickson, E. F.; Goorvitch, D.; Mckibbin, D. D.; Rank, D. M.

1986-01-01

Saturn was observed in the vicinity of the J = 10 manifold of the pure rotational band of phosphine on 1984 July 10 and 12 from NASA's Kuiper Airborne Observatory with the facility far-infrared cooled grating spectrometer. On each night observations of the full disk plus rings were made at 4 to 6 discrete wavelengths which selectively sampled the manifold and the adjacent continuum. The previously reported detection of this manifold is confirmed. After subtraction of the flux due to the rings, the data are compared with disk-averaged models of Saturn. It is found that PH3 must be strongly depleted above the thermal inversion (approx. 70 mbar). The best fitting models consistent with other observational constaints indicate that PH3 is significantly depleted at even deeper atmospheric levels ( or = 500 mbar), implying an eddy diffusion coefficient for Saturn of 10 to the 4 cm sq/sec.

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.

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave Particle Interactions

NASA Technical Reports Server (NTRS)

Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.

2016-01-01

Electron pitch angle (D (alpha)) and momentum (D(pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies 10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = +/-1, +/-2,...+/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D alpha and Dpp coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The Dpp diffusion coefficient for ECH waves is one to two orders smaller than D alpha coefficients. For chorus waves, Dpp coefficients are about an order of magnitude smaller than D alpha coefficients for the case n does not = 0. In case of Landau resonance, the values of Dpp coefficient are generally larger than the values of D alpha coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10 deg and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies (is) greater than1 keV, and for whistler mode chorus waves, structures appear for energies greater than 2 keV at L = 4.6 and above 200 eV for L = 6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave-Particle Interactions

NASA Technical Reports Server (NTRS)

Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.

2016-01-01

Electron pitch angle (D(sub (alpha alpha))) and momentum (D(sub pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L=4.6 and 6.8 for electron energies less than or equal to 10 keV. Landau (n=0) resonance and cyclotron harmonic resonances n= +/- 1, +/-2, ... +/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n=+1 and n=+2. A major contribution to momentum diffusion coefficients appears from n=+2. However, the banded structures in D(sub alpha alpha) and D(sub pp) coefficients appear only in the profile of diffusion coefficients for n=+2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D(sub pp) diffusion coefficient for ECH waves is one to two orders smaller than D(sub alpha alpha) coefficients. For chorus waves, D(sub pp) coefficients are about an order of magnitude smaller than D(sub alpha alpha) coefficients for the case n does not equal 0. In case of Landau resonance, the values of D(sub pp) coefficient are generally larger than the values of D(sub alpha alpha) coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n= +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10 deg and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies 1 greater than or equal to keV, and for whistler mode chorus waves, structures appear for energies greater than 2 keV at L=4.6 and above 200 eV for L=6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.

Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

PubMed

Bartelt-Hunt, Shannon L; Smith, James A

2002-06-01

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

The rotation of discs around neutron stars: dependence on the Hall diffusion

NASA Astrophysics Data System (ADS)

Faghei, Kazem; Salehi, Fatemeh

2018-01-01

In this paper, we study the dynamics of a geometrically thin, steady and axisymmetric accretion disc surrounding a rotating and magnetized star. The magnetic field lines of star penetrate inside the accretion disc and are twisted due to the differential rotation between the magnetized star and the disc. We apply the Hall diffusion effect in the accreting plasma, because of the Hall diffusion plays an important role in both fully ionized plasma and weakly ionized medium. In the current research, we show that the Hall diffusion is also an important mechanism in accreting plasma around neutron stars. For the typical system parameter values associated with the accreting X-ray binary pulsar, the angular velocity of the inner regions of disc departs outstandingly from Keplerian angular velocity, due to coupling between the magnetic field of neutron star and the rotating plasma of disc. We found that the Hall diffusion is very important in inner disc and increases the coupling between the magnetic field of neutron star and accreting plasma. On the other word, the rotational velocity of inner disc significantly decreases in the presence of the Hall diffusion. Moreover, the solutions imply that the fastness parameter decreases and the angular velocity transition zone becomes broad for the accreting plasma including the Hall diffusion.

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.

Determination of the diffusion coefficient of hydrogen ion in hydrogels.

PubMed

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

2017-05-17

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

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

PubMed

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

2016-07-15

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

The Effect of Rotation on Oscillatory Double-diffusive Convection (Semiconvection)

NASA Astrophysics Data System (ADS)

Moll, Ryan; Garaud, Pascale

2017-01-01

Oscillatory double-diffusive convection (ODDC, more traditionally called semiconvection) is a form of linear double-diffusive instability that occurs in fluids that are unstably stratified in temperature (Schwarzschild unstable), but stably stratified in chemical composition (Ledoux stable). This scenario is thought to be quite common in the interiors of stars and giant planets, and understanding the transport of heat and chemical species by ODDC is of great importance to stellar and planetary evolution models. Fluids unstable to ODDC have a tendency to form convective thermocompositional layers that significantly enhance the fluxes of temperature and chemical composition compared with microscopic diffusion. Although a number of recent studies have focused on studying properties of both layered and nonlayered ODDC, few have addressed how additional physical processes such as global rotation affect its dynamics. In this work, we study first how rotation affects the linear stability properties of rotating ODDC. Using direct numerical simulations, we then analyze the effect of rotation on properties of layered and nonlayered ODDC, and we study how the angle of the rotation axis with respect to the direction of gravity affects layering. We find that rotating systems can be broadly grouped into two categories based on the strength of rotation. The qualitative behavior in the more weakly rotating group is similar to nonrotating ODDC, but strongly rotating systems become dominated by vortices that are invariant in the direction of the rotation vector and strongly influence transport. We find that whenever layers form, rotation always acts to reduce thermal and compositional transport.

Method of producing microporous joints in metal bodies

DOEpatents

Danko, Joseph C.

1982-01-01

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

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

DOE PAGES

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

2015-02-17

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

Non-local transport in turbulent MHD convection

NASA Technical Reports Server (NTRS)

Miesch, Mark; Brandenburg, Axel; Zweibel, Ellen; Toomre, Juri

1995-01-01

The nonlocal non-diffusive transport of passive scalars in turbulent magnetohydrodynamic (MHD) convection is investigated using transilient matrices. These matrices describe the probability that a tracer particle beginning at one position in a flow will be advected to another position after some time. A method for the calculation of these matrices from simulation data which involves following the trajectories of passive tracer particles and calculating their transport statistics, is presented. The method is applied to study the transport in several simulations of turbulent, rotating, three dimensional compressible, penetrative MDH convection. Transport coefficients and other diagnostics are used to quantify the transport, which is found to resemble advection more closely than diffusion. Some of the results are found to have direct relevance to other physical problems, such as the light element depletion in sun-type stars. The large kurtosis found for downward moving particles at the base of the convection zone implies several extreme events.

Gas-film coefficients for streams

USGS Publications Warehouse

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

1983-01-01

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

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

PubMed Central

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

2017-01-01

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

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

PubMed Central

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

2018-01-01

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

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

PubMed

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

2018-01-23

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

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

PubMed

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

2007-04-02

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

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

PubMed

Jiránek, M; Kotrbatá, M

2011-05-01

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

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

PubMed

Karlsson, David; Zacchi, Guido; Axelsson, Anders

2002-01-01

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

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

PubMed

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

2012-05-01

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

Experimental investigation and performance analysis of six low flow coefficient centrifugal compressor stages

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

Paroubek, J.; Cyrus, V.; Kyncl, J.

1995-10-01

Some results of a research and development program for centrifugal compressors are presented. Six-stage configurations with low flow coefficient were tested. The stages had channel width parameter b{sub 2}/D{sub 2} = 0.01 and 0.03. For each value of the width parameter, three different impellers with inlet hub to outlet diameter ratio d{sub 0}/D{sub 2} = 0.3, 0.4, and 0.5 were designed. Test rig, instrumentation, and data analysis are described. Special attention was devoted to probe calibrations and to evaluation of the leakage, bearing, and disk friction losses. Aerodynamic performance of all tested stages is presented. Slip factors of impellers obtainedmore » experimentally and theoretically are compared. Losses in both vaneless diffuser and return channel with deswirl vanes are discussed. Rotating stall was also investigated. Criteria for stall limit were tested.« less

Evidence for a jacketed nematic polymer

NASA Astrophysics Data System (ADS)

Hardouin, F.; Mery, S.; Achard, M. F.; Noirez, L.; Keller, P.

1991-05-01

The evidence for a “jacketed” structure at the scale of the chain dimensions in the nematic phase of a “side-on fixed” liquid crystal polysiloxane is reported by using small angle neutron scattering. We relate this anisotropy of chain conformation to the first measurements of the rotational viscosity coefficient in this new type of liquid crystal side-chain polymer. Par des mesures de diffusion des neutrons aux petits angles nous montrons l'existence, pour un polysiloxane “ en haltère ”, d'une structure “ chemisée ” à l'échelle de l'organisation global d'une chaîne en phase nématique. On constate que cette anisotropie de forme du polymère a des conséquences sur l'évolution du coefficient de viscosité de torsion mesuré pour la première fois dans ce nouveau type de polymère à chaînes latérales.

Transient dichroism in photoreceptor membranes indicates that stable oligomers of rhodopsin do not form during excitation.

PubMed Central

Downer, N W; Cone, R A

1985-01-01

If a photoexcited rhodopsin molecule initiates the formation of rhodopsin oligomers during the process of visual excitation, the rate of rotational diffusion of the rhodopsin molecules involved should change markedly. Using microsecond-flash photometry, we have observed the rotational diffusion of rhodopsin throughout the time period of visual excitation and found that no detectable change occurs in its rotational diffusion rate. Partial chemical cross-linking of the retina yields oligomers of rhodopsin and causes a significant decrease in the rotational diffusion rate of rhodopsin even when as little as 20% of rhodopsin is dimeric. Moreover, the pattern of oligomers formed by cross-linking, taken together with the magnitude of decreases in rotational diffusion rate accompanying the cross-linking reaction, suggests that rhodopsin is a monomer in the dark-adapted state. The experiments reported here show that photoexcited rhodopsin molecules do not irreversibly associate with unbleached neighbors during the time course of the receptor response. Hence, it is not likely that stable oligomers of rhodopsin trigger the excitation of the photoreceptor cell. Images FIGURE 1 PMID:3919778

Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

NASA Astrophysics Data System (ADS)

Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens-Uwe

2018-01-01

Rotational constants, Watson's S centrifugal distortion coefficients, and internal rotation parameters of the two most stable conformers of methyl methacrylate were retrieved from the microwave spectrum. Splittings of rotational energy levels were caused by two non equivalent methyl tops. Constraining the centrifugal distortion coefficients and internal rotation parameters to the values of the main isotopologues, the rotational constants of all single substituted 13C and 18O isotopologues were determined. From these rotational constants the substitution structures and semi-empirical zero point structures of both conformers were precisely determined.

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

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Thermodynamic properties and diffusion of water + methane binary mixtures

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

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

2014-03-14

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

Determination of Diffusion Coefficients in Cement-Based Materials: An Inverse Problem for the Nernst-Planck and Poisson Models

NASA Astrophysics Data System (ADS)

Szyszkiewicz-Warzecha, Krzysztof; Jasielec, Jerzy J.; Fausek, Janusz; Filipek, Robert

2016-08-01

Transport properties of ions have significant impact on the possibility of rebars corrosion thus the knowledge of a diffusion coefficient is important for reinforced concrete durability. Numerous tests for the determination of diffusion coefficients have been proposed but analysis of some of these tests show that they are too simplistic or even not valid. Hence, more rigorous models to calculate the coefficients should be employed. Here we propose the Nernst-Planck and Poisson equations, which take into account the concentration and electric potential field. Based on this model a special inverse method is presented for determination of a chloride diffusion coefficient. It requires the measurement of concentration profiles or flux on the boundary and solution of the NPP model to define the goal function. Finding the global minimum is equivalent to the determination of diffusion coefficients. Typical examples of the application of the presented method are given.

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

PubMed

Pendleton, Phillip; Wu, Sophie Hua

2003-10-15

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

A feasibility study for measuring stratospheric turbulence using metrac positioning system

NASA Technical Reports Server (NTRS)

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

1975-01-01

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

Effective Stochastic Model for Reactive Transport

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Wind-tunnel test of an articulated helicopter rotor model with several tip shapes

NASA Technical Reports Server (NTRS)

Berry, J. D.; Mineck, R. E.

1980-01-01

Six interchangeable tip shapes were tested: a square (baseline) tip, an ogee tip, a subwing tip, a swept tip, a winglet tip, and a short ogee tip. In hover at the lower rotational speeds the swept, ogee, and short ogee tips had about the same torque coefficient, and the subwing and winglet tips had a larger torque coefficient than the baseline square tip blades. The ogee and swept tip blades required less torque coefficient at lower rotational speeds and roughly equivalent torque coefficient at higher rotational speeds compared with the baseline square tip blades in forward flight. The short ogee tip required higher torque coefficient at higher lift coefficients than the baseline square tip blade in the forward flight test condition.

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

PubMed

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

2017-02-01

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

Protein diffusiophoresis and salt osmotic diffusion in aqueous solutions.

PubMed

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

2012-10-25

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

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

PubMed Central

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

2013-01-01

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

Dissipative slip flow along heat and mass transfer over a vertically rotating cone by way of chemical reaction with Dufour and Soret effects

NASA Astrophysics Data System (ADS)

Bilal, S.; Rehman, Khalil Ur; Jamil, Hamayun; Malik, M. Y.; Salahuddin, T.

2016-12-01

An attempt has been constructed in the communication to envision heat and mass transfer characteristics of viscous fluid over a vertically rotating cone. Thermal transport in the fluid flow is anticipated in the presence of viscous dissipation. Whereas, concentration of fluid particles is contemplated by incorporating the diffusion-thermo (Dufour) and thermo-diffusion (Soret) effects. The governing equations for concerning problem is first modelled and then nondimensionalized by implementing compatible transformations. The utilization of these transformations yields ordinary differential system which is computed analytically through homotopic procedure. Impact of velocity, temperature and concentration profiles are presented through fascinating graphics. The influence of various pertinent parameters on skin friction coefficient, Nusselt number and Sherwood number are interpreted through graphical and tabular display. After comprehensive examination of analysis, it is concluded that temperature of fluid deescalates for growing values of Soret parameter whereas it shows inciting attitude towards Dufour parameter and similar agreement is observed for the behavior of concentration profile with respect to these parameters. Furthermore, the affirmation of present work is established by developing comparison with previously published literature. An excellent agreement is found which shows the credibility and assurance of present analysis.

Mode-coupling theory for active Brownian particles

NASA Astrophysics Data System (ADS)

Liluashvili, Alexander; Ónody, Jonathan; Voigtmann, Thomas

2017-12-01

We present a mode-coupling theory (MCT) for the slow dynamics of two-dimensional spherical active Brownian particles (ABPs). The ABPs are characterized by a self-propulsion velocity v0 and by their translational and rotational diffusion coefficients Dt and Dr, respectively. Based on the integration-through-transients formalism, the theory requires as input only the equilibrium static structure factors of the passive system (where v0=0 ). It predicts a nontrivial idealized-glass-transition diagram in the three-dimensional parameter space of density, self-propulsion velocity, and rotational diffusivity that arise because at high densities, the persistence length of active swimming ℓp=v0/Dr interferes with the interaction length ℓc set by the caging of particles. While the low-density dynamics of ABPs is characterized by a single Péclet number Pe=v02/DrDt , close to the glass transition the dynamics is found to depend on Pe and ℓp separately. At fixed density, increasing the self-propulsion velocity causes structural relaxation to speed up, while decreasing the persistence length slows down the relaxation. The active-MCT glass is a nonergodic state that is qualitatively different from the passive glass. In it, correlations of initial density fluctuations never fully decay, but also an infinite memory of initial orientational fluctuations is retained in the positions.

A data-drive analysis for heavy quark diffusion coefficient

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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

NASA Technical Reports Server (NTRS)

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

1972-01-01

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

High-temperature dynamic behavior in bulk liquid water: A molecular dynamics simulation study using the OPC and TIP4P-Ew potentials

NASA Astrophysics Data System (ADS)

Gabrieli, Andrea; Sant, Marco; Izadi, Saeed; Shabane, Parviz Seifpanahi; Onufriev, Alexey V.; Suffritti, Giuseppe B.

2018-02-01

Classical molecular dynamics simulations were performed to study the high-temperature (above 300 K) dynamic behavior of bulk water, specifically the behavior of the diffusion coefficient, hydrogen bond, and nearest-neighbor lifetimes. Two water potentials were compared: the recently proposed "globally optimal" point charge (OPC) model and the well-known TIP4P-Ew model. By considering the Arrhenius plots of the computed inverse diffusion coefficient and rotational relaxation constants, a crossover from Vogel-Fulcher-Tammann behavior to a linear trend with increasing temperature was detected at T* ≈ 309 and T* ≈ 285 K for the OPC and TIP4P-Ew models, respectively. Experimentally, the crossover point was previously observed at T* ± 315-5 K. We also verified that for the coefficient of thermal expansion α P ( T, P), the isobaric α P ( T) curves cross at about the same T* as in the experiment. The lifetimes of water hydrogen bonds and of the nearest neighbors were evaluated and were found to cross near T*, where the lifetimes are about 1 ps. For T < T*, hydrogen bonds persist longer than nearest neighbors, suggesting that the hydrogen bonding network dominates the water structure at T < T*, whereas for T > T*, water behaves more like a simple liquid. The fact that T* falls within the biologically relevant temperature range is a strong motivation for further analysis of the phenomenon and its possible consequences for biomolecular systems.

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

PubMed

Hibi, Yoshihiko; Kashihara, Ayumi

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

Hibi, Yoshihiko; Kashihara, Ayumi

2018-03-01

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

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

PubMed

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

2012-07-25

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

Asymmetric rotor-like probes to polarized fluorescence study of the macroscopically oriented uniaxial media: Model parameters recognition

NASA Astrophysics Data System (ADS)

Buczkowski, M.; Fisz, J. J.

2008-07-01

In this paper the possibility of the numerical data modelling in the case of angle- and time-resolved fluorescence spectroscopy is investigated. The asymmetric fluorescence probes are assumed to undergo the restricted rotational diffusion in a hosting medium. This process is described quantitatively by the diffusion tensor and the aligning potential. The evolution of the system is expressed in terms of the Smoluchowski equation with an appropriate time-developing operator. A matrix representation of this operator is calculated, then symmetrized and diagonalized. The resulting propagator is used to generate the synthetic noisy data set that imitates results of experimental measurements. The data set serves as a groundwork to the χ2 optimization, performed by the genetic algorithm followed by the gradient search, in order to recover model parameters, which are diagonal elements of the diffusion tensor, aligning potential expansion coefficients and directions of the electronic dipole moments. This whole procedure properly identifies model parameters, showing that the outlined formalism should be taken in the account in the case of analysing real experimental data.

Fluorescence Dynamics of a FRET Probe Designed for Crowding Studies.

PubMed

Currie, Megan; Leopold, Hannah; Schwarz, Jacob; Boersma, Arnold J; Sheets, Erin D; Heikal, Ahmed A

2017-06-15

Living cells are crowded with macromolecules and organelles. As a result, there is an urgent need for molecular sensors for quantitative, site-specific assessment of the macromolecular crowding effects on a myriad of biochemical processes toward quantitative cell biology and biophysics. Here we investigate the excited-state dynamics and translational diffusion of a novel FRET sensor (mCerulean-linker-mCitrine) in a buffer (PBS, pH 7.4) at room temperature. Complementary experiments were carried out on free CFP, YFP, and the cleaved FRET probe as controls. The wavelength-dependent fluorescence lifetime measurements of the donor and acceptor in the FRET probe, using the time-correlated single-photon counting technique, indicate an energy transfer efficiency of 6.8 ± 0.9% in PBS, with distinct excited-state dynamics from the recombinant CFP and YFP. The estimated mCerulean-mCitrine distance in this FRET probe is 7.7 ± 0.2 nm. The energy transfer efficiency increases (11.5 ± 0.9%) as the concentration of Ficoll-70 increases over the range of 0-300 g/L with an estimated mCerulean-mCitrine distance of 6.1 ± 0.2 nm. Complementary time-resolved anisotropy measurements suggest that the rotational diffusion of hetero-FRET in PBS is sensitive to the energy transfer from the donor to the acceptor. The results also suggest that the linker, -(GSG) 6 A(EAAAK) 6 A(GSG) 6 A(EAAAK) 6 A(GSG) 6 -, is rather flexible, and the observed rotational dynamics is likely to be due to a segmental mobility of the FRET pairs rather than an overall tumbling motion of a rigid probe. Comparative studies on a new construct of a FRET probe with a shorter, more flexible linker, mCerulean-(GSG) 18 -mCitrine, reveal enhanced energy transfer efficiency. On the millisecond time scale, fluorescence fluctuation analyses of the acceptor (excited at 488 nm) provide a means to examine the translational diffusion coefficient of the FRET probe. The results also suggest that the linker is flexible in this FRET probe, and the observed diffusion coefficient is faster than predicted as compared to the cleaved FRET probe. Our results serve as a point of reference for this FRET probe in a buffer toward its full potential as a sensor for macromolecular crowding in living cells and tissues.

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

PubMed

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

2016-09-06

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

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.

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

PubMed

Petrowsky, Matt; Frech, Roger

2010-07-08

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

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

PubMed

Wu, Wen; Wu, Zhouhu; Song, Zhiwen

2017-07-01

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

Rotation driven translational diffusion of polyatomic ions in water: A novel mechanism for breakdown of Stokes-Einstein relation

NASA Astrophysics Data System (ADS)

Banerjee, Puja; Yashonath, Subramanian; Bagchi, Biman

2017-04-01

While most of the existing theoretical and simulation studies have focused on simple, spherical, halide and alkali ions, many chemically, biologically, and industrially relevant electrolytes involve complex non-spherical polyatomic ions like nitrate, chlorate, and sulfate to name only a few. Interestingly, some polyatomic ions in spite of being larger in size show anomalously high diffusivity and therefore cause a breakdown of the venerable Stokes-Einstein (S-E) relation between the size and diffusivity. Here we report a detailed analysis of the dynamics of anions in aqueous potassium nitrate (KNO3) and aqueous potassium acetate (CH3COOK) solutions. The two ions, nitrate (-NO3) and acetate (CH3-CO2 ), with their similar size show a large difference in diffusivity values. We present evidence that the translational motion of these polyatomic ions is coupled to the rotational motion of the ion. We show that unlike the acetate ion, nitrate ion with a symmetric charge distribution among all periphery oxygen atoms shows a faster rotational motion with large amplitude rotational jumps which enhances its translational motion due to translational-rotational coupling. By creating a family of modified-charge model systems, we have analysed the rotational motion of asymmetric polyatomic ions and the contribution of it to the translational motion. These model systems help clarifying and establishing the relative contribution of rotational motion in enhancing the diffusivity of the nitrate ion over the value predicted by the S-E relation and also over the other polyatomic ions having asymmetric charge distribution like the acetate ion. In the latter case, reduced rotational motion results in lower diffusivity values than those with symmetric charge distribution. We propose translational-rotational coupling as a general mechanism of the breakdown of the S-E relation in the case of polyatomic ions.

Rotation driven translational diffusion of polyatomic ions in water: A novel mechanism for breakdown of Stokes-Einstein relation.

PubMed

Banerjee, Puja; Yashonath, Subramanian; Bagchi, Biman

2017-04-28

While most of the existing theoretical and simulation studies have focused on simple, spherical, halide and alkali ions, many chemically, biologically, and industrially relevant electrolytes involve complex non-spherical polyatomic ions like nitrate, chlorate, and sulfate to name only a few. Interestingly, some polyatomic ions in spite of being larger in size show anomalously high diffusivity and therefore cause a breakdown of the venerable Stokes-Einstein (S-E) relation between the size and diffusivity. Here we report a detailed analysis of the dynamics of anions in aqueous potassium nitrate (KNO 3 ) and aqueous potassium acetate (CH 3 COOK) solutions. The two ions, nitrate (NO3-) and acetate (CH 3 CO2-), with their similar size show a large difference in diffusivity values. We present evidence that the translational motion of these polyatomic ions is coupled to the rotational motion of the ion. We show that unlike the acetate ion, nitrate ion with a symmetric charge distribution among all periphery oxygen atoms shows a faster rotational motion with large amplitude rotational jumps which enhances its translational motion due to translational-rotational coupling. By creating a family of modified-charge model systems, we have analysed the rotational motion of asymmetric polyatomic ions and the contribution of it to the translational motion. These model systems help clarifying and establishing the relative contribution of rotational motion in enhancing the diffusivity of the nitrate ion over the value predicted by the S-E relation and also over the other polyatomic ions having asymmetric charge distribution like the acetate ion. In the latter case, reduced rotational motion results in lower diffusivity values than those with symmetric charge distribution. We propose translational-rotational coupling as a general mechanism of the breakdown of the S-E relation in the case of polyatomic ions.

Diffusion in different models of active Brownian motion

NASA Astrophysics Data System (ADS)

Lindner, B.; Nicola, E. M.

2008-04-01

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

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

EPA Science Inventory

Abstract

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

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

PubMed

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

2014-11-01

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

Mass Transfer and Rheology of Fiber Suspensions

NASA Astrophysics Data System (ADS)

Wang, Jianghui

Rheological and mass transfer properties of non-Brownian fiber suspensions are affected by fiber characteristics, fiber interactions, and processing conditions. In this thesis we develop several simulation methods to study the dynamics of single fibers in simple shear flow, as well as the rheology and mass transfer of fiber suspensions. Isolated, rigid, neutrally-buoyant, non-Brownian, slightly curved, nonchiral fibers in simple shear flow of an incompressible Newtonian fluid at low Reynolds number can drift steadily in the gradient direction without external forces or torques. The average drift velocity and direction depend on the fiber aspect ratio, curvature and initial orientation. The drift results from the coupling of rotational and translational dynamics, and the combined effects of flipping, scooping, and spinning motions of the fiber. Irreversible fiber collisions in the suspensions cause shear-induced diffusion. The shear-induced self-diffusivity of dilute suspensions of fibers increases with increasing concentration and increasing static friction between contacts. The diffusivities in both the gradient and vorticity directions are larger for suspensions of curved fibers than for suspensions of straight fibers. For suspensions of curved fibers, significant enhancements in the diffusivity in the gradient direction are attributed to fiber drift in the gradient direction. The shear-induced self-diffusivity of concentrated suspensions of fibers increases with increasing concentration before fiber networks or flocs are formed, after which the diffusivity decreases with increasing concentration. The diffusivity increases with increasing fiber equilibrium bending angle, effective stiffness, coefficient of static friction, and rate of collisions. The specific viscosity of fiber suspensions increases with increasing fiber curvature, friction coefficient between mechanical contacts, and solids concentration. The specific viscosity increases linearly with concentration in the dilute regime, and increases with the cube of the concentration in the semi-dilute regime. Concentrated fiber suspensions are highly viscous, shear thinning, and exhibit significant yield stresses and normal stress differences. Yield stresses scale with volume concentration and fiber aspect ratio in the same way as that observed in experiments. The first normal stress difference increases linearly with shear rate. The shear-induced diffusivity increases linearly with the derivative of the particle contribution to stress for dilute suspensions with respective to concentration. This correlation between rheology and shear-induced diffusion makes it possible to predict diffusivity from easily measured rheological properties.

Mass transport in polyelectrolyte solutions

NASA Astrophysics Data System (ADS)

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

1999-02-01

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

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

PubMed

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

2015-12-30

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

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

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

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

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

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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

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

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

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

Diffusion and plasticity at high temperature

NASA Astrophysics Data System (ADS)

Philibert, J.

1991-06-01

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

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

PubMed

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

2016-10-06

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

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

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

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

2016-04-15

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

Thermodynamic scaling of dynamic properties of liquid crystals: Verifying the scaling parameters using a molecular model

NASA Astrophysics Data System (ADS)

Satoh, Katsuhiko

2013-08-01

The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV^{γ _τ }, where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γτ was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.

Molecular motions of [Beta]-carotene and a carotenoporphyrin dyad in solution. A carbon-13 NMR spin-lattice relaxation time study

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

Li, S.; Swindle, S.L.; Smith, S.K.

1995-03-09

Analysis of [sup 13]C NMR spin-lattice relaxation times (T[sub 1]) yields information concerning both overall tumbling of molecules in solution and internal rotations about single bonds. Relaxation time and nuclear Overhauser effect data have been obtained for [Beta]-carotene and two related molecules, squalane and squalene, for zinc meso-tetraphenylporphyrin, and for a dyad consisting of a porphyrin covalently linked to a carotenoid polyene through a trimethylene bridge. Squalane and squalene, which lack conjugated double bonds, behave essentially as limp string, with internal rotations at least as rapid as overall isotropic tumbling motions. In contrast, [Beta]-carotene reorients as a rigid rod, withmore » internal motions which are too slow to affect relaxation times. Modeling it as an anisotropic rotor yields a rotational diffusion coefficient for motion about the major axis which is 14 times larger than that for rotation about axes perpendicular to that axis. The porphyrin reorients more nearly isotropically and features internal librational motions about the single bonds to the phenyl groups. The relaxation time data for the carotenoporphyrin are consistent with internal motions similar to those of a medieval military flail. 31 refs., 3 figs., 5 tabs.« 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.

Self diffusion of interacting membrane proteins.

PubMed Central

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

1989-01-01

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

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

PubMed

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

2013-10-01

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

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

PubMed

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

2017-06-21

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

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Chromatographic determination of the diffusion coefficients of light hydrocarbons in polymers

NASA Astrophysics Data System (ADS)

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

2017-01-01

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

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

PubMed

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

2007-08-15

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

Effect of rotational diffusion in an orientational potential well on the point spread function of electric dipole emitters.

PubMed

Stallinga, Sjoerd

2015-02-01

A study is presented of the point spread function (PSF) of electric dipole emitters that go through a series of absorption-emission cycles while the dipole orientation is changing due to rotational diffusion within the constraint of an orientational potential well. An analytical expression for the PSF is derived valid for arbitrary orientational potential wells in the limit of image acquisition times much larger than the rotational relaxation time. This framework is used to study the effects of the direction of incidence, polarization, and degree of coherence of the illumination. In the limit of fast rotational diffusion on the scale of the fluorescence lifetime the illumination influences only the PSF height, not its shape. In the limit of slow rotational diffusion on the scale of the fluorescence lifetime there is a significant effect on the PSF shape as well, provided the illumination is (partially) coherent. For oblique incidence, illumination asymmetries can arise in the PSF that give rise to position offsets in localization based on Gaussian spot fitting. These asymmetries persist in the limit of free diffusion in a zero orientational potential well.

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

NASA Astrophysics Data System (ADS)

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

1989-09-01

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

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

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

Liu, Fei; Kolesov, Grigory; Parkinson, Bruce A.

2014-09-26

A simple and straightforward method for measuring diffusion coefficients using interdigitated array (IDA) electrodes is reported. The method does not require that the exact electrode area be known but depends only the size of the gap between the IDA electrode pairs. Electroactive molecules produced at the generator electrode of the IDA by a voltage step or scan can diffuse to the collector electrode and the time delay before the current for the reverse electrochemical reaction is detected at the collector is used to calculate the diffusion coefficient. The measurement of the diffusion rate of Ru(NH3)6+2 in aqueous solution has beenmore » used as an example measuring diffusion coefficients using this method. Additionally, a digital simulation of the electrochemical response of the IDA electrodes was used to simulate the entire current/voltage/time behavior of the system and verify the experimentally measured diffusion coefficients. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Serial diffusion-weighted imaging in subacute sclerosing panencephalitis.

PubMed

Kanemura, Hideaki; Aihara, Masao

2008-06-01

Subacute sclerosing panencephalitis may be associated with clinical features of frontal lobe dysfunction. We previously reported that frontal lobe volume falls significantly as clinical stage progresses, using three-dimensional magnetic resonance imaging-based brain volumetry. The hypothesis that frontal volume increases correlate with clinical improvement, however, was not tested in our previous study. Therefore, we reevaluated our patient with subacute sclerosing panencephalitis, to determine whether apparent diffusion coefficient maps can characterize the clinical course of subacute sclerosing panencephalitis. We studied an 8-year-old boy with subacute sclerosing panencephalitis, using serial diffusion-weighted imaging magnetic resonance imaging, and measured the regional apparent diffusion coefficient. The regional apparent diffusion coefficient of the frontal lobe decreased significantly with clinical progression, whereas it increased to within normal range during clinical improvements. The apparent diffusion coefficient of the other regions did not change. These results suggest that the clinical signs of patients with subacute sclerosing panencephalitis are attributable to frontal lobe dysfunction, and that apparent diffusion coefficient measurements may be useful in predicting the clinical course of subacute sclerosing panencephalitis.

Quantitative differentiation of breast lesions at 3T diffusion-weighted imaging (DWI) using the ratio of distributed diffusion coefficient (DDC).

PubMed

Ertas, Gokhan; Onaygil, Can; Akin, Yasin; Kaya, Handan; Aribal, Erkin

2016-12-01

To investigate the accuracy of diffusion coefficients and diffusion coefficient ratios of breast lesions and of glandular breast tissue from mono- and stretched-exponential models for quantitative diagnosis in diffusion-weighted magnetic resonance imaging (MRI). We analyzed pathologically confirmed 170 lesions (85 benign and 85 malignant) imaged using a 3.0T MR scanner. Small regions of interest (ROIs) focusing on the highest signal intensity for lesions and also for glandular tissue of contralateral breast were obtained. Apparent diffusion coefficient (ADC) and distributed diffusion coefficient (DDC) were estimated by performing nonlinear fittings using mono- and stretched-exponential models, respectively. Coefficient ratios were calculated by dividing the lesion coefficient by the glandular tissue coefficient. A stretched exponential model provides significantly better fits then the monoexponential model (P < 0.001): 65% of the better fits for glandular tissue and 71% of the better fits for lesion. High correlation was found in diffusion coefficients (0.99-0.81 and coefficient ratios (0.94) between the models. The highest diagnostic accuracy was found by the DDC ratio (area under the curve [AUC] = 0.93) when compared with lesion DDC, ADC ratio, and lesion ADC (AUC = 0.91, 0.90, 0.90) but with no statistically significant difference (P > 0.05). At optimal thresholds, the DDC ratio achieves 93% sensitivity, 80% specificity, and 87% overall diagnostic accuracy, while ADC ratio leads to 89% sensitivity, 78% specificity, and 83% overall diagnostic accuracy. The stretched exponential model fits better with signal intensity measurements from both lesion and glandular tissue ROIs. Although the DDC ratio estimated by using the model shows a higher diagnostic accuracy than the ADC ratio, lesion DDC, and ADC, it is not statistically significant. J. Magn. Reson. Imaging 2016;44:1633-1641. © 2016 International Society for Magnetic Resonance in Medicine.

Diffusion coefficients of nitric oxide in water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Pokharel, Sunil; Pantha, Nurapati; Adhikari, N. P.

2016-09-01

Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute-solute, solute-solvent and solvent-solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample. The self-diffusion coefficient of the solvent is calculated by using mean square displacement (MSD) where as that for solute (NO) is calculated by using MSD and velocity auto-correlation function (VACF). The results are then compared with the available experimental values. The results from the present work for water come in good agreement, very precise at low temperatures, with the experimental values. The diffusion coefficients of NO, on the other hands, agree well with the available theoretical studies, and also with experiment at low temperatures (up to 310 K). The results at the higher temperatures (up to 333 K), however, deviate significantly with the experimental observations. Also, the mutual diffusion coefficients of NO in water have been calculated by using Darken’s relation. The temperature dependence of the calculated diffusion coefficients follow the Arrhenius behavior.

The Gini coefficient: a methodological pilot study to assess fetal brain development employing postmortem diffusion MRI.

PubMed

Viehweger, Adrian; Riffert, Till; Dhital, Bibek; Knösche, Thomas R; Anwander, Alfred; Stepan, Holger; Sorge, Ina; Hirsch, Wolfgang

2014-10-01

Diffusion-weighted imaging (DWI) is important in the assessment of fetal brain development. However, it is clinically challenging and time-consuming to prepare neuromorphological examinations to assess real brain age and to detect abnormalities. To demonstrate that the Gini coefficient can be a simple, intuitive parameter for modelling fetal brain development. Postmortem fetal specimens(n = 28) were evaluated by diffusion-weighted imaging (DWI) on a 3-T MRI scanner using 60 directions, 0.7-mm isotropic voxels and b-values of 0, 150, 1,600 s/mm(2). Constrained spherical deconvolution (CSD) was used as the local diffusion model. Fractional anisotropy (FA), apparent diffusion coefficient (ADC) and complexity (CX) maps were generated. CX was defined as a novel diffusion metric. On the basis of those three parameters, the Gini coefficient was calculated. Study of fetal brain development in postmortem specimens was feasible using DWI. The Gini coefficient could be calculated for the combination of the three diffusion parameters. This multidimensional Gini coefficient correlated well with age (Adjusted R(2) = 0.59) between the ages of 17 and 26 gestational weeks. We propose a new method that uses an economics concept, the Gini coefficient, to describe the whole brain with one simple and intuitive measure, which can be used to assess the brain's developmental state.

Effective diffusion coefficients of DNAPL waste components in saturated low permeability soil materials

NASA Astrophysics Data System (ADS)

Ayral-Cinar, Derya; Demond, Avery H.

2017-12-01

Diffusion is regarded as the dominant transport mechanism into and out of low permeable subsurface lenses and layers in the subsurface. But, some reports of mass storage in such zones are higher than what might be attributable to diffusion, based on estimated diffusion coefficients. Despite the importance of diffusion to efforts to estimate the quantity of residual contamination in the subsurface, relatively few studies present measured diffusion coefficients of organic solutes in saturated low permeability soils. This study reports the diffusion coefficients of a trichloroethylene (TCE), and an anionic surfactant, Aerosol OT (AOT), in water-saturated silt and a silt-montmorillonite (25:75) mixture, obtained using steady-state experiments. The relative diffusivity ranged from 0.11 to 0.17 for all three compounds for the silt and the silt-clay mixture that was allowed to expand. In the case in which the swelling was constrained, the relative diffusivity was about 0.07. In addition, the relative diffusivity of 13C-labeled TCE through a water saturated silt-clay mixture that had contacted a field dense non-aqueous phase liquid (DNAPL) for 18 months was measured and equaled 0.001. These experimental results were compared with the estimates generated using common correlations, and it was found that, in all cases, the measured diffusion coefficients were significantly lower than the estimated. Thus, the discrepancy between mass accumulations observed in the field and the mass storage that can attributable to diffusion may be greater than previously believed.

Resonant structure of low-energy H3+ dissociative recombination

NASA Astrophysics Data System (ADS)

Petrignani, Annemieke; Altevogt, Simon; Berg, Max H.; Bing, Dennis; Grieser, Manfred; Hoffmann, Jens; Jordon-Thaden, Brandon; Krantz, Claude; Mendes, Mario B.; Novotný, Oldřich; Novotny, Steffen; Orlov, Dmitry A.; Repnow, Roland; Sorg, Tobias; Stützel, Julia; Wolf, Andreas; Buhr, Henrik; Kreckel, Holger; Kokoouline, Viatcheslav; Greene, Chris H.

2011-03-01

High-resolution dissociative recombination rate coefficients of rotationally cool and hot H3+ in the vibrational ground state have been measured with a 22-pole trap setup and a Penning ion source, respectively, at the ion storage-ring TSR. The experimental results are compared with theoretical calculations to explore the dependence of the rate coefficient on ion temperature and to study the contributions of different symmetries to probe the rich predicted resonance spectrum. The kinetic energy release was investigated by fragment imaging to derive internal temperatures of the stored parent ions under differing experimental conditions. A systematic experimental assessment of heating effects is performed which, together with a survey of other recent storage-ring data, suggests that the present rotationally cool rate-coefficient measurement was performed at 380-130+50 K and that this is the lowest rotational temperature so far realized in storage-ring rate-coefficient measurements on H3+. This partially supports the theoretical suggestion that temperatures higher than assumed in earlier experiments are the main cause for the large gap between the experimental and the theoretical rate coefficients. For the rotationally hot rate-coefficient measurement a temperature of below 3250 K is derived. From these higher-temperature results it is found that increasing the rotational ion temperature in the calculations cannot fully close the gap between the theoretical and the experimental rate coefficients.

The tracer diffusion coefficient of soft nanoparticles in a linear polymer matrix

DOE PAGES

Imel, Adam E.; Rostom, Sahar; Holley, Wade; ...

2017-03-09

The diffusion properties of nanoparticles in polymer nanocomposites are largely unknown and are often difficult to determine experimentally. To address this shortcoming, we have developed a novel method to determine the tracer diffusion coefficient of soft polystyrene nanoparticles in a linear polystyrene matrix. Monitoring the interdiffusion of soft nanoparticles into a linear polystyrene matrix provides the mutual diffusion coefficient of this system, from which the tracer diffusion coefficient of the soft nanoparticle can be determined using the slow mode theory. Utilizing this protocol, the role of nanoparticle molecular weight and rigidity on its tracer diffusion coefficient is provided. These resultsmore » demonstrate that the diffusive behavior of these soft nanoparticles differ from that of star polymers, which is surprising since our recent studies suggest that the nanoparticle interacts with a linear polymer similarly to that of a star polymer. It appears that these deformable nanoparticles mostly closely mimic the diffusive behavior of fractal macromolecular architectures or microgels, where the transport of the nanoparticle relies on the cooperative motion of neighboring linear chains. Finally, the less cross-linked, and thus more deformable, nanoparticles diffuse faster than the more highly crosslinked nanoparticles, presumably because the increased deformability allows the nanoparticle to distort and fit into available space.« less

Simultaneous characterization of lateral lipid and prothrombin diffusion coefficients by z-scan fluorescence correlation spectroscopy.

PubMed

Stefl, Martin; Kułakowska, Anna; Hof, Martin

2009-08-05

A new (to our knowledge) robust approach for the determination of lateral diffusion coefficients of weakly bound proteins is applied for the phosphatidylserine specific membrane interaction of bovine prothrombin. It is shown that z-scan fluorescence correlation spectroscopy in combination with pulsed interleaved dual excitation allows simultaneous monitoring of the lateral diffusion of labeled protein and phospholipids. Moreover, from the dependencies of the particle numbers on the axial sample positions at different protein concentrations phosphatidylserine-dependent equilibrium dissociation constants are derived confirming literature values. Increasing the amount of membrane-bound prothrombin retards the lateral protein and lipid diffusion, indicating coupling of both processes. The lateral diffusion coefficients of labeled lipids are considerably larger than the simultaneously determined lateral diffusion coefficients of prothrombin, which contradicts findings reported for the isolated N-terminus of prothrombin.

Transport of neutral solute across articular cartilage: the role of zonal diffusivities.

PubMed

Arbabi, V; Pouran, B; Weinans, H; Zadpoor, A A

2015-07-01

Transport of solutes through diffusion is an important metabolic mechanism for the avascular cartilage tissue. Three types of interconnected physical phenomena, namely mechanical, electrical, and chemical, are all involved in the physics of transport in cartilage. In this study, we use a carefully designed experimental-computational setup to separate the effects of mechanical and chemical factors from those of electrical charges. Axial diffusion of a neutral solute Iodixanol into cartilage was monitored using calibrated microcomputed tomography micro-CT images for up to 48 hr. A biphasic-solute computational model was fitted to the experimental data to determine the diffusion coefficients of cartilage. Cartilage was modeled either using one single diffusion coefficient (single-zone model) or using three diffusion coefficients corresponding to superficial, middle, and deep cartilage zones (multizone model). It was observed that the single-zone model cannot capture the entire concentration-time curve and under-predicts the near-equilibrium concentration values, whereas the multizone model could very well match the experimental data. The diffusion coefficient of the superficial zone was found to be at least one order of magnitude larger than that of the middle zone. Since neutral solutes were used, glycosaminoglycan (GAG) content cannot be the primary reason behind such large differences between the diffusion coefficients of the different cartilage zones. It is therefore concluded that other features of the different cartilage zones such as water content and the organization (orientation) of collagen fibers may be enough to cause large differences in diffusion coefficients through the cartilage thickness.

Unifying diffusion and seepage for nonlinear gas transport in multiscale porous media

NASA Astrophysics Data System (ADS)

Song, Hongqing; Wang, Yuhe; Wang, Jiulong; Li, Zhengyi

2016-09-01

We unify the diffusion and seepage process for nonlinear gas transport in multiscale porous media via a proposed new general transport equation. A coherent theoretical derivation indicates the wall-molecule and molecule-molecule collisions drive the Knudsen and collective diffusive fluxes, and constitute the system pressure across the porous media. A new terminology, nominal diffusion coefficient can summarize Knudsen and collective diffusion coefficients. Physical and numerical experiments show the support of the new formulation and provide approaches to obtain the diffusion coefficient and permeability simultaneously. This work has important implication for natural gas extraction and greenhouse gases sequestration in geological formations.

Numerical study of centrifugal compressor stage vaneless diffusers

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Soldatova, K.; Solovieva, O.

2015-08-01

The authors analyzed CFD calculations of flow in vaneless diffusers with relative width in range from 0.014 to 0.100 at inlet flow angles in range from 100 to 450 with different inlet velocity coefficients, Reynolds numbers and surface roughness. The aim is to simulate calculated performances by simple algebraic equations. The friction coefficient that represents head losses as friction losses is proposed for simulation. The friction coefficient and loss coefficient are directly connected by simple equation. The advantage is that friction coefficient changes comparatively little in range of studied parameters. Simple equations for this coefficient are proposed by the authors. The simulation accuracy is sufficient for practical calculations. To create the complete algebraic model of the vaneless diffuser the authors plan to widen this method of modeling to diffusers with different relative length and for wider range of Reynolds numbers.

Determination of partition and diffusion coefficients of formaldehyde in selected building materials and impact of relative humidity.

PubMed

Xu, Jing; Zhang, Jianshun S; Liu, Xiaoyu; Gao, Zhi

2012-06-01

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50%, and 70% RH). The "green" materials contained recycled materials and were friendly to environment. A dynamic dual-chamber test method was used. Results showed that a higher relative humidity led to a larger effective diffusion coefficient for two kinds of wallboards and carpet. The carpet was also found to be very permeable resulting in an effective diffusion coefficient at the same order of magnitude with the formaldehyde diffusion coefficient in air. The partition coefficient (K(ma)) of formaldehyde in conventional wallboard was 1.52 times larger at 50% RH than at 20% RH, whereas it decreased slightly from 50% to 70% RH, presumably due to the combined effects of water solubility of formaldehyde and micro-pore blocking by condensed moisture at the high RH level. The partition coefficient of formaldehyde increased slightly with the increase of relative humidity in "green" wallboard and "green" carpet. At the same relative humidity level, the "green" wallboard had larger partition coefficient and effective diffusion coefficient than the conventional wallboard, presumably due to the micro-pore structure differences between the two materials. The data generated could be used to assess the sorption effects of formaldehyde on building materials and to evaluate its impact on the formaldehyde concentration in buildings.

Determination of diffusion coefficients of various livestock antibiotics in water at infinite dilution

NASA Astrophysics Data System (ADS)

Soriano, Allan N.; Adamos, Kristoni G.; Bonifacio, Pauline B.; Adornado, Adonis P.; Bungay, Vergel C.; Vairavan, Rajendaran

2017-11-01

The fate of antibiotics entering the environment raised concerns on the possible effect of antimicrobial resistance bacteria. Prediction of the fate and transport of these particles are needed to be determined, significantly the diffusion coefficient of antibiotic in water at infinite dilution. A systematic determination of diffusion coefficient of antibiotic in water at infinite dilution of five different kinds of livestock antibiotics namely: Amtyl, Ciprotyl, Doxylak Forte, Trisullak, and Vetracin Gold in the 293.15 to 313.15 K temperature range are reported through the use of the method involving the electrolytic conductivity measurements. A continuous stirred tank reactor is utilized to measure the electrolytic conductivities of the considered systems. These conductivities are correlated by using the Nernst-Haskell equation to determine the infinite dilution diffusion coefficient. Determined diffusion coefficients are based on the assumption that in dilute solution, these antibiotics behave as strong electrolyte from which H+ cation dissociate from the antibiotic's anion.

Determination of molecular diffusion coefficient in n-alkane binary mixtures: empirical correlations.

PubMed

De Mezquia, D Alonso; Bou-Ali, M Mounir; Larrañaga, M; Madariaga, J A; Santamaría, C

2012-03-08

In this work we have measured the molecular diffusion coefficient of the n-alkane binary series nC(i)-nC(6), nC(i)-nC(10), and nC(i)-nC(12) at 298 K and 1 atm and a mass fraction of 0.5 by using the so-called sliding symmetric tubes technique. The results show that the diffusion coefficient at this concentration is proportional to the inverse viscosity of the mixture. In addition, we have also measured the diffusion coefficient of the systems nC(12)-nC(6), nC(12)-nC(7), and nC(12)-nC(8) as a function of concentration. From the data obtained, it is shown that the diffusion coefficient of the n-alkane binary mixtures at any concentration can be calculated from the molecular weight of the components and the dynamic viscosity of the corresponding mixture at 50% mass fraction.

Self-diffusion studies by intra- and inter-molecular spin-lattice relaxometry using field-cycling: Liquids, plastic crystals, porous media, and polymer segments.

PubMed

Kimmich, Rainer; Fatkullin, Nail

2017-08-01

Field-cycling NMR relaxometry is a well-established technique for probing molecular dynamics in a frequency range from typically a few kHz up to several tens of MHz. For the interpretation of relaxometry data, it is quite often assumed that the spin-lattice relaxation process is of an intra-molecular nature so that rotational fluctuations dominate. However, dipolar interactions as the main type of couplings between protons and other dipolar species without quadrupole moments can imply appreciable inter-molecular contributions. These fluctuate due to translational displacements and to a lesser degree also by rotational reorientations in the short-range limit. The analysis of the inter-molecular proton spin-lattice relaxation rate thus permits one to evaluate self-diffusion variables such as the diffusion coefficient or the mean square displacement on a time scale from nanoseconds to several hundreds of microseconds. Numerous applications to solvents, plastic crystals and polymers will be reviewed. The technique is of particular interest for polymer dynamics since inter-molecular spin-lattice relaxation diffusometry bridges the time scales of quasi-elastic neutron scattering and field-gradient NMR diffusometry. This is just the range where model-specific intra-coil mechanisms are assumed to occur. They are expected to reveal themselves by characteristic power laws for the time-dependence of the mean-square segment displacement. These can be favorably tested on this basis. Results reported in the literature will be compared with theoretical predictions. On the other hand, there is a second way for translational diffusion phenomena to affect the spin-lattice relaxation dispersion. If rotational diffusion of molecules is restricted, translational diffusion properties can be deduced even from molecular reorientation dynamics detected by intra-molecular spin-lattice relaxation. This sort of scenario will be relevant for adsorbates on surfaces or polymer segments under entanglement and chain connectivity constraints. Under such conditions, reorientations will be correlated with translational displacements leading to the so-called RMTD relaxation process (reorientation mediated by translational displacements). Applications to porous glasses, protein solutions, lipid bilayers, and clays will be discussed. Finally, we will address the intriguing fact that the various time limits of the segment mean-square displacement of polymers in some cases perfectly reproduce predictions of the tube/reptation model whereas the reorientation dynamics suggests strongly deviating power laws. Copyright © 2017 Elsevier B.V. All rights reserved.

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

PubMed

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

1997-08-01

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

Effects of different cooling treatments on water diffusion, microcirculation, and water content within exercised muscles: evaluation by magnetic resonance T2-weighted and diffusion-weighted imaging.

PubMed

Yanagisawa, Osamu; Takahashi, Hideyuki; Fukubayashi, Toru

2010-09-01

In this study, we determined the effects of different cooling treatments on exercised muscles. Seven adults underwent four post-exercise treatments (20-min ice-bag application, 60-min gel-pack application at 10 degrees C and 17 degrees C, and non-cooling treatment) with at least 1 week between treatments. Magnetic resonance diffusion- and T2-weighted images were obtained to calculate the apparent diffusion coefficients (apparent diffusion coefficient 1, which reflects intramuscular water diffusion and microcirculation, and apparent diffusion coefficient 2, which is approximately equal to the true diffusion coefficient that excludes as much of the effect of intramuscular microcirculation as possible) and the T2 values (intramuscular water content level) of the ankle dorsiflexors, respectively, before and after ankle dorsiflexion exercise and after post-exercise treatment. The T2 values increased significantly after exercise and returned to pre-exercise values after each treatment; no significant differences were observed among the four post-exercise treatments. Both apparent diffusion coefficients also increased significantly after exercise and decreased significantly after the three cooling treatments; no significant difference was detected among the three cooling treatments. Local cooling suppresses both water diffusion and microcirculation within exercised muscles. Moreover, although the treatment time was longer, adequate cooling effects could be achieved using the gel-pack applications at relatively mild cooling temperatures.

CO2 diffusion in champagne wines: a molecular dynamics study.

PubMed

Perret, Alexandre; Bonhommeau, David A; Liger-Belair, Gérard; Cours, Thibaud; Alijah, Alexander

2014-02-20

Although diffusion is considered as the main physical process responsible for the nucleation and growth of carbon dioxide bubbles in sparkling beverages, the role of each type of molecule in the diffusion process remains unclear. In the present study, we have used the TIP5P and SPC/E water models to perform force field molecular dynamics simulations of CO2 molecules in water and in a water/ethanol mixture respecting Champagne wine proportions. CO2 diffusion coefficients were computed by applying the generalized Fick's law for the determination of multicomponent diffusion coefficients, a law that simplifies to the standard Fick's law in the case of champagnes. The CO2 diffusion coefficients obtained in pure water and water/ethanol mixtures composed of TIP5P water molecules were always found to exceed the coefficients obtained in mixtures composed of SPC/E water molecules, a trend that was attributed to a larger propensity of SPC/E water molecules to form hydrogen bonds. Despite the fact that the SPC/E model is more accurate than the TIP5P model to compute water self-diffusion and CO2 diffusion in pure water, the diffusion coefficients of CO2 molecules in the water/ethanol mixture are in much better agreement with the experimental values of 1.4 - 1.5 × 10(-9) m(2)/s obtained for Champagne wines when the TIP5P model is employed. This difference was deemed to rely on the larger propensity of SPC/E water molecules to maintain the hydrogen-bonded network between water molecules and form new hydrogen bonds with ethanol, although statistical issues cannot be completely excluded. The remarkable agreement between the theoretical CO2 diffusion coefficients obtained within the TIP5P water/ethanol mixture and the experimental data specific to Champagne wines makes us infer that the diffusion coefficient in these emblematic hydroalcoholic sparkling beverages is expected to remain roughly constant whathever their proportions in sugars, glycerol, or peptides.

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

DOE PAGES

Telfeyan, Katherine Christina; Ware, Stuart Doug; Reimus, Paul William; ...

2018-01-31

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

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

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

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

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

Multispecies diffusion models: A study of uranyl species diffusion

NASA Astrophysics Data System (ADS)

Liu, Chongxuan; Shang, Jianying; Zachara, John M.

2011-12-01

Rigorous numerical description of multispecies diffusion requires coupling of species, charge, and aqueous and surface complexation reactions that collectively affect diffusive fluxes. The applicability of a fully coupled diffusion model is, however, often constrained by the availability of species self-diffusion coefficients, as well as by computational complication in imposing charge conservation. In this study, several diffusion models with variable complexity in charge and species coupling were formulated and compared to describe reactive multispecies diffusion in groundwater. Diffusion of uranyl [U(VI)] species was used as an example in demonstrating the effectiveness of the models in describing multispecies diffusion. Numerical simulations found that a diffusion model with a single, common diffusion coefficient for all species was sufficient to describe multispecies U(VI) diffusion under a steady state condition of major chemical composition, but not under transient chemical conditions. Simulations revealed that for multispecies U(VI) diffusion under transient chemical conditions, a fully coupled diffusion model could be well approximated by a component-based diffusion model when the diffusion coefficient for each chemical component was properly selected. The component-based diffusion model considers the difference in diffusion coefficients between chemical components, but not between the species within each chemical component. This treatment significantly enhanced computational efficiency at the expense of minor charge conservation. The charge balance in the component-based diffusion model can be enforced, if necessary, by adding a secondary migration term resulting from model simplification. The effect of ion activity coefficient gradients on multispecies diffusion is also discussed. The diffusion models were applied to describe U(VI) diffusive mass transfer in intragranular domains in two sediments collected from U.S. Department of Energy's Hanford 300A, where intragranular diffusion is a rate-limiting process controlling U(VI) adsorption and desorption. The grain-scale reactive diffusion model was able to describe U(VI) adsorption/desorption kinetics that had been previously described using a semiempirical, multirate model. Compared with the multirate model, the diffusion models have the advantage to provide spatiotemporal speciation evolution within the diffusion domains.

Rotational excitation of HCN by para- and ortho-H₂.

PubMed

Vera, Mario Hernández; Kalugina, Yulia; Denis-Alpizar, Otoniel; Stoecklin, Thierry; Lique, François

2014-06-14

Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H2(j = 0, 2) and ortho-H2(j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm(-1). The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K. The HCN rate coefficients are strongly dependent on the rotational level of the H2 molecule. In particular, the rate coefficients for collisions with para-H2(j = 0) are significantly lower than those for collisions with ortho-H2(j = 1) and para-H2(j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H2(j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H2(j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H2(j = 0) rate coefficients. Significant differences were found due the inclusion of the H2 rotational structure in the scattering calculations. These new rate coefficients will be crucial to improve the estimation of the HCN abundance in the interstellar medium.

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.

Chemical abundances of fast-rotating massive stars . II. Interpretation and comparison with evolutionary models

NASA Astrophysics Data System (ADS)

Cazorla, Constantin; Nazé, Yaël; Morel, Thierry; Georgy, Cyril; Godart, Mélanie; Langer, Norbert

2017-08-01

Aims: Past observations of fast-rotating massive stars exhibiting normal nitrogen abundances at their surface have raised questions about the rotational mixing paradigm. We revisit this question thanks to a spectroscopic analysis of a sample of bright fast-rotating OB stars, with the goal of quantifying the efficiency of rotational mixing at high rotation rates. Methods: Our sample consists of 40 fast rotators on the main sequence, with spectral types comprised between B0.5 and O4. We compare the abundances of some key element indicators of mixing (He, CNO) with the predictions of evolutionary models for single objects and for stars in interacting binary systems. Results: The properties of half of the sample stars can be reproduced by single evolutionary models, even in the case of probable or confirmed binaries that can therefore be true single stars in a pre-interaction configuration. The main problem for the rest of the sample is a mismatch for the [N/O] abundance ratio (we confirm the existence of fast rotators with a lack of nitrogen enrichment) and/or a high helium abundance that cannot be accounted for by models. Modifying the diffusion coefficient implemented in single-star models does not solve the problem as it cannot simultaneously reproduce the helium abundances and [N/O] abundance ratios of our targets. Since part of them actually are binaries, we also compared their chemical properties with predictions for post-mass transfer systems. We found that these models can explain the abundances measured for a majority of our targets, including some of the most helium-enriched, but fail to reproduce them in other cases. Our study thus reveals that some physical ingredients are still missing in current models.

Kinetic theory for identical, frictional, nearly elastic disks

NASA Astrophysics Data System (ADS)

Yoon, David K.; Jenkins, James T.

2005-08-01

We develop kinetic theory for slightly frictional and nearly elastic disks. The tangential interaction is modeled by two parameters: a Coulomb friction coefficient and a tangential restitution coefficient. Assuming Maxwellian velocity distribution functions for both translational and rotational velocities, we derive exact expressions for the rates of dissipation of translational and rotational fluctuation energies per unit area. Setting the rotational dissipation rate to zero, as in a steady, homogeneous shearing flow, we find the ratio of the rotational temperature to the translational. In the case of small friction, this is used to determine an effective coefficient of normal restitution. In this way, the effects of small friction can be incorporated into the theory, thereby dispensing with the need to separately consider the complete balances for the momentum and the energy of the rotational motion.

Multilevel Preconditioners for Reaction-Diffusion Problems with Discontinuous Coefficients

DOE PAGES

Kolev, Tzanio V.; Xu, Jinchao; Zhu, Yunrong

2015-08-23

In this study, we extend some of the multilevel convergence results obtained by Xu and Zhu, to the case of second order linear reaction-diffusion equations. Specifically, we consider the multilevel preconditioners for solving the linear systems arising from the linear finite element approximation of the problem, where both diffusion and reaction coefficients are piecewise-constant functions. We discuss in detail the influence of both the discontinuous reaction and diffusion coefficients to the performance of the classical BPX and multigrid V-cycle preconditioner.

Note: On the relation between Lifson-Jackson and Derrida formulas for effective diffusion coefficient

NASA Astrophysics Data System (ADS)

Kalnin, Juris R.; Berezhkovskii, Alexander M.

2013-11-01

The Lifson-Jackson formula provides the effective free diffusion coefficient for a particle diffusing in an arbitrary one-dimensional periodic potential. Its counterpart, when the underlying dynamics is described in terms of an unbiased nearest-neighbor Markovian random walk on a one-dimensional periodic lattice is given by the formula obtained by Derrida. It is shown that the latter formula can be considered as a discretized version of the Lifson-Jackson formula with correctly chosen position-dependent diffusion coefficient.

Star Formation and the Hall Effect

NASA Astrophysics Data System (ADS)

Braiding, Catherine

2011-10-01

Magnetic fields play an important role in star formation by regulating the removal of angular momentum from collapsing molecular cloud cores. Hall diffusion is known to be important to the magnetic field behaviour at many of the intermediate densities and field strengths encountered during the gravitational collapse of molecular cloud cores into protostars, and yet its role in the star formation process is not well-studied. This thesis describes a semianalytic self-similar model of the collapse of rotating isothermal molecular cloud cores with both Hall and ambipolar diffusion, presenting similarity solutions that demonstrate that the Hall effect has a profound influence on the dynamics of collapse. ... Hall diffusion also determines the strength of the magnetic diffusion and centrifugal shocks that bound the pseudo and rotationally-supported discs, and can introduce subshocks that further slow accretion onto the protostar. In cores that are not initially rotating Hall diffusion can even induce rotation, which could give rise to disc formation and resolve the magnetic braking catastrophe. The Hall effect clearly influences the dynamics of gravitational collapse and its role in controlling the magnetic braking and radial diffusion of the field would be worth exploring in future numerical simulations of star formation.

Normalized lift: an energy interpretation of the lift coefficient simplifies comparisons of the lifting ability of rotating and flapping surfaces.

PubMed

Burgers, Phillip; Alexander, David E

2012-01-01

For a century, researchers have used the standard lift coefficient C(L) to evaluate the lift, L, generated by fixed wings over an area S against dynamic pressure, ½ρv(2), where v is the effective velocity of the wing. Because the lift coefficient was developed initially for fixed wings in steady flow, its application to other lifting systems requires either simplifying assumptions or complex adjustments as is the case for flapping wings and rotating cylinders.This paper interprets the standard lift coefficient of a fixed wing slightly differently, as the work exerted by the wing on the surrounding flow field (L/ρ·S), compared against the total kinetic energy required for generating said lift, ½v(2). This reinterpreted coefficient, the normalized lift, is derived from the work-energy theorem and compares the lifting capabilities of dissimilar lift systems on a similar energy footing. The normalized lift is the same as the standard lift coefficient for fixed wings, but differs for wings with more complex motions; it also accounts for such complex motions explicitly and without complex modifications or adjustments. We compare the normalized lift with the previously-reported values of lift coefficient for a rotating cylinder in Magnus effect, a bat during hovering and forward flight, and a hovering dipteran.The maximum standard lift coefficient for a fixed wing without flaps in steady flow is around 1.5, yet for a rotating cylinder it may exceed 9.0, a value that implies that a rotating cylinder generates nearly 6 times the maximum lift of a wing. The maximum normalized lift for a rotating cylinder is 1.5. We suggest that the normalized lift can be used to evaluate propellers, rotors, flapping wings of animals and micro air vehicles, and underwater thrust-generating fins in the same way the lift coefficient is currently used to evaluate fixed wings.

Normalized Lift: An Energy Interpretation of the Lift Coefficient Simplifies Comparisons of the Lifting Ability of Rotating and Flapping Surfaces

PubMed Central

Burgers, Phillip; Alexander, David E.

2012-01-01

For a century, researchers have used the standard lift coefficient CL to evaluate the lift, L, generated by fixed wings over an area S against dynamic pressure, ½ρv 2, where v is the effective velocity of the wing. Because the lift coefficient was developed initially for fixed wings in steady flow, its application to other lifting systems requires either simplifying assumptions or complex adjustments as is the case for flapping wings and rotating cylinders. This paper interprets the standard lift coefficient of a fixed wing slightly differently, as the work exerted by the wing on the surrounding flow field (L/ρ·S), compared against the total kinetic energy required for generating said lift, ½v2. This reinterpreted coefficient, the normalized lift, is derived from the work-energy theorem and compares the lifting capabilities of dissimilar lift systems on a similar energy footing. The normalized lift is the same as the standard lift coefficient for fixed wings, but differs for wings with more complex motions; it also accounts for such complex motions explicitly and without complex modifications or adjustments. We compare the normalized lift with the previously-reported values of lift coefficient for a rotating cylinder in Magnus effect, a bat during hovering and forward flight, and a hovering dipteran. The maximum standard lift coefficient for a fixed wing without flaps in steady flow is around 1.5, yet for a rotating cylinder it may exceed 9.0, a value that implies that a rotating cylinder generates nearly 6 times the maximum lift of a wing. The maximum normalized lift for a rotating cylinder is 1.5. We suggest that the normalized lift can be used to evaluate propellers, rotors, flapping wings of animals and micro air vehicles, and underwater thrust-generating fins in the same way the lift coefficient is currently used to evaluate fixed wings. PMID:22629326

Consequences of using nonlinear particle trajectories to compute spatial diffusion coefficients. [for cosmic ray propagation in interstellar and interplanetary space

NASA Technical Reports Server (NTRS)

Goldstein, M. L.

1977-01-01

In a study of cosmic ray propagation in interstellar and interplanetary space, a perturbed orbit resonant scattering theory for pitch angle diffusion in a slab model of magnetostatic turbulence is slightly generalized and used to compute the diffusion coefficient for spatial propagation parallel to the mean magnetic field. This diffusion coefficient has been useful for describing the solar modulation of the galactic cosmic rays, and for explaining the diffusive phase in solar flares in which the initial anisotropy of the particle distribution decays to isotropy.

Translational diffusion coefficients of volatile compounds in various aqueous solutions at low and subzero temperatures.

PubMed

Covarrubias-Cervantes, Marco; Champion, Dominique; Debeaufort, Frédéric; Voilley, Andrée

2005-08-24

Translational diffusion coefficients (D(12)) of volatile compounds were measured in model media with the profile concentration method. The influence of sample temperature (from 25 to -10 degrees C) was studied on translational diffusion in sucrose or maltodextrin solutions at various concentrations. Results show that diffusivity of volatile compounds in sucrose solutions is controlled by temperature, molecule size, and the viscosity of the liquid phase as expected with the Stokes-Einstein equation; moreover, physicochemical interactions between volatile compounds and the medium are determinant for diffusion estimation. At negative temperature, the winding path induced by an ice crystal content of >70% lowered volatile compound diffusion. On the contrary, no influence on translational diffusion coefficients was observed for lower ice content.

Experimental Method Development for Estimating Solid-phase Diffusion Coefficients and Material/Air Partition Coefficients of SVOCs

EPA Science Inventory

The solid-phase diffusion coefficient (Dm) and material-air partition coefficient (Kma) are key parameters for characterizing the sources and transport of semivolatile organic compounds (SVOCs) in the indoor environment. In this work, a new experimental method was developed to es...

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Diffusion of cations in chromia layers grown on iron-base alloys

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

Lobnig, R.E.; Hennesen, K.; Grabke, H.J.

Diffusion of the cations Cr, Fe, Mn, and Ni in Cr{sub 2}O{sub 3} has been investigated at 1,173 K. The diffusion measurements were performed on chromia layers grown on the model alloys Fe-20Cr and Fe-20Cr-12Ni in order to consider effects of small amounts of dissolved alien cations in Cr{sub 2}O{sub 3}. The samples were diffusion annealed in H{sub 2}-H{sub 2}O at an oxygen partial pressure close to the Cr{sub 2}O{sub 3}/Cr equilibrium. For all tracers the lattice-diffusion coefficients are 3-5 orders of magnitude smaller than the grain-boundary diffusion coefficients. The lattice diffusivity of Mn is about two orders of magnitudemore » greater than the other lattice-diffusion coefficients, especially in Cr{sub 2}O{sub 3} grown on Fe-20Cr-12Ni. The values of the diffusion coefficients for Cr, Fe, and Ni are in the same range. Diffusion of the tracers in Cr{sub 2}O{sub 3} grown on different alloys did not show significant differences with the exception of Mn.« less

A practical extension of hydrodynamic theory of porous transport for hydrophilic solutes.

PubMed

Bassingthwaighte, James B

2006-03-01

The equations for transport of hydrophilic solutes through aqueous pores provide a fundamental basis for examining capillary-tissue exchange and water and solute flux through transmembrane channels, but the theory remains incomplete for ratios, alpha, of sphere diameters to pore diameters greater than 0.4. Values for permeabilities, P, and reflection coefficients, sigma, from Lewellen, working with Lightfoot et al., at alpha = 0.5 and 0.95, were combined with earlier values for alpha < 0.4, and the physically required values at alpha = 1.0, to provide accurate expressions over the whole range of 0 < alpha < 1. The "data" were the long-accepted theory for alpha < 0.2 and the computational results from Lewellen and Lightfoot et al. on hard spheres (of 5 different alpha's) moving by convection and diffusion through a tight cylindrical pore, accounting for molecular exclusion, viscous forces, pressure drop, torque and rotation of spheres off the center line (averaging across all accessible radial positions), and the asymptotic values at alpha = 1.0. Coefficients for frictional hindrance to diffusion, F(alpha), and drag, G(alpha), and functions for sigma(alpha) and P(alpha), were represented by power law functions and the parameters optimized to give best fits to the combined "data." The reflection coefficient sigma = {1 - [1 - (1 - phi)2]G'(alpha)} + 2alpha2 phi F'(alpha), and the relative permeability P/Pmax = phi F '(alpha)[1 + 9alpha5.5 x (1.0 - alpha5)0.02], where phi is the partition coefficient or volume fraction of the pore available to solute. The new expression for the diffusive hindrance is F'(alpha) = (1 - alpha2)(3/2) phi/[1 + 0.2 x alpha2 x (1 - alpha2)16], and for the drag factor is G'(alpha) = (1 - 2alpha(2)/3 - 0.20217 alpha5)/(1 - 0.75851 alpha5) - 0.0431[1 - (1 - alpha10)]. All of these converge monotonically to the correct limits at alpha = 1. These are the first expressions providing hydrodynamically based estimates of sigma(alpha) and P(alpha) over 0 < alpha < 1 They should be accurate to within 1-2%.

Many-body Effects in a Laterally Inhomogeneous Semiconductor Quantum Well

NASA Technical Reports Server (NTRS)

Ning, Cun-Zheng; Li, Jian-Zhong; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Many body effects on conduction and diffusion of electrons and holes in a semiconductor quantum well are studied using a microscopic theory. The roles played by the screened Hartree-Fock (SHE) terms and the scattering terms are examined. It is found that the electron and hole conductivities depend only on the scattering terms, while the two-component electron-hole diffusion coefficients depend on both the SHE part and the scattering part. We show that, in the limit of the ambipolax diffusion approximation, however, the diffusion coefficients for carrier density and temperature are independent of electron-hole scattering. In particular, we found that the SHE terms lead to a reduction of density-diffusion coefficients and an increase in temperature-diffusion coefficients. Such a reduction or increase is explained in terms of a density-and temperature dependent energy landscape created by the bandgap renormalization.

Determination of the zincate diffusion coefficient and its application to alkaline battery problems

NASA Technical Reports Server (NTRS)

May, C. E.; Kautz, Harold E.

1978-01-01

The diffusion coefficient for the zincate ion at 24 C was found to be 9.9 X 10 to the minus 7th power squared cm per sec + or - 30 percent in 45 percent potassium hydroxide and 1.4 x 10 to the minus 7 squared cm per sec + or - 25 percent in 40 percent sodium hydroxide. Comparison of these values with literature values at different potassium hydroxide concentrations show that the Stokes-Einstein equation is obeyed. The diffusion coefficient is characteristic of the zincate ion (not the cation) and independent of its concentration. Calculations with the measured value of the diffusion coefficient show that the zinc concentration in an alkaline zincate half cell becomes uniform throughout in tens of hours by diffusion alone. Diffusion equations are derived which are applicable to finite size chambers. Details and discussion of the experimental method are also given.

Determination of the zincate diffusion coefficient and its application to alkaline battery problems

NASA Technical Reports Server (NTRS)

May, C. E.; Kautz, H. E.

1978-01-01

The diffusion coefficient for the zincate ion at 24 C was found to be 9.9 x 10 to the -7th power sq cm/sec + or - 30% in 45% potassium hydroxide and 1.4 x 10 to the -7th power sq cm/sec + or - 25% in 40% sodium hydroxide. Comparison of these values with literature values at different potassium hydroxide concentrations show that the Stokes-Einstein equation is obeyed. The diffusion coefficient is characteristic of the zincate ion (not the cation) and independent of its concentration. Calculations with the measured value of the diffusion coefficient show that the zinc concentration in an alkaline zincate half-cell becomes uniform throughout in tens of hours by diffusion alone. Diffusion equations are derived which are applicable to finite-size chambers. Details and discussion of the experimental method are also given.

The 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.

Negative Correlation between the Diffusion Coefficient and Transcriptional Activity of the Glucocorticoid Receptor.

PubMed

Mikuni, Shintaro; Yamamoto, Johtaro; Horio, Takashi; Kinjo, Masataka

2017-08-25

The glucocorticoid receptor (GR) is a transcription factor, which interacts with DNA and other cofactors to regulate gene transcription. Binding to other partners in the cell nucleus alters the diffusion properties of GR. Raster image correlation spectroscopy (RICS) was applied to quantitatively characterize the diffusion properties of EGFP labeled human GR (EGFP-hGR) and its mutants in the cell nucleus. RICS is an image correlation technique that evaluates the spatial distribution of the diffusion coefficient as a diffusion map. Interestingly, we observed that the averaged diffusion coefficient of EGFP-hGR strongly and negatively correlated with its transcriptional activities in comparison to that of EGFP-hGR wild type and mutants with various transcriptional activities. This result suggests that the decreasing of the diffusion coefficient of hGR was reflected in the high-affinity binding to DNA. Moreover, the hyper-phosphorylation of hGR can enhance the transcriptional activity by reduction of the interaction between the hGR and the nuclear corepressors.

Rumor Diffusion in an Interests-Based Dynamic Social Network

PubMed Central

Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

2013-01-01

To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency. PMID:24453911

Rumor diffusion in an interests-based dynamic social network.

PubMed

Tang, Mingsheng; Mao, Xinjun; Guessoum, Zahia; Zhou, Huiping

2013-01-01

To research rumor diffusion in social friend network, based on interests, a dynamic friend network is proposed, which has the characteristics of clustering and community, and a diffusion model is also proposed. With this friend network and rumor diffusion model, based on the zombie-city model, some simulation experiments to analyze the characteristics of rumor diffusion in social friend networks have been conducted. The results show some interesting observations: (1) positive information may evolve to become a rumor through the diffusion process that people may modify the information by word of mouth; (2) with the same average degree, a random social network has a smaller clustering coefficient and is more beneficial for rumor diffusion than the dynamic friend network; (3) a rumor is spread more widely in a social network with a smaller global clustering coefficient than in a social network with a larger global clustering coefficient; and (4) a network with a smaller clustering coefficient has a larger efficiency.

Arbitrary-order corrections for finite-time drift and diffusion coefficients

NASA Astrophysics Data System (ADS)

Anteneodo, C.; Riera, R.

2009-09-01

We address a standard class of diffusion processes with linear drift and quadratic diffusion coefficients. These contributions to dynamic equations can be directly drawn from data time series. However, real data are constrained to finite sampling rates and therefore it is crucial to establish a suitable mathematical description of the required finite-time corrections. Based on Itô-Taylor expansions, we present the exact corrections to the finite-time drift and diffusion coefficients. These results allow to reconstruct the real hidden coefficients from the empirical estimates. We also derive higher-order finite-time expressions for the third and fourth conditional moments that furnish extra theoretical checks for this class of diffusion models. The analytical predictions are compared with the numerical outcomes of representative artificial time series.

Diffusion coefficient and shear viscosity of rigid water models.

PubMed

Tazi, Sami; Boţan, Alexandru; Salanne, Mathieu; Marry, Virginie; Turq, Pierre; Rotenberg, Benjamin

2012-07-18

We report the diffusion coefficient and viscosity of popular rigid water models: two non-polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable one (Dang-Chang, four sites). We exploit the dependence of the diffusion coefficient on the system size (Yeh and Hummer 2004 J. Phys. Chem. B 108 15873) to obtain the size-independent value. This also provides an estimate of the viscosity of all water models, which we compare to the Green-Kubo result. In all cases, a good agreement is found. The TIP4P/2005 model is in better agreement with the experimental data for both diffusion and viscosity. The SPC/E and Dang-Chang models overestimate the diffusion coefficient and underestimate the viscosity.

Jumping, Rotating, and Flapping: The Atomic-Scale Motion of Thiophene on Cu(111).

PubMed

Lechner, Barbara A J; Sacchi, Marco; Jardine, Andrew P; Hedgeland, Holly; Allison, William; Ellis, John; Jenkins, Stephen J; Dastoor, Paul C; Hinch, B J

2013-06-06

Self-assembled monolayers of sulfur-containing heterocycles and linear oligomers containing thiophene groups have been widely employed in organic electronic applications. Here, we investigate the dynamics of isolated thiophene molecules on Cu(111) by combining helium spin-echo (HeSE) spectroscopy with density functional theory calculations. We show that the thiophene/Cu(111) system displays a rich array of aperiodic dynamical phenomena that include jump diffusion between adjacent atop sites over a 59-62 meV barrier and activated rotation around a sulfur-copper anchor, two processes that have been observed previously for related systems. In addition, we present experimental evidence for a new, weakly activated process, the flapping of the molecular ring. Repulsive inter-adsorbate interactions and an exceptionally high friction coefficient of 5 ± 2 ps(-1) are also observed. These experiments demonstrate the versatility of the HeSE technique, and the quantitative information extracted in a detailed analysis provides an ideal benchmark for state-of-the-art theoretical techniques including nonlocal adsorbate-substrate interactions.

Magnetogasdynamics shock waves in a rotational axisymmetric non-ideal gas with increasing energy and conductive and radiative heat-fluxes

NASA Astrophysics Data System (ADS)

Nath, Gorakh

2016-07-01

Self-similar solutions are obtained for one-dimensional adiabatic flow behind a magnetogasdynamics cylindrical shock wave propagating in a rotational axisymmetric non ideal gas with increasing energy and conductive and radiative heat fluxes in presence of an azimuthal magnetic field. The fluid velocities and the azimuthal magnetic field in the ambient medium are assume to be varying and obeying power laws. In order to find the similarity solutions the angular velocity of the ambient medium is taken to be decreasing as the distance from the axis increases. The heat conduction is expressed in terms of Fourier's law and the radiation is considered to be the diffusion type for an optically thick grey gas model. The thermal conductivity and the absorption coefficient are assumed to vary with temperature and density. The effects of the presence of radiation and conduction, the non-idealness of the gas and the magnetic field on the shock propagation and the flow behind the shock are investigated.

Effective diffusion coefficients of DNAPL waste components in saturated low permeability soil materials.

PubMed

Ayral-Cinar, Derya; Demond, Avery H

2017-12-01

Diffusion is regarded as the dominant transport mechanism into and out of low permeable subsurface lenses and layers in the subsurface. But, some reports of mass storage in such zones are higher than what might be attributable to diffusion, based on estimated diffusion coefficients. Despite the importance of diffusion to efforts to estimate the quantity of residual contamination in the subsurface, relatively few studies present measured diffusion coefficients of organic solutes in saturated low permeability soils. This study reports the diffusion coefficients of a trichloroethylene (TCE), and an anionic surfactant, Aerosol OT (AOT), in water-saturated silt and a silt-montmorillonite (25:75) mixture, obtained using steady-state experiments. The relative diffusivity ranged from 0.11 to 0.17 for all three compounds for the silt and the silt-clay mixture that was allowed to expand. In the case in which the swelling was constrained, the relative diffusivity was about 0.07. In addition, the relative diffusivity of 13 C-labeled TCE through a water saturated silt-clay mixture that had contacted a field dense non-aqueous phase liquid (DNAPL) for 18months was measured and equaled 0.001. These experimental results were compared with the estimates generated using common correlations, and it was found that, in all cases, the measured diffusion coefficients were significantly lower than the estimated. Thus, the discrepancy between mass accumulations observed in the field and the mass storage that can attributable to diffusion may be greater than previously believed. Copyright © 2017. Published by Elsevier B.V.

Measurement of gas diffusion coefficient in liquid-saturated porous media using magnetic resonance imaging

NASA Astrophysics Data System (ADS)

Song, Yongchen; Hao, Min; Zhao, Yuechao; Zhang, Liang

2014-12-01

In this study, the dual-chamber pressure decay method and magnetic resonance imaging (MRI) were used to dynamically visualize the gas diffusion process in liquid-saturated porous media, and the relationship of concentration-distance for gas diffusing into liquid-saturated porous media at different times were obtained by MR images quantitative analysis. A non-iterative finite volume method was successfully applied to calculate the local gas diffusion coefficient in liquid-saturated porous media. The results agreed very well with the conventional pressure decay method, thus it demonstrates that the method was feasible of determining the local diffusion coefficient of gas in liquid-saturated porous media at different times during diffusion process.

Dissolution and solubility behavior of fenofibrate in sodium lauryl sulfate solutions.

PubMed

Granero, Gladys E; Ramachandran, Chandrasekharan; Amidon, Gordon L

2005-10-01

The solubility of fenofibrate in pH 6.8 McIlvaine buffers containing varying concentrations of sodium lauryl sulfate was determined. The dissolution behavior of fenofibrate was also examined in the same solutions with rotating disk experiments. It was observed that the enhancement in intrinsic dissolution rate was approximately 500-fold and the enhancement in solubility was approximately 2000-fold in a pH 6.8 buffer containing 2% (w/v) sodium lauryl sulfate compared to that in buffer alone. The micellar solubilization equilibrium coefficient (k*) was estimated from the solubility data and found to be 30884+/-213 L/mol. The diffusivity for the free solute, 7.15x10(-6) cm2/s, was calculated using Schroeder's additive molal volume estimates and Hayduk-Laurie correlation. The diffusivity of the drug-loaded micelle, estimated from the experimental solubility and dissolution data and the calculated value for free solute diffusivity, was 0.86x10(-6) cm2/s. Thus, the much lower enhancement in dissolution of fenofibrate compared to its enhancement in solubility in surfactant solutions appears to be consistent with the contribution to the total transport due to enhanced micellar solubilization as well as a large decrease (approximately 8-fold) in the diffusivity of the drug-loaded micelle.

Spectral Properties of Limit-Periodic Schrödinger Operators (PhD Thesis)

NASA Astrophysics Data System (ADS)

Gideonse, Hendrik David, XIX

The Acoustic Ramp is a wedge-shaped, number-theoretical quadratic-residue-type acoustic diffuser. Since the late 1970's, several methodologies for the testing and analysis of diffusers have been developed including, the ISO Scattering Coefficient and the AES Diffusion Coefficient. These coefficients are the source of some controversy today and this paper makes the attempt to investigate the benefits and weaknesses of these tools by using them to research and test the Acoustic Ramp. Several issues are exposed in using the coefficients, the most important of which being the validity of the comparison of the diffuser's behavior to that of a like sized flat panel. Further issues comprise of an intuitive disconnect between the perceived merits of polar plots and the numerical value of coefficients derived from the plots.

Distributional behavior of diffusion coefficients obtained by single trajectories in annealed transit time model

NASA Astrophysics Data System (ADS)

Akimoto, Takuma; Yamamoto, Eiji

2016-12-01

Local diffusion coefficients in disordered systems such as spin glass systems and living cells are highly heterogeneous and may change over time. Such a time-dependent and spatially heterogeneous environment results in irreproducibility of single-particle-tracking measurements. Irreproducibility of time-averaged observables has been theoretically studied in the context of weak ergodicity breaking in stochastic processes. Here, we provide rigorous descriptions of equilibrium and non-equilibrium diffusion processes for the annealed transit time model, which is a heterogeneous diffusion model in living cells. We give analytical solutions for the mean square displacement (MSD) and the relative standard deviation of the time-averaged MSD for equilibrium and non-equilibrium situations. We find that the time-averaged MSD grows linearly with time and that the time-averaged diffusion coefficients are intrinsically random (irreproducible) even in the long-time measurements in non-equilibrium situations. Furthermore, the distribution of the time-averaged diffusion coefficients converges to a universal distribution in the sense that it does not depend on initial conditions. Our findings pave the way for a theoretical understanding of distributional behavior of the time-averaged diffusion coefficients in disordered systems.

Measurement of diffusion coefficients important in modeling the absorption rate of carbon dioxide into aqueous N-methyldiethanolamine

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

Rowley, R.L.; Adams, M.E.; Marshall, T.L.

1997-03-01

Natural gas processors use amine treating processes to remove the acid gases H{sub 2}S and CO{sub 2} from gas streams. Absorption rates of gaseous CO{sub 2} into aqueous N-methyldiethanolamine (MDEA) solutions were measured in a quiescent, inverted-tube diffusiometer by monitoring the rate of pressure drop. The absorption rate was found to be insensitive to the diffusion coefficient of CO{sub 2} in solution but very sensitive to the diffusion rate of bicarbonate and protonated MDEA ions. Evidence also suggested that chemical reaction equilibrium is rapid relative to diffusion. A numerical model was developed on the basis of these observations. The modelmore » was used to regress diffusion coefficients of bicarbonate and protonated amine, which must be equivalent by electroneutrality arguments, from measured absorption rates. Complete modeling of the absorption process also required data for the diffusion coefficient of MDEA in water. These were measured using a Taylor dispersion apparatus. CO{sub 2} absorption rates and diffusion coefficients of bicarbonate and protonated MDEA were obtained at 298.2 K and 318.2 K in solutions containing 20, 35, and 50 mass % MDEA in water.« less

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

NASA Astrophysics Data System (ADS)

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

2013-02-01

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

Experimental investigation of turbulent diffusion of slightly buoyant droplets in locally isotropic turbulence

NASA Astrophysics Data System (ADS)

Gopalan, Balaji; Malkiel, Edwin; Katz, Joseph

2008-09-01

High-speed inline digital holographic cinematography is used for studying turbulent diffusion of slightly buoyant 0.5-1.2 mm diameter diesel droplets and 50 μm diameter neutral density particles. Experiments are performed in a 50×50×70 mm3 sample volume in a controlled, nearly isotropic turbulence facility, which is characterized by two dimensional particle image velocimetry. An automated tracking program has been used for measuring velocity time history of more than 17 000 droplets and 15 000 particles. For most of the present conditions, rms values of horizontal droplet velocity exceed those of the fluid. The rms values of droplet vertical velocity are higher than those of the fluid only for the highest turbulence level. The turbulent diffusion coefficient is calculated by integration of the ensemble-averaged Lagrangian velocity autocovariance. Trends of the asymptotic droplet diffusion coefficient are examined by noting that it can be viewed as a product of a mean square velocity and a diffusion time scale. To compare the effects of turbulence and buoyancy, the turbulence intensity (ui') is scaled by the droplet quiescent rise velocity (Uq). The droplet diffusion coefficients in horizontal and vertical directions are lower than those of the fluid at low normalized turbulence intensity, but exceed it with increasing normalized turbulence intensity. For most of the present conditions the droplet horizontal diffusion coefficient is higher than the vertical diffusion coefficient, consistent with trends of the droplet velocity fluctuations and in contrast to the trends of the diffusion timescales. The droplet diffusion coefficients scaled by the product of turbulence intensity and an integral length scale are a monotonically increasing function of ui'/Uq.

Stellar models with microscopic diffusion and rotational mixing. 2: Application to open clusters

NASA Technical Reports Server (NTRS)

Chaboyer, B.; Demarque, P.; Pinsonneault, M. H.

1995-01-01

Stellar models with masses ranging from 05.5 to 1.3 solar mass were constructed for comparison with young cluster observations of Li and of rotation velocities. The amount of Li depletion in cool stars is sensitive to the amount of overshoot at the base of the surface convection zone, and the exact metallicity of the models. Even when this is taken into account, the Li observations are a severe constraint for the models and rule out standard models and pure diffusion models. Stellar models which include diffusion and rotational mixing in the radiative regions of stars are able to simultaneously match the Li abundances observed in the Pleiades, the UMa Group, The Hyades, Praesepe, NGC 752, and M67. They also match the observed rotation periods in the Hyades. However, these models are unable to simultaneously explain the presence of the rapidly rotating late G and K stars in the Pleiades and the absence of rapidly rotating late F and early G stars.

Diffusion-Weighted PROPELLER MRI for Quantitative Assessment of Liver Tumor Necrotic Fraction and Viable Tumor Volume in VX2 Rabbits

PubMed Central

Deng, Jie; Virmani, Sumeet; Young, Joseph; Harris, Kathleen; Yang, Guang-Yu; Rademaker, Alfred; Woloschak, Gayle; Omary, Reed A.; Larson, Andrew C.

2010-01-01

Purpose To test the hypothesis that diffusion-weighted (DW)-PROPELLER (periodically rotated overlapping parallel lines with enhanced reconstruction) MRI provides more accurate liver tumor necrotic fraction (NF) and viable tumor volume (VTV) measurements than conventional DW-SE-EPI (spin echo echo-planar imaging) methods. Materials and Methods Our institutional Animal Care and Use Committee approved all experiments. In six rabbits implanted with 10 VX2 liver tumors, DW-PROPELLER and DW-SE-EPI scans were performed at contiguous axial slice positions covering each tumor volume. Apparent diffusion coefficient maps of each tumor were used to generate spatially resolved tumor viability maps for NF and VTV measurements. We compared NF, whole tumor volume (WTV), and VTV measurements to corresponding reference standard histological measurements based on correlation and concordance coefficients and the Bland–Altman analysis. Results DW-PROPELLER generally improved image quality with less distortion compared to DW-SE-EPI. DW-PROPELLER NF, WTV, and VTV measurements were strongly correlated and satisfactorily concordant with histological measurements. DW-SE-EPI NF measurements were weakly correlated and poorly concordant with histological measurements. Bland–Altman analysis demonstrated that DWPROPELLER WTV and VTV measurements were less biased from histological measurements than the corresponding DW-SE-EPI measurements. Conclusion DW-PROPELLER MRI can provide spatially resolved liver tumor viability maps for accurate NF and VTV measurements, superior to DW-SE-EPI approaches. DWPROPELLER measurements may serve as a noninvasive surrogate for pathology, offering the potential for more accurate assessments of therapy response than conventional anatomic size measurements. PMID:18407540

Gene interference regulates aquaporin-4 expression in swollen tissue of rats with cerebral ischemic edema

PubMed Central

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

2012-01-01

To investigate the effects of mRNA interference on aquaporin-4 expression in swollen tissue of rats with ischemic cerebral edema, and diagnose the significance of diffusion-weighted MRI, we injected 5 μL shRNA- aquaporin-4 (control group) or siRNA- aquaporin-4 solution (1:800) (RNA interference group) into the rat right basal ganglia immediately before occlusion of the middle cerebral artery. At 0.25 hours after occlusion of the middle cerebral artery, diffusion-weighted MRI displayed a high signal; within 2 hours, the relative apparent diffusion coefficient decreased markedly, aquaporin-4 expression increased rapidly, and intracellular edema was obviously aggravated; at 4 and 6 hours, the relative apparent diffusion coefficient slowly returned to control levels, aquaporin-4 expression slightly increased, and angioedema was observed. In the RNA interference group, during 0.25–6 hours after injection of siRNA- aquaporin-4 solution, the relative apparent diffusion coefficient slightly fluctuated and aquaporin-4 expression was upregulated; during 0.5–4 hours, the relative apparent diffusion coefficient was significantly higher, while aquaporin-4 expression was significantly lower when compared with the control group, and intracellular edema was markedly reduced; at 0.25 and 6 hours, the relative apparent diffusion coefficient and aquaporin-4 expression were similar when compared with the control group; obvious angioedema remained at 6 hours. Pearson's correlation test results showed that aquaporin-4 expression was negatively correlated with the apparent diffusion coefficient (r = −0.806, P < 0.01). These findings suggest that upregulated aquaporin-4 expression is likely to be the main molecular mechanism of intracellular edema and may be the molecular basis for decreased relative apparent diffusion coefficient. Aquaporin-4 gene interference can effectively inhibit the upregulation of aquaporin-4 expression during the stage of intracellular edema with time-effectiveness. Moreover, diffusion-weighted MRI can accurately detect intracellular edema. PMID:25657707

Linus cycle calculations including plasma transport and resistive flux loss in an incompressible liner

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

Quimby, D.C.; Hoffman, A.L.; Vlases, G.C.

1980-08-01

In the LINUS fusion reactor concept, a rotating liquid metal liner is used for reversible mechanical compression of thermonuclear plasmas, where a vacuum field buffer zone is used between the plasma and wall to reduce transport losses. A one-dimensional plasma transport and burn code, including incompressible liner dynamics with heat transfer and temperature dependent flux diffusion in the liquid metal, is used to model LINUS cycles. The effects of compressibility are treated as a perturbation. Numerical coefficients are derived for simple LINUS scaling laws. The particular case of plasma contact with the liquid metal is studied to determine the effectmore » on LINUS performance.« less

Dark field differential dynamic microscopy enables accurate characterization of the roto-translational dynamics of bacteria and colloidal clusters

NASA Astrophysics Data System (ADS)

Cerbino, Roberto; Piotti, Davide; Buscaglia, Marco; Giavazzi, Fabio

2018-01-01

Micro- and nanoscale objects with anisotropic shape are key components of a variety of biological systems and inert complex materials, and represent fundamental building blocks of novel self-assembly strategies. The time scale of their thermal motion is set by their translational and rotational diffusion coefficients, whose measurement may become difficult for relatively large particles with small optical contrast. Here we show that dark field differential dynamic microscopy is the ideal tool for probing the roto-translational Brownian motion of anisotropic shaped particles. We demonstrate our approach by successful application to aqueous dispersions of non-motile bacteria and of colloidal aggregates of spherical particles.

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

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

Wang, J. F.; Ma, Q. M.; Song, T.

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

The Theory of Propellers I : Determination of the Circulation Function and the Mass Coefficient for Dual-Rotating Propellers

NASA Technical Reports Server (NTRS)

Theodorsen, Theodore

1944-01-01

Values of the circulation function have been obtained for dual-rotating propellers. Numerical values are given for four, eight, and twelve-blade dual-rotating propellers and for advance ratios from 2 to about 6. In addition, the circulation function has been determine for single-rotating propellers for the higher values of the advance ratio. The mass coefficient, another quantity of significance in propeller theory, has been introduced.

Coupled Protein Diffusion and Folding in the Cell

PubMed Central

Guo, Minghao; Gelman, Hannah; Gruebele, Martin

2014-01-01

When a protein unfolds in the cell, its diffusion coefficient is affected by its increased hydrodynamic radius and by interactions of exposed hydrophobic residues with the cytoplasmic matrix, including chaperones. We characterize protein diffusion by photobleaching whole cells at a single point, and imaging the concentration change of fluorescent-labeled protein throughout the cell as a function of time. As a folded reference protein we use green fluorescent protein. The resulting region-dependent anomalous diffusion is well characterized by 2-D or 3-D diffusion equations coupled to a clustering algorithm that accounts for position-dependent diffusion. Then we study diffusion of a destabilized mutant of the enzyme phosphoglycerate kinase (PGK) and of its stable control inside the cell. Unlike the green fluorescent protein control's diffusion coefficient, PGK's diffusion coefficient is a non-monotonic function of temperature, signaling ‘sticking’ of the protein in the cytosol as it begins to unfold. The temperature-dependent increase and subsequent decrease of the PGK diffusion coefficient in the cytosol is greater than a simple size-scaling model suggests. Chaperone binding of the unfolding protein inside the cell is one plausible candidate for even slower diffusion of PGK, and we test the plausibility of this hypothesis experimentally, although we do not rule out other candidates. PMID:25436502

Coupled protein diffusion and folding in the cell.

PubMed

Guo, Minghao; Gelman, Hannah; Gruebele, Martin

2014-01-01

When a protein unfolds in the cell, its diffusion coefficient is affected by its increased hydrodynamic radius and by interactions of exposed hydrophobic residues with the cytoplasmic matrix, including chaperones. We characterize protein diffusion by photobleaching whole cells at a single point, and imaging the concentration change of fluorescent-labeled protein throughout the cell as a function of time. As a folded reference protein we use green fluorescent protein. The resulting region-dependent anomalous diffusion is well characterized by 2-D or 3-D diffusion equations coupled to a clustering algorithm that accounts for position-dependent diffusion. Then we study diffusion of a destabilized mutant of the enzyme phosphoglycerate kinase (PGK) and of its stable control inside the cell. Unlike the green fluorescent protein control's diffusion coefficient, PGK's diffusion coefficient is a non-monotonic function of temperature, signaling 'sticking' of the protein in the cytosol as it begins to unfold. The temperature-dependent increase and subsequent decrease of the PGK diffusion coefficient in the cytosol is greater than a simple size-scaling model suggests. Chaperone binding of the unfolding protein inside the cell is one plausible candidate for even slower diffusion of PGK, and we test the plausibility of this hypothesis experimentally, although we do not rule out other candidates.

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

PubMed

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

2014-10-01

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

Determination of the diffusion coefficient and phase-transfer rate parameter in LaNi{sub 5} and MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using microelectrodes

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

Lundqvist, A.; Lindbergh, G.

1998-11-01

A potential-step method for determining the diffusion coefficient and phase-transfer parameter in metal hydrides by using microelectrodes was investigated. It was shown that a large potential step is not enough to ensure a completely diffusion-limited mass transfer if a surface-phase transfer reaction takes place at a finite rate. It was shown, using a kinetic expression for the surface phase-transfer reaction, that the slope of the logarithm of the current vs. time curve will be constant both in the case of the mass-transfer limited by diffusion or by diffusion and a surface-phase transfer. The diffusion coefficient and phase-transfer rate parameter weremore » accurately determined for MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using a fit to the whole transient. The diffusion coefficient was found to be (1.3 {+-} 0.3) {times} 10{sup {minus}13} m{sup 2}/s. The fit was good and showed that a pure diffusion model was not enough to explain the observed transient. The diffusion coefficient and phase-transfer rate parameter were also estimated for pure LaNi{sub 5}. A fit of the whole curve showed that neither a pure diffusion model nor a model including phase transfer could explain the whole transient.« less

Determination of diffusion coefficients of carbon dioxide in water between 268 and 473 K in a high-pressure capillary optical cell with in situ Raman spectroscopic measurements

USGS Publications Warehouse

Lu, Wanjun; Guo, Huirong; Chou, I.-Ming; Burruss, R.C.; Li, Lanlan

2013-01-01

Accurate values of diffusion coefficients for carbon dioxide in water and brine at reservoir conditions are essential to our understanding of transport behavior of carbon dioxide in subsurface pore space. However, the experimental data are limited to conditions at low temperatures and pressures. In this study, diffusive transfer of carbon dioxide in water at pressures up to 45 MPa and temperatures from 268 to 473 K was observed within an optical capillary cell via time-dependent Raman spectroscopy. Diffusion coefficients were estimated by the least-squares method for the measured variations in carbon dioxide concentration in the cell at various sample positions and time. At the constant pressure of 20 MPa, the measured diffusion coefficients of carbon dioxide in water increase with increasing temperature from 268 to 473 K. The relationship between diffusion coefficient of carbon dioxide in water [D(CO2) in m2/s] and temperature (T in K) was derived with Speedy–Angell power-law approach as: D(CO2)=D0[T/Ts-1]m where D0 = 13.942 × 10−9 m2/s, Ts = 227.0 K, and m = 1.7094. At constant temperature, diffusion coefficients of carbon dioxide in water decrease with pressure increase. However, this pressure effect is rather small (within a few percent).

Entropy-scaling laws for diffusion coefficients in liquid metals under high pressures

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

Cao, Qi-Long, E-mail: qlcao@mail.ustc.edu.cn; Shao, Ju-Xiang; Wang, Fan-Hou, E-mail: eatonch@gmail.com

2015-04-07

Molecular dynamic simulations on the liquid copper and tungsten are used to investigate the empirical entropy-scaling laws D{sup *}=A exp(BS{sub ex}), proposed independently by Rosenfeld and Dzugutov for diffusion coefficient, under high pressure conditions. We show that the scaling laws hold rather well for them under high pressure conditions. Furthermore, both the original diffusion coefficients and the reduced diffusion coefficients exhibit an Arrhenius relationship D{sub M}=D{sub M}{sup 0} exp(−E{sub M}/K{sub B}T), (M=un,R,D) and the activation energy E{sub M} increases with increasing pressure, the diffusion pre-exponential factors (D{sub R}{sup 0} and D{sub D}{sup 0}) are nearly independent of the pressure and element. Themore » pair correlation entropy, S{sub 2}, depends linearly on the reciprocal temperature S{sub 2}=−E{sub S}/T, and the activation energy, E{sub S}, increases with increasing pressure. In particular, the ratios of the activation energies (E{sub un}, E{sub R}, and E{sub D}) obtained from diffusion coefficients to the activation energy, E{sub S}, obtained from the entropy keep constants in the whole pressure range. Therefore, the entropy-scaling laws for the diffusion coefficients and the Arrhenius law are linked via the temperature dependence of entropy.« less

Solute diffusion in liquid metals

NASA Technical Reports Server (NTRS)

Bhat, B. N.

1973-01-01

A gas model of diffusion in liquid metals is presented. In this model, ions of liquid metals are assumed to behave like the molecules in a dense gas. Diffusion coefficient of solute is discussed with reference to its mass, ionic size, and pair potential. The model is applied to the case of solute diffusion in liquid silver. An attempt was made to predict diffusion coefficients of solutes with reasonable accuracy.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: influence of matrix porosity, matrix permeability, and fracture coating minerals.

PubMed

Reimus, Paul W; Callahan, Timothy J; Ware, S Doug; Haga, Marc J; Counce, Dale A

2007-08-15

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ((3)HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient (D(m)/D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of (D(m)/D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log(D(m)/D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log(D(m)/D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: Influence of matrix porosity, matrix permeability, and fracture coating minerals

NASA Astrophysics Data System (ADS)

Reimus, Paul W.; Callahan, Timothy J.; Ware, S. Doug; Haga, Marc J.; Counce, Dale A.

2007-08-01

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ( 3HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient ( Dm/ D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of ( Dm/ D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log( Dm/ D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log( Dm/ D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Photon diffusion coefficient in scattering and absorbing media.

PubMed

Pierrat, Romain; Greffet, Jean-Jacques; Carminati, Rémi

2006-05-01

We present a unified derivation of the photon diffusion coefficient for both steady-state and time-dependent transport in disordered absorbing media. The derivation is based on a modal analysis of the time-dependent radiative transfer equation. This approach confirms that the dynamic diffusion coefficient is given by the random-walk result D = cl(*)/3, where l(*) is the transport mean free path and c is the energy velocity, independent of the level of absorption. It also shows that the diffusion coefficient for steady-state transport, often used in biomedical optics, depends on absorption, in agreement with recent theoretical and experimental works. These two results resolve a recurrent controversy in light propagation and imaging in scattering media.

Molecular dynamics simulation of solute diffusion in Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Kimura, Y.; Hirota, N.

We performed a molecular dynamics (MD) simulation for a system of 5 solute molecules in 495 solvent molecules interacting through the Lennard-Jones (LJ) 12-6 potential, in order to study solvent density effects on the diffusion coefficients in supercritical fluids. The effects of the size of the solute and the strength of the solute-solvent attractive interaction on the diffusion coefficient of the solute were examined. The diffusion coefficients of the solute molecules were calculated at T = 1.5 (in the LJ reduced unit), slightly above the critical temperature, from rho = 0.1 to rho = 0.95, where rho is the number density in the LJ reduced unit. The memory function in the generalized Langevin equation was calculated, in order to know the molecular origin of the friction on a solute. The memory function is separated into fast and slow components. The former arises from the solute-solvent repulsive interaction, and is interpreted as collisional Enskog-like friction. The interaction strength dependence of the collisional friction is larger in the low- and medium-density regions, which is consistent with the 'clustering' picture, i.e., the local density enhancement due to the solute-solvent attractive interaction. However, the slow component of the memory function suppresses the effect of the local density on the diffusion coefficients, and as a result the effect of the attractive interaction is smaller on the diffusion coefficients than on the local density. Nonetheless, the solvent density dependence of the effect of the attraction on the diffusion coefficient varies with the local density, and it is concluded that the local density is the principal factor that determines the interaction strength dependence of the diffusion coefficient in the low- and medium-density regions (p < 0.6).

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

Sarman, Sten, E-mail: sarman@ownit.nu; Wang, Yong-Lei; Laaksonen, Aatto

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

[Lateral diffusion of saturated phosphatidylcholines in cholesterol-containing bilayers].

PubMed

Filippov, A V; Rudakova, M A; Oradd, G; Lindblom, J

2007-01-01

Lateral diffusion in oriented bilayers of saturated cholesterol-containing phosphatidylcholines, dipalmitoylphosphatidylcholine and dimyrilstoylphosphatidylcholine upon their limiting hydration has been studied by NMR with impulse gradient of magnetic field. For both systems, similar dependences of the coefficient of lateral diffusion on temperature and cholesterol concentration were observed, which agree with the phase diagram showing the presence of regions of ordered and unordered liquid-crystalline phases and a two-phase region. Under similar conditions, the coefficient of lateral diffusion for dipalmytoylphosphatidylcholine has lower values, which is in qualitative agreement with its greater molecular mass. A comparison of data for dipalmytoylphosphatidylcholine with the results obtained earlier for dipalmytoylsphyngomyelin/cholesterol under the same conditions shows, despite a similarity in phase diagrams, greater (two- to threefold) differences in the values of the coefficient of lateral diffusion and a different mode of dependence of the coefficient on cholesterol concentration. A comparison of data for dimyrilstoylphosphatidylcholine with the results obtained previously shows that the values of the coefficient of lateral diffusion and the mode of its dependence on cholesterol concentration coincide in the region of higher concentrations (more than 15 mole %) and differ in the region of lower concentrations (below 15 mole %). The discrepancies may be explained by different contents of water in the systems during the measurements. At a limiting hydration (more than 35%) of water, the coefficient of lateral diffusion decreases with increasing cholesterol concentration. If the content of water is about 25% (as a result of equilibrium hydration from vapors), the coefficient of lateral diffusion of phosphatidylcholine is probably independent of cholesterol concentration. This results from a denser packing of molecules in the bilayer at a lower water concentration, an effect that competes with the ordering effect of cholesterol.

A theoretical study of fluid forces on a centrifugal impeller rotating and whirling in a vaned diffuser

NASA Technical Reports Server (NTRS)

Tsujimoto, Yoshinobu; Acosta, Allan J.; Yoshida, Yoshiki

1989-01-01

The fluid forces on a centrifugal impeller rotating and whirling in a vaned diffuser are analyzed on the assumption that the number of impeller and diffuser vanes is so large that the flows are perfectly guided by the vanes. The flow is taken to be two dimensional, inviscid, and incompressible, but the effects of impeller and diffuser losses are taken into account. It is shown that the interaction with the vaned diffuser may cause destabilizing fluid forces. From these discussions, it is found that the whirling forces are closely related to the steady head-capacity characteristics of the impeller. This physical understanding of the whirling forces can be applied also to the cases with volute casings. At partial capacities, it is shown that the impeller forces change greatly when the flow rate and whirl velocity are near to the impeller or vaned diffuser attributed rotating stall onset capacity, and the stall propagation velocity, respectively. In such cases the impeller forces may become destabilizing for impeller whirl.

A novel multiple headspace extraction gas chromatographic method for measuring the diffusion coefficient of methanol in water and in olive oil.

PubMed

Zhang, Chun-Yun; Chai, Xin-Sheng

2015-03-13

A novel method for the determination of the diffusion coefficient (D) of methanol in water and olive oil has been developed. Based on multiple headspace extraction gas chromatography (MHE-GC), the methanol released from the liquid sample of interest in a closed sample vial was determined in a stepwise fashion. A theoretical model was derived to establish the relationship between the diffusion coefficient and the GC signals from MHE-GC measurements. The results showed that the present method has an excellent precision (RSD<1%) in the linear fitting procedure and good accuracy for the diffusion coefficients of methanol in both water and olive oil, when compared with data reported in the literature. The present method is simple and practical and can be a valuable tool for the determination of the diffusion coefficient of volatile analyte(s) into food simulants from food and beverage packaging material, both in research studies and in actual applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Prediction of stream volatilization coefficients

USGS Publications Warehouse

Rathbun, Ronald E.

1990-01-01

Equations are developed for predicting the liquid-film and gas-film reference-substance parameters for quantifying volatilization of organic solutes from streams. Molecular weight and molecular-diffusion coefficients of the solute are used as correlating parameters. Equations for predicting molecular-diffusion coefficients of organic solutes in water and air are developed, with molecular weight and molal volume as parameters. Mean absolute errors of prediction for diffusion coefficients in water are 9.97% for the molecular-weight equation, 6.45% for the molal-volume equation. The mean absolute error for the diffusion coefficient in air is 5.79% for the molal-volume equation. Molecular weight is not a satisfactory correlating parameter for diffusion in air because two equations are necessary to describe the values in the data set. The best predictive equation for the liquid-film reference-substance parameter has a mean absolute error of 5.74%, with molal volume as the correlating parameter. The best equation for the gas-film parameter has a mean absolute error of 7.80%, with molecular weight as the correlating parameter.

Hindered bacterial mobility in porous media flow enhances dispersion

NASA Astrophysics Data System (ADS)

Dehkharghani, Amin; Waisbord, Nicolas; Dunkel, Jörn; Guasto, Jeffrey

2017-11-01

Swimming bacteria live in porous environments characterized by dynamic fluid flows, where they play a crucial role in processes ranging from the bioremediation to the spread of infections. We study bacterial transport in a quasi-two-dimensional porous microfluidic device, which is complemented by Langevin simulations. The cell trajectories reveal filamentous patterns of high cell concentration, which result from the accumulation of bacteria in the high-shear regions of the flow and their subsequent advection. Moreover, the effective diffusion coefficient of the motile bacteria is severely hindered in the transverse direction to the flow due to decorrelation of the cells' persistent random walk by shear-induced rotation. The hindered lateral diffusion has the surprising consequence of strongly enhancing the longitudinal bacterial transport through a dispersion effect. These results demonstrate the significant role of the flow and geometry in bacterial transport through porous media with potential implications for understanding ecosystem dynamics and engineering bioreactors. NSF CBET-1511340, NSF CAREER-1554095.

Dissipative particle dynamics study of velocity autocorrelation function and self-diffusion coefficient in terms of interaction potential strength

NASA Astrophysics Data System (ADS)

Zohravi, Elnaz; Shirani, Ebrahim; Pishevar, Ahmadreza; Karimpour, Hossein

2018-07-01

This research focuses on numerically investigating the self-diffusion coefficient and velocity autocorrelation function (VACF) of a dissipative particle dynamics (DPD) fluid as a function of the conservative interaction strength. Analytic solutions to VACF and self-diffusion coefficients in DPD were obtained by many researchers in some restricted cases including ideal gases, without the account of conservative force. As departure from the ideal gas conditions are accentuated with increasing the relative proportion of conservative force, it is anticipated that the VACF should gradually deviate from its normally expected exponentially decay. This trend is confirmed through numerical simulations and an expression in terms of the conservative force parameter, density and temperature is proposed for the self-diffusion coefficient. As it concerned the VACF, the equivalent Langevin equation describing Brownian motion of particles with a harmonic potential is adapted to the problem and reveals an exponentially decaying oscillatory pattern influenced by the conservative force parameter, dissipative parameter and temperature. Although the proposed model for obtaining the self-diffusion coefficient with consideration of the conservative force could not be verified due to computational complexities, nonetheless the Arrhenius dependency of the self-diffusion coefficient to temperature and pressure permits to certify our model over a definite range of DPD parameters.

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

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

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

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

Diffusion heterogeneity tensor MRI (?-Dti): mathematics and initial applications in spinal cord regeneration after trauma - biomed 2009.

PubMed

Ellington, Benjamin M; Schmit, Brian D; Gourab, Krishnaj; Sieber-Blum, Maya; Hu, Yao F; Schmainda, Kathleen M

2009-01-01

Diffusion weighted magnetic resonance imaging (DWI) is a powerful tool for evaluation of microstructural anomalies in numerous central nervous system pathologies. Diffusion tensor imaging (DTI) allows for the magnitude and direction of water self diffusion to be estimated by sampling the apparent diffusion coefficient (ADC) in various directions. Clinical DWI and DTI performed at a single level of diffusion weighting, however, does not allow for multiple diffusion compartments to be elicited. Furthermore, assumptions made regarding the precise number of diffusion compartments intrinsic to the tissue of interest have resulted in a lack of consensus between investigations. To overcome these challenges, a stretched-exponential model of diffusion was applied to examine the diffusion coefficient and "heterogeneity index" within highly compartmentalized brain tumors. The purpose of the current study is to expand on the stretched-exponential model of diffusion to include directionality of both diffusion heterogeneity and apparent diffusion coefficient. This study develops the mathematics of this new technique along with an initial application in quantifying spinal cord regeneration following acute injection of epidermal neural crest stem cell (EPI-NCSC) grafts.

Determination of diffusion coefficients and diffusion characteristics for chlorferon and diethylthiophosphate in Ca-alginate gel beads.

PubMed

Ha, Jiyeon; Engler, Cady R; Lee, Seung Jae

2008-07-01

Diffusion characteristics of chlorferon and diethylthiophosphate (DETP) in Ca-alginate gel beads were studied to assist in designing and operating bioreactor systems. Diffusion coefficients for chlorferon and DETP in Ca-alginate gel beads determined at conditions suitable for biodegradation studies were 2.70 x 10(-11) m(2)/s and 4.28 x 10(-11) m(2)/s, respectively. Diffusivities of chlorferon and DETP were influenced by several factors, including viscosity of the bulk solution, agitation speed, and the concentrations of diffusing substrate and immobilized cells. Diffusion coefficients increased with increasing agitation speed, probably due to poor mixing at low speed and some attrition of beads at high speeds. Diffusion coefficients also increased with decreasing substrate concentration. Increased cell concentration in the gel beads caused lower diffusivity. Theoretical models to predict diffusivities as a function of cell weight fraction overestimated the effective diffusivities for both chlorferon and DETP, but linear relations between effective diffusivity and cell weight fraction were derived from experimental data. Calcium-alginate gel beads with radii of 1.65-1.70 mm used in this study were not subject to diffusional limitations: external mass transfer resistances were negligible based on Biot number calculations and effectiveness factors indicated that internal mass transfer resistance was negligible. Therefore, the degradation rates of chlorferon and DETP inside Ca-alginate gel beads were reaction-limited. (c) 2007 Wiley Periodicals, Inc.

Diffusion coefficients of water in biobased hydrogel polymer matrices by nuclear magnetic resonance imaging

USDA-ARS?s Scientific Manuscript database

The diffusion coefficient of water in biobased hydrogels were measured utilizing a simple NMR method. This method tracks the migration of deuterium oxide through imaging data that is fit to a diffusion equation. The results show that a 5 wt% soybean oil based hydrogel gives aqueous diffusion of 1.37...

Portable vapor diffusion coefficient meter

DOEpatents

Ho, Clifford K [Albuquerque, NM

2007-06-12

An apparatus for measuring the effective vapor diffusion coefficient of a test vapor diffusing through a sample of porous media contained within a test chamber. A chemical sensor measures the time-varying concentration of vapor that has diffused a known distance through the porous media. A data processor contained within the apparatus compares the measured sensor data with analytical predictions of the response curve based on the transient diffusion equation using Fick's Law, iterating on the choice of an effective vapor diffusion coefficient until the difference between the predicted and measured curves is minimized. Optionally, a purge fluid can forced through the porous media, permitting the apparatus to also measure a gas-phase permeability. The apparatus can be made lightweight, self-powered, and portable for use in the field.

Communication: Coordinate-dependent diffusivity from single molecule trajectories

NASA Astrophysics Data System (ADS)

Berezhkovskii, Alexander M.; Makarov, Dmitrii E.

2017-11-01

Single-molecule observations of biomolecular folding are commonly interpreted using the model of one-dimensional diffusion along a reaction coordinate, with a coordinate-independent diffusion coefficient. Recent analysis, however, suggests that more general models are required to account for single-molecule measurements performed with high temporal resolution. Here, we consider one such generalization: a model where the diffusion coefficient can be an arbitrary function of the reaction coordinate. Assuming Brownian dynamics along this coordinate, we derive an exact expression for the coordinate-dependent diffusivity in terms of the splitting probability within an arbitrarily chosen interval and the mean transition path time between the interval boundaries. This formula can be used to estimate the effective diffusion coefficient along a reaction coordinate directly from single-molecule trajectories.

Diffusion of organic pollutants within a biofilm in porous media

NASA Astrophysics Data System (ADS)

Fan, Chihhao; Kao, Chen-Fei; Liu, You-Hsi

2017-04-01

The occurrence of aquatic pollution is an inevitable environmental impact resulting from human civilization and societal advancement. Either from the natural or anthropogenic sources, the aqueous contaminants enter the natural environment and aggravate its quality. To assure the aquatic environment quality, the attached-growth biological degradation is often applied to removing organic contaminants by introducing contaminated water into a porous media which is covered by microorganism. Additionally, many natural aquatic systems also form such similar mechanism to increase their self-purification capability. To better understand this transport phenomenon and degradation mechanism in the biofilm for future application, the mathematic characterization of organic contaminant diffusion within the biofilm requires further exploration. The present study aimed to formulate a mathematic representation to quantify the diffusion of the organic contaminant in the biofilm. The BOD was selected as the target contaminant. A series of experiments were conducted to quantify the BOD diffusion in the biofilm under the conditions of influent BOD variation from 50 to 300 mg/L, COD:N:P ratios of 100:5:1 and 100:15:3, with or without auxiliary aeration. For diffusion coefficient calculation, the boundary condition of zero diffusion at the interface between microbial phase and contact media was assumed. With the principle of conservation of mass, the removed contaminants equal those that diffuse into the biofilm, and eq 1 results, and the diffusion coefficient (i.e., eq 2) can be solved through calculus with equations from table of integral. ∂2Sf- Df ∂z2 = Rf (1) --(QSin--QSout)2Y--- Df = 2μmaxxf(Sb + Ks ln-Ks-) Sb+Ks (2) Using the obtained experimental data, the diffusion coefficient was calculated to be 2.02*10-6 m2/d with influent COD of 50 mg/L at COD:N:P ratio of 100:5:1 with aeration, and this coefficient increased to 6.02*10-6 m2/d as the influent concentration increased to 300 mg/L. Meanwhile, the diffusion coefficient decreased to 2.61*10-7 m2/d as the retention time increased to 3 hours. Generally, the variation in diffusion coefficients between different COD:N:P ratios exhibits similar pattern with a slight decrease for the ratio of 100:15:3. The difference in diffusion coefficients between 1 and 2 hours was apparently greater than that between 2 and 3 hours, implying the diffusion was a critical factor for contaminant removal for the treatment condition with retention time of 1 hour or less, because higher retention time leads to better microbial degradation due to sufficient contact time for biological reactions. For 1 hour retention time, the increase in diffusion coefficient becomes limited as the influent COD concentration was equal to or above 150 mg/L. These obtained diffusion coefficients were applied to estimating the treatment efficiency for real domestic sewage. The result was found that the estimated effluent BOD concentrations were quite comparable to that obtained through experimental measurements.

NMR investigation of water diffusion in different biofilm structures.

PubMed

Herrling, Maria P; Weisbrodt, Jessica; Kirkland, Catherine M; Williamson, Nathan H; Lackner, Susanne; Codd, Sarah L; Seymour, Joseph D; Guthausen, Gisela; Horn, Harald

2017-12-01

Mass transfer in biofilms is determined by diffusion. Different mostly invasive approaches have been used to measure diffusion coefficients in biofilms, however, data on heterogeneous biomass under realistic conditions is still missing. To non-invasively elucidate fluid-structure interactions in complex multispecies biofilms pulsed field gradient-nuclear magnetic resonance (PFG-NMR) was applied to measure the water diffusion in five different types of biomass aggregates: one type of sludge flocs, two types of biofilm, and two types of granules. Data analysis is an important issue when measuring heterogeneous systems and is shown to significantly influence the interpretation and understanding of water diffusion. With respect to numerical reproducibility and physico-chemical interpretation, different data processing methods were explored: (bi)-exponential data analysis and the Γ distribution model. Furthermore, the diffusion coefficient distribution in relation to relaxation was studied by D-T 2 maps obtained by 2D inverse Laplace transform (2D ILT). The results show that the effective diffusion coefficients for all biofilm samples ranged from 0.36 to 0.96 relative to that of water. NMR diffusion was linked to biofilm structure (e.g., biomass density, organic and inorganic matter) as observed by magnetic resonance imaging and to traditional biofilm parameters: diffusion was most restricted in granules with compact structures, and fast diffusion was found in heterotrophic biofilms with fluffy structures. The effective diffusion coefficients in the biomass were found to be broadly distributed because of internal biomass heterogeneities, such as gas bubbles, precipitates, and locally changing biofilm densities. Thus, estimations based on biofilm bulk properties in multispecies systems can be overestimated and mean diffusion coefficients might not be sufficiently informative to describe mass transport in biofilms and the near bulk. © 2017 Wiley Periodicals, Inc.

Experimental Determination of Infrared Extinction Coefficients of Interplanetary Dust Particles

NASA Technical Reports Server (NTRS)

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

1998-01-01

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

Diffusion of neutral and ionic species in charged membranes: boric acid, arsenite, and water.

PubMed

Goli, Esmaiel; Hiemstra, Tjisse; Van Riemsdijk, Willem H; Rahnemaie, Rasoul; Malakouti, Mohammad Jafar

2010-10-15

Dynamic ion speciation using DMT (Donnan membrane technique) requires insight into the physicochemical characteristics of diffusion in charged membranes (tortuosity, local diffusion coefficients) as well as ion accumulation. The latter can be precluded by studying the diffusion of neutral species, such as boric acid, B(OH)₃⁰(aq), arsenite, As(OH)₃⁰(aq), or water. In this study, the diffusion rate of B(OH)₃⁰ has been evaluated as a function of the concentration, pH, and ionic strength. The rate is linearly dependent on the concentration of solely the neutral species, without a significant contribution of negatively charged species such as B(OH)₄⁻, present at high pH. A striking finding is the very strong effect (factor of ~10) of the type of cation (K(+), Na(+), Ca(2+), Mg(2+), Al(3+), and H(+)) on the diffusion coefficient of B(OH)₃⁰ and also As(OH)₃⁰. The decrease of the diffusion coefficient can be rationalized as an enhancement of the mean viscosity of the confined solution in the membrane. The diffusion coefficients can be described by a semiempirical relationship, linking the mean viscosity of the confined solute of the membrane to the viscosity of the free solution. In proton-saturated membranes, as used in fuel cells, viscosity is relatively more enhanced; i.e., a stronger water network is formed. Extraordinarily, our B(OH)₃-calibrated model (in HNO₃) correctly predicts the reported diffusion coefficient of water (D(H₂O)), measured with ¹H NMR and quasi-elastic neutron scattering in H(+)-Nafion membranes. Upon drying these membranes, the local hydronium, H(H₂O)(n)(+), concentration and corresponding viscosity increase, resulting in a severe reduction of the diffusion coefficient (D(H₂O) ≈ 5-50 times), in agreement with the model. The present study has a second goal, i.e., development of the methodology for measuring the free concentration of neutral species in solution. Our data suggest that the free concentration can be measured with DMT in natural systems if one accounts for the variation in the cation composition of the membrane and corresponding viscosity/diffusion coefficient.

A plasma rotation control scheme for NSTX and NSTX-U

NASA Astrophysics Data System (ADS)

Goumiri, Imene

2016-10-01

Plasma rotation has been proven to play a key role in stabilizing large scale instabilities and improving plasma confinement by suppressing micro-turbulence. A model-based feedback system which controls the plasma rotation profile on the National Spherical Torus Experiment (NSTX) and its upgrade (NSTX-U) is presented. The first part of this work uses experimental measurements from NSTX as a starting point and models the control of plasma rotation using two different types of actuation: momentum from injected neutral beams and neoclassical toroidal viscosity generated by three-dimensional applied magnetic fields. Whether based on the data-driven model for NSTX or purely predictive modeling for NSTX-U, a reduced order model based feedback controller was designed. Predictive simulations using the TRANSP plasma transport code with the actuator input determined by the controller (controller-in-the-loop) show that the controller drives the plasma's rotation to the desired profiles in less than 100 ms given practical constraints on the actuators and the available real-time rotation measurements. This is the first time that TRANSP has been used as a plasma in simulator in a closed feedback loop test. Another approach to control simultaneously the toroidal rotation profile as well as βN is then shown for NSTX-U. For this case, the neutral beams (actuators) have been augmented in the modeling to match the upgrade version which spread the injection throughout the edge of the plasma. Control robustness in stability and performance has then been tested and used to predict the limits of the resulting controllers when the energy confinement time (τE) and the momentum diffusivity coefficient (χϕ) vary.

Kinetic modeling of ultrasound-assisted extraction of phenolic compounds from grape marc: influence of acoustic energy density and temperature.

PubMed

Tao, Yang; Zhang, Zhihang; Sun, Da-Wen

2014-07-01

The effects of acoustic energy density (6.8-47.4 W/L) and temperature (20-50 °C) on the extraction yields of total phenolics and tartaric esters during ultrasound-assisted extraction from grape marc were investigated in this study. The ultrasound treatment was performed in a 25-kHz ultrasound bath system and the 50% aqueous ethanol was used as the solvent. The initial extraction rate and final extraction yield increased with the increase of acoustic energy density and temperature. The two site kinetic model was used to simulate the kinetics of extraction process and the diffusion model based on the Fick's second law was employed to determine the effective diffusion coefficient of phenolics in grape marc. Both models gave satisfactory quality of data fit. The diffusion process was divided into one fast stage and one slow stage and the diffusion coefficients in both stages were calculated. Within the current experimental range, the diffusion coefficients of total phenolics and tartaric esters for both diffusion stages increased with acoustic energy density. Meanwhile, the rise of temperature also resulted in the increase of diffusion coefficients of phenolics except the diffusion coefficient of total phenolics in the fast stage, the value of which being the highest at 40 °C. Moreover, an empirical equation was suggested to correlate the effective diffusion coefficient of phenolics in grape marc with acoustic energy density and temperature. In addition, the performance comparison of ultrasound-assisted extraction and convention methods demonstrates that ultrasound is an effective and promising technology to extract bioactive substances from grape marc. Copyright © 2014 Elsevier B.V. All rights reserved.

Understanding and Predicting Profile Structure and Parametric Scaling of Intrinsic Rotation

NASA Astrophysics Data System (ADS)

Wang, Weixing

2016-10-01

It is shown for the first time that turbulence-driven residual Reynolds stress can account for both the shape and magnitude of the observed intrinsic toroidal rotation profile. Nonlinear, global gyrokinetic simulations using GTS of DIII-D ECH plasmas indicate a substantial ITG fluctuation-induced non-diffusive momentum flux generated around a mid-radius-peaked intrinsic toroidal rotation profile. The non-diffusive momentum flux is dominated by the residual stress with a negligible contribution from the momentum pinch. The residual stress profile shows a robust anti-gradient, dipole structure in a set of ECH discharges with varying ECH power. Such interesting features of non-diffusive momentum fluxes, in connection with edge momentum sources and sinks, are found to be critical to drive the non-monotonic core rotation profiles in the experiments. Both turbulence intensity gradient and zonal flow ExB shear are identified as major contributors to the generation of the k∥-asymmetry needed for the residual stress generation. By balancing the residual stress and the momentum diffusion, a self-organized, steady-state rotation profile is calculated. The predicted core rotation profiles agree well with the experimentally measured main-ion toroidal rotation. The validated model is further used to investigate the characteristic dependence of global rotation profile structure in the multi-dimensional parametric space covering turbulence type, q-profile structure and collisionality with the goal of developing physics understanding needed for rotation profile control and optimization. Interesting results obtained include intrinsic rotation reversal induced by ITG-TEM transition in flat-q profile regime and by change in q-profile from weak to normal shear.. Fluctuation-generated poloidal Reynolds stress is also shown to significantly modify the neoclassical poloidal rotation in a way consistent with experimental observations. Finally, the first-principles-based model is applied to studying the ρ * -scaling and predicting rotations in ITER regime. Work supported by U.S. DOE Contract DE-AC02-09-CH11466.

Dual Rotating Rake Measurements of Higher-Order Duct Modes: Validation Using Experimental and Numerical Data

NASA Technical Reports Server (NTRS)

Dahl, Milo D.; Hixon, Duane R.; Sutliff, Daniel L.

2018-01-01

A rotating rake mode measurement system was designed to measure acoustic duct modes generated by a fan stage. After analysis of the measured data, the mode coefficient amplitudes and phases were quantified. Early studies using this system found that mode power levels computed from rotating rake measured data would agree with the far-field power levels. However, this agreement required that the sound from the noise sources within the duct propagated outward from the duct exit without reflection and previous studies suggested conditions could exist where significant reflections could occur. This paper shows that mounting a second rake to the rotating system, with an offset in both the axial and the azimuthal directions, measures the data necessary to determine the modes propagating in both directions within a duct. The rotating rake data analysis technique was extended to include the data measured by the second rake. The analysis resulted in a set of circumferential mode coefficients at each of the two rake microphone locations. Radial basis functions were then least-squares fit to this data to obtain the radial mode coefficients for the modes propagating in both directions within the duct while accounting for the presence of evanescent modes. The validation of the dual-rotating-rake measurements was conducted using data from a combination of experiments and numerical calculations to compute reflection coefficients and other mode coefficient ratios. Compared to results from analytical and numerical computations, the results from dual-rotating-rake measured data followed the expected trends when frequency, mode number, and duct termination geometry were changed.

Breast Cancer: Diffusion Kurtosis MR Imaging-Diagnostic Accuracy and Correlation with Clinical-Pathologic Factors.

PubMed

Sun, Kun; Chen, Xiaosong; Chai, Weimin; Fei, Xiaochun; Fu, Caixia; Yan, Xu; Zhan, Ying; Chen, Kemin; Shen, Kunwei; Yan, Fuhua

2015-10-01

To assess diagnostic accuracy with diffusion kurtosis imaging (DKI) in patients with breast lesions and to evaluate the potential association between DKI-derived parameters and breast cancer clinical-pathologic factors. Institutional review board approval and written informed consent were obtained. Data from 97 patients (mean age ± standard deviation, 45.7 years ± 13.1; range, 19-70 years) with 98 lesions (57 malignant and 41 benign) who were treated between January 2014 and April 2014 were retrospectively analyzed. DKI (with b values of 0-2800 sec/mm(2)) and conventional diffusion-weighted imaging data were acquired. Kurtosis and diffusion coefficients from DKI and apparent diffusion coefficients from diffusion-weighted imaging were measured by two radiologists. Student t test, Wilcoxon signed-rank test, Jonckheere-Terpstra test, receiver operating characteristic curves, and Spearman correlation were used for statistical analysis. Kurtosis coefficients were significantly higher in the malignant lesions than in the benign lesions (1.05 ± 0.22 vs 0.65 ± 0.11, respectively; P < .0001). Diffusivity and apparent diffusion coefficients in the malignant lesions were significantly lower than those in the benign lesions (1.13 ± 0.27 vs 1.97 ± 0.33 and 1.02 ± 0.18 vs 1.48 ± 0.33, respectively; P < .0001). Significantly higher specificity for differentiation of malignant from benign lesions was shown with the use of kurtosis and diffusivity coefficients than with the use of apparent diffusion coefficients (83% [34 of 41] and 83% [34 of 41] vs 76% [31 of 41], respectively; P < .0001) with equal sensitivity (95% [54 of 57]). In patients with invasive breast cancer, kurtosis was positively correlated with tumor histologic grade (r = 0.75) and expression of the Ki-67 protein (r = 0.55). Diffusivity was negatively correlated with tumor histologic grades (r = -0.44) and Ki-67 expression (r = -0.46). DKI showed higher specificity than did conventional diffusion-weighted imaging for assessment of benign and malignant breast lesions. Patients with grade 3 breast cancer or tumors with high expression of Ki-67 were associated with higher kurtosis and lower diffusivity coefficients; however, this association must be confirmed in prospective studies. (©) RSNA, 2015 Online supplemental material is available for this article.

Vortex Generators in a Streamline-Traced, External-Compression Supersonic Inlet

NASA Technical Reports Server (NTRS)

Baydar, Ezgihan; Lu, Frank K.; Slater, John W.; Trefny, Charles J.

2017-01-01

Vortex generators within a streamline-traced, external-compression supersonic inlet for Mach 1.66 were investigated to determine their ability to increase total pressure recovery and reduce total pressure distortion. The vortex generators studied were rectangular vanes arranged in counter-rotating and co-rotating arrays. The vane geometric factors of interest included height, length, spacing, angle-of-incidence, and positions upstream and downstream of the inlet terminal shock. The flow through the inlet was simulated numerically through the solution of the steady-state, Reynolds-averaged Navier-Stokes equations on multi-block, structured grids using the Wind-US flow solver. The vanes were simulated using a vortex generator model. The inlet performance was characterized by the inlet total pressure recovery and the radial and circumferential total pressure distortion indices at the engine face. Design of experiments and statistical analysis methods were applied to quantify the effect of the geometric factors of the vanes and search for optimal vane arrays. Co-rotating vane arrays with negative angles-of-incidence positioned on the supersonic diffuser were effective in sweeping low-momentum flow from the top toward the sides of the subsonic diffuser. This distributed the low-momentum flow more evenly about the circumference of the subsonic diffuser and reduced distortion. Co-rotating vane arrays with negative angles-of-incidence or counter-rotating vane arrays positioned downstream of the terminal shock were effective in mixing higher-momentum flow with lower-momentum flow to increase recovery and decrease distortion. A strategy of combining a co-rotating vane array on the supersonic diffuser with a counter-rotating vane array on the subsonic diffuser was effective in increasing recovery and reducing distortion.

Research and Development of Methods for Estimating Physicochemical Properties of Organic Compounds of Environmental Concern

DTIC Science & Technology

1979-02-01

coefficient (at equilibrium) when hysteresis is apparent. 6. Coefficient n in Freundlich equation for 1/n soil or sediment adsorption isotherms ýX - KC . 7...Biodegradation Chemical structures cal clasaes (e.g., Diffusion Correlations phenols). General Diffusion coefficients Equations terms for organic...OF THE FATE AND TRANSPORT OF ORGANIC CHEMICALS Adsorption coefficients: K, n* from Freundlich equation + Desorption coefficients: K’*, n’* from

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

NASA Astrophysics Data System (ADS)

Sarman, Sten; Wang, Yong-Lei; Laaksonen, Aatto

2016-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Diffusion modulation of DNA by toehold exchange

NASA Astrophysics Data System (ADS)

Rodjanapanyakul, Thanapop; Takabatake, Fumi; Abe, Keita; Kawamata, Ibuki; Nomura, Shinichiro M.; Murata, Satoshi

2018-05-01

We propose a method to control the diffusion speed of DNA molecules with a target sequence in a polymer solution. The interaction between solute DNA and diffusion-suppressing DNA that has been anchored to a polymer matrix is modulated by the concentration of the third DNA molecule called the competitor by a mechanism called toehold exchange. Experimental results show that the sequence-specific modulation of the diffusion coefficient is successfully achieved. The diffusion coefficient can be modulated up to sixfold by changing the concentration of the competitor. The specificity of the modulation is also verified under the coexistence of a set of DNA with noninteracting base sequences. With this mechanism, we are able to control the diffusion coefficient of individual DNA species by the concentration of another DNA species. This methodology introduces a programmability to a DNA-based reaction-diffusion system.

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

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

Stefan-Maxwell Relations and Heat Flux with Anisotropic Transport Coefficients for Ionized Gases in a Magnetic Field with Application to the Problem of Ambipolar Diffusion

NASA Astrophysics Data System (ADS)

Kolesnichenko, A. V.; Marov, M. Ya.

2018-01-01

The defining relations for the thermodynamic diffusion and heat fluxes in a multicomponent, partially ionized gas mixture in an external electromagnetic field have been obtained by the methods of the kinetic theory. Generalized Stefan-Maxwell relations and algebraic equations for anisotropic transport coefficients (the multicomponent diffusion, thermal diffusion, electric and thermoelectric conductivity coefficients as well as the thermal diffusion ratios) associated with diffusion-thermal processes have been derived. The defining second-order equations are derived by the Chapman-Enskog procedure using Sonine polynomial expansions. The modified Stefan-Maxwell relations are used for the description of ambipolar diffusion in the Earth's ionospheric plasma (in the F region) composed of electrons, ions of many species, and neutral particles in a strong electromagnetic field.

Longitudinal nuclear spin relaxation of ortho- and para-hydrogen dissolved in organic solvents.

PubMed

Aroulanda, Christie; Starovoytova, Larisa; Canet, Daniel

2007-10-25

The longitudinal relaxation time of ortho-hydrogen (the spin isomer directly observable by NMR) has been measured in various organic solvents as a function of temperature. Experimental data are perfectly interpreted by postulating two mechanisms, namely intramolecular dipolar interaction and spin-rotation, with activation energies specific to these two mechanisms and to the solvent in which hydrogen is dissolved. This permits a clear separation of the two contributions at any temperature. Contrary to the self-diffusion coefficients at a given temperature, the rotational correlation times extracted from the dipolar relaxation contribution do not exhibit any definite trend with respect to solvent viscosity. Likewise, the spin-rotation correlation time obeys Hubbard's relation only in the case of hydrogen dissolved in acetone-d6, yielding in that case a spin-rotation constant in agreement with literature data. Concerning para-hydrogen, which is NMR-silent, the only feasible approach is to dissolve para-enriched hydrogen in these solvents and to follow the back-conversion of the para-isomer into the ortho-isomer. Experimentally, this conversion has been observed to be exponential, with a time constant assumed to be the relaxation time of the singlet state (the spin state of the para-isomer). A theory, based on intermolecular dipolar interactions, has been worked out for explaining the very large values of these relaxation times which appear to be solvent-dependent.

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

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

Dynamics of the DNA repair proteins WRN and BLM in the nucleoplasm and nucleoli.

PubMed

Bendtsen, Kristian Moss; Jensen, Martin Borch; May, Alfred; Rasmussen, Lene Juel; Trusina, Ala; Bohr, Vilhelm A; Jensen, Mogens H

2014-11-01

We have investigated the mobility of two EGFP-tagged DNA repair proteins, WRN and BLM. In particular, we focused on the dynamics in two locations, the nucleoli and the nucleoplasm. We found that both WRN and BLM use a "DNA-scanning" mechanism, with rapid binding-unbinding to DNA resulting in effective diffusion. In the nucleoplasm WRN and BLM have effective diffusion coefficients of 1.62 and 1.34 μm(2)/s, respectively. Likewise, the dynamics in the nucleoli are also best described by effective diffusion, but with diffusion coefficients a factor of ten lower than in the nucleoplasm. From this large reduction in diffusion coefficient we were able to classify WRN and BLM as DNA damage scanners. In addition to WRN and BLM we also classified other DNA damage proteins and found they all fall into one of two categories. Either they are scanners, similar to WRN and BLM, with very low diffusion coefficients, suggesting a scanning mechanism, or they are almost freely diffusing, suggesting that they interact with DNA only after initiation of a DNA damage response.

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

New method and installation for rapid determination of radon diffusion coefficient in various materials.

PubMed

Tsapalov, Andrey; Gulabyants, Loren; Livshits, Mihail; Kovler, Konstantin

2014-04-01

The mathematical apparatus and the experimental installation for the rapid determination of radon diffusion coefficient in various materials are developed. The single test lasts not longer than 18 h and allows testing numerous materials, such as gaseous and liquid media, as well as soil, concrete and radon-proof membranes, in which diffusion coefficient of radon may vary in an extremely wide range, from 1·10(-12) to 5·10(-5) m(2)/s. The uncertainty of radon diffusion coefficient estimation depends on the permeability of the sample and varies from about 5% (for the most permeable materials) to 40% (for less permeable materials, such as radon-proof membranes). Copyright © 2014. Published by Elsevier Ltd.

Rotating single-shot acquisition (RoSA) with composite reconstruction for fast high-resolution diffusion imaging.

PubMed

Wen, Qiuting; Kodiweera, Chandana; Dale, Brian M; Shivraman, Giri; Wu, Yu-Chien

2018-01-01

To accelerate high-resolution diffusion imaging, rotating single-shot acquisition (RoSA) with composite reconstruction is proposed. Acceleration was achieved by acquiring only one rotating single-shot blade per diffusion direction, and high-resolution diffusion-weighted (DW) images were reconstructed by using similarities of neighboring DW images. A parallel imaging technique was implemented in RoSA to further improve the image quality and acquisition speed. RoSA performance was evaluated by simulation and human experiments. A brain tensor phantom was developed to determine an optimal blade size and rotation angle by considering similarity in DW images, off-resonance effects, and k-space coverage. With the optimal parameters, RoSA MR pulse sequence and reconstruction algorithm were developed to acquire human brain data. For comparison, multishot echo planar imaging (EPI) and conventional single-shot EPI sequences were performed with matched scan time, resolution, field of view, and diffusion directions. The simulation indicated an optimal blade size of 48 × 256 and a 30 ° rotation angle. For 1 × 1 mm 2 in-plane resolution, RoSA was 12 times faster than the multishot acquisition with comparable image quality. With the same acquisition time as SS-EPI, RoSA provided superior image quality and minimum geometric distortion. RoSA offers fast, high-quality, high-resolution diffusion images. The composite image reconstruction is model-free and compatible with various diffusion computation approaches including parametric and nonparametric analyses. Magn Reson Med 79:264-275, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis.

PubMed

Forrey, Christopher; Saylor, David M; Silverstein, Joshua S; Douglas, Jack F; Davis, Eric M; Elabd, Yossef A

2014-10-14

Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range of public health concerns related to unintended leaching from or uptake into implantable medical devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents a formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used to accurately predict the diffusion coefficients, D, of a handful of gases in various polymers, this success has not been extended to molecules larger than gases, e.g., condensable vapours, liquids, and drugs. We present atomistic molecular dynamics simulation predictions of diffusion in a model drug eluting system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. We find that, for simulations of insufficient duration, sub-diffusive dynamics can lead to dramatic over-prediction of D. We present useful metrics for monitoring the extent of sub-diffusive dynamics and explore how these metrics correlate to error in D. We also identify a relationship between diffusion and fast dynamics in our system, which may serve as a means to more rapidly predict diffusion in slowly diffusing systems. Our work provides important precedent and essential insights for utilizing atomistic molecular dynamics simulations to predict diffusion coefficients of small to medium sized molecules in condensed soft matter systems.

Measurement of the Diffusion Coefficient of Water in RP-3 and RP-5 Jet Fuels Using Digital Holography Interferometry

NASA Astrophysics Data System (ADS)

Li, Chaoyue; Feng, Shiyu; Shao, Lei; Pan, Jun; Liu, Weihua

2018-04-01

The diffusion coefficient of water in jet fuel was measured employing double-exposure digital holographic interferometry to clarify the diffusion process and make the aircraft fuel system safe. The experimental method and apparatus are introduced in detail, and the digital image processing program is coded in MATLAB according to the theory of the Fourier transform. At temperatures ranging from 278.15 K to 333.15 K in intervals of 5 K, the diffusion coefficient of water in RP-3 and RP-5 jet fuels ranges from 2.6967 × 10 -10 m2·s-1 to 8.7332 × 10 -10 m2·s-1 and from 2.3517 × 10 -10 m2·s-1 to 8.0099 × 10-10 m2·s-1, respectively. The relationship between the measured diffusion coefficient and temperature can be well fitted by the Arrhenius law. The diffusion coefficient of water in RP-3 jet fuel is higher than that of water in RP-5 jet fuel at the same temperature. Furthermore, the viscosities of the two jet fuels were measured and found to be expressible in the form of the Arrhenius equation. The relationship among the diffusion coefficient, viscosity and temperature is analyzed according to the classic prediction model, namely the Stokes-Einstein correlation, and this correlation is further revised via experimental data to obtain a more accurate predication result.

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid.

PubMed

Kikugawa, Gota; Ando, Shotaro; Suzuki, Jo; Naruke, Yoichi; Nakano, Takeo; Ohara, Taku

2015-01-14

In the present study, molecular dynamics (MD) simulations on the monatomic Lennard-Jones liquid in a periodic boundary system were performed in order to elucidate the effect of the computational domain size and shape on the self-diffusion coefficient measured by the system. So far, the system size dependence in cubic computational domains has been intensively investigated and these studies showed that the diffusion coefficient depends linearly on the inverse of the system size, which is theoretically predicted based on the hydrodynamic interaction. We examined the system size effect not only in the cubic cell systems but also in rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept constant. As a result, the diffusion coefficient in the direction perpendicular to the long side of the rectangular cell significantly increases more or less linearly with the side length. On the other hand, the diffusion coefficient in the direction along the long side is almost constant or slightly decreases. Consequently, anisotropy of the diffusion coefficient emerges in a rectangular cell with periodic boundary conditions even in a bulk liquid simulation. This unexpected result is of critical importance because rectangular fluid systems confined in nanospace, which are present in realistic nanoscale technologies, have been widely studied in recent MD simulations. In order to elucidate the underlying mechanism for this serious system shape effect on the diffusion property, the correlation structures of particle velocities were examined.

Prediction of mass transfer coefficient in rotating bed contactor (Higee) using artificial neural network

NASA Astrophysics Data System (ADS)

Saha, Dipendu

2009-02-01

The feasibility of drastically reducing the contactor size in mass transfer processes utilizing centrifugal field has generated a lot of interest in rotating packed bed (Higee). Various investigators have proposed correlations to predict mass transfer coefficients in Higee, but, none of the correlations was more than 20-30% accurate. In this work, artificial neural network (ANN) is employed for predicting mass transfer coefficient data. Results show that ANN provides better estimation of mass transfer coefficient with accuracy 5-15%.

Molecular-dynamics simulation of mutual diffusion in nonideal liquid mixtures

NASA Astrophysics Data System (ADS)

Rowley, R. L.; Stoker, J. M.; Giles, N. F.

1991-05-01

The mutual-diffusion coefficients, D 12, of n-hexane, n-heptane, and n-octane in chloroform were modeled using equilibrium molecular-dynamics (MD) simulations of simple Lennard-Jones (LJ) fluids. Pure-component LJ parameters were obtained by comparison of simulations to experimental self-diffusion coefficients. While values of “effective” LJ parameters are not expected to simulate accurately diverse thermophysical properties over a wide range of conditions, it was recently shown that effective parameters obtained from pure self-diffusion coefficients can accurately model mutual diffusion in ideal, liquid mixtures. In this work, similar simulations are used to model diffusion in nonideal mixtures. The same combining rules used in the previous study for the cross-interaction parameters were found to be adequate to represent the composition dependence of D 12. The effect of alkane chain length on D 12 is also correctly predicted by the simulations. A commonly used assumption in empirical correlations of D 12, that its kinetic portion is a simple, compositional average of the intradiffusion coefficients, is inconsistent with the simulation results. In fact, the value of the kinetic portion of D 12 was often outside the range of values bracketed by the two intradiffusion coefficients for the nonideal system modeled here.

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

PubMed

Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

2017-09-14

The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

Fluorescence correlation spectroscopy experiments to quantify free diffusion coefficients in reaction-diffusion systems: The case of Ca2 + and its dyes

NASA Astrophysics Data System (ADS)

Sigaut, Lorena; Villarruel, Cecilia; Ponce, María Laura; Ponce Dawson, Silvina

2017-06-01

Many cell signaling pathways involve the diffusion of messengers that bind and unbind to and from intracellular components. Quantifying their net transport rate under different conditions then requires having separate estimates of their free diffusion coefficient and binding or unbinding rates. In this paper, we show how performing sets of fluorescence correlation spectroscopy (FCS) experiments under different conditions, it is possible to quantify free diffusion coefficients and on and off rates of reaction-diffusion systems. We develop the theory and present a practical implementation for the case of the universal second messenger, calcium (Ca2 +) and single-wavelength dyes that increase their fluorescence upon Ca2 + binding. We validate the approach with experiments performed in aqueous solutions containing Ca2 + and Fluo4 dextran (both in its high and low affinity versions). Performing FCS experiments with tetramethylrhodamine-dextran in Xenopus laevis oocytes, we infer the corresponding free diffusion coefficients in the cytosol of these cells. Our approach can be extended to other physiologically relevant reaction-diffusion systems to quantify biophysical parameters that determine the dynamics of various variables of interest.

Transport diffusion in deformed carbon nanotubes

NASA Astrophysics Data System (ADS)

Feng, Jiamei; Chen, Peirong; Zheng, Dongqin; Zhong, Weirong

2018-03-01

Using non-equilibrium molecular dynamics and Monte Carlo methods, we have studied the transport diffusion of gas in deformed carbon nanotubes. Perfect carbon nanotube and various deformed carbon nanotubes are modeled as transport channels. It is found that the transport diffusion coefficient of gas does not change in twisted carbon nanotubes, but changes in XY-distortion, Z-distortion and local defect carbon nanotubes comparing with that of the perfect carbon nanotube. Furthermore, the change of transport diffusion coefficient is found to be associated with the deformation factor. The relationship between transport diffusion coefficient and temperature is also discussed in this paper. Our results may contribute to understanding the mechanism of molecular transport in nano-channel.

The surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. (I). General expression

NASA Astrophysics Data System (ADS)

M. C. Sagis, Leonard

2001-03-01

In this paper, we develop a theory for the calculation of the surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. The theory is valid for systems in hydrodynamic equilibrium, with zero mass-averaged velocities in the bulk and interfacial regions. We restrict our attention to systems with isotropic bulk phases, and an interfacial region that is isotropic in the plane parallel to the dividing surface. The dividing surface is assumed to be a simple interface, without memory effects or yield stresses. We derive an expression for the surface diffusion coefficient in terms of two parameters of the interfacial region: the coefficient for plane-parallel diffusion D (AB)aa(ξ) , and the driving force d(B)I||(ξ) . This driving force is the parallel component of the driving force for diffusion in the interfacial region. We derive an expression for this driving force using the entropy balance.

Correlation Between the Field Line and Particle Diffusion Coefficients in the Stochastic Fields of a Tokamak

NASA Astrophysics Data System (ADS)

Calvin, Mark; Punjabi, Alkesh

1996-11-01

We use the method of quasi-magnetic surfaces to calculate the correlation between the field line and particle diffusion coefficients. The magnetic topology of a tokamak is perturbed by a spectrum of neighboring resonant resistive modes. The Hamiltonian equations of motion for the field line are integrated numerically. Poincare plots of the quasi-magnetic surfaces are generated initially and after the field line has traversed a considerable distance. From the areas of the quasi-magnetic surfaces and the field line distance, we estimate the field line diffusion coefficient. We start plasma particles on the initial quasi-surface, and calculate the particle diffusion coefficient from our Monte Carlo method (Punjabi A., Boozer A., Lam M., Kim H. and Burke K., J. Plasma Phys.), 44, 405 (1990). We then estimate the correlation between the particle and field diffusion as the strength of the resistive modes is varied.

THERMOHALINE INSTABILITIES INSIDE STARS: A SYNTHETIC STUDY INCLUDING EXTERNAL TURBULENCE AND RADIATIVE LEVITATION

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

Vauclair, Sylvie; Theado, Sylvie, E-mail: sylvie.vauclair@irap.omp.eu

2012-07-01

We have derived a new expression for the thermohaline mixing coefficient in stars, including the effects of radiative levitation and external turbulence, by solving Boussinesq equations in a nearly incompressible stratified fluid with a linear approximation. It is well known that radiative levitation of individual elements can lead to their accumulation in specific stellar layers. In some cases, it can induce important effects on the stellar structure. Here we confirm that this accumulation is moderated by thermohaline convection due to the resulting inverse {mu}-gradient. The new coefficient that we have derived shows that the effect of radiative accelerations on themore » thermohaline instability itself is small. This effect must however be checked in all computations. We also confirm that the presence of large horizontal turbulence can reduce or even suppress the thermohaline convection. These results are important as they concern all the cases of heavy element accumulation in stars. Computations of radiative diffusion must be revisited to include thermohaline convection and its consequences. It may be one of the basic reasons for the fact that the observed abundances are always smaller than those predicted by pure atomic diffusion. In any case, these processes have to compete with rotation-induced mixing, but this competition is more complex than previously thought due to their mutual interaction.« less

Acrosome reaction inducers impose alterations in repulsive strain and hydration barrier in human sperm membranes.

PubMed

Purohit, S B; Laloraya, M; Kumar, G P

1998-06-01

Spin labeling studies of the lipophilic domains of human spermatozoa during capacitation and during acrosome reaction (AR) under the influence of selected AR-inducers were performed. Significantly enhanced rotational function of molecules was obvious during capacitation, with no significant changes in membrane packaging or the lateral diffusion of molecules. The AR inducers appeared to restrict the rotational freedom of molecules, dramatically enhancing the lateral diffusion and ordering coefficients. A significant decrease in superoxide anion generation was observed in the acrosome reacted groups when compared to the non-acrosome reacted groups. A high level of superoxide anion radical (O2.-) level maintained in capacitated spermatozoa would add to the Van der Waal's repulsive forces at the polar head of phospholipids, holding the membrane in strain where the molecular enjoy little freedom for lateral motion. A sudden drop in the levels of O2.- in spermatozoa upon addition of AR inducers could abruptly release the local hydrophobic repulsive strain within the membrane. This loss of hydration barrier explains the observed enhancement in lateral diffusion profiles of lipids and the packaging of molecules. It is reasonable to assume that these phenomena could be amplified further by interplay of Ca2+ by modifying the local charge aggregation. Thus, we would conclude that AR inducers release the oxyradical load in capacitated spermatozoa, which would modify the repulsive strain and hydration barrier forces in the lipophilic domains permitting vesiculation of the membranes. It appears that various acrosome reaction inducers act as effectors of grossly similar physical alterations in sperm membranes and that the resulting signal cascades proceed through intercalating biochemical sequences.

Computation of thermodynamic and transport properties to predict thermophoretic effects in an argon-krypton mixture

NASA Astrophysics Data System (ADS)

Miller, Nicholas A. T.; Daivis, Peter J.; Snook, Ian K.; Todd, B. D.

2013-10-01

Thermophoresis is the movement of molecules caused by a temperature gradient. Here we report the results of a study of thermophoresis using non-equilibrium molecular dynamics simulations of a confined argon-krypton fluid subject to two different temperatures at thermostated walls. The resulting temperature profile between the walls is used along with the Soret coefficient to predict the concentration profile that develops across the channel. We obtain the Soret coefficient by calculating the mutual diffusion and thermal diffusion coefficients. We report an appropriate method for calculating the transport coefficients for binary systems, using the Green-Kubo integrals and radial distribution functions obtained from equilibrium molecular dynamics simulations of the bulk fluid. Our method has the unique advantage of separating the mutual diffusion and thermal diffusion coefficients, and calculating the sign and magnitude of their individual contributions to thermophoresis in binary mixtures.

Molecular Diffusion Coefficients: Experimental Determination and Demonstration.

ERIC Educational Resources Information Center

Fate, Gwendolyn; Lynn, David G.

1990-01-01

Presented are laboratory methods which allow the demonstration and determination of the diffusion coefficients of compounds ranging in size from water to small proteins. Included are the procedures involving the use of a spectrometer, UV cell, triterated agar, and oxygen diffusion. Results including quantification are described. (CW)

Including scattering within the room acoustics diffusion model: An analytical approach.

PubMed

Foy, Cédric; Picaut, Judicaël; Valeau, Vincent

2016-10-01

Over the last 20 years, a statistical acoustic model has been developed to predict the reverberant sound field in buildings. This model is based on the assumption that the propagation of the reverberant sound field follows a transport process and, as an approximation, a diffusion process that can be easily solved numerically. This model, initially designed and validated for rooms with purely diffuse reflections, is extended in the present study to mixed reflections, with a proportion of specular and diffuse reflections defined by a scattering coefficient. The proposed mathematical developments lead to an analytical expression of the diffusion constant that is a function of the scattering coefficient, but also on the absorption coefficient of the walls. The results obtained with this extended diffusion model are then compared with the classical diffusion model, as well as with a sound particles tracing approach considering mixed wall reflections. The comparison shows a good agreement for long rooms with uniform low absorption (α = 0.01) and uniform scattering. For a larger absorption (α = 0.1), the agreement is moderate, due to the fact that the proposed expression of the diffusion coefficient does not vary spatially. In addition, the proposed model is for now limited to uniform diffusion and should be extended in the future to more general cases.

Understanding rotation profile structures in ECH-heated plasmas using nonlinear gyrokinetic simulations

NASA Astrophysics Data System (ADS)

Wang, Weixing; Brian, B.; Ethier, S.; Chen, J.; Startsev, E.; Diamond, P. H.; Lu, Z.

2015-11-01

A non-diffusive momentum flux connecting edge momentum sources/sinks and core plasma flow is required to establish the off-axis peaked ion rotation profile typically observed in ECH-heated DIII-D plasmas without explicit external momentum input. The understanding of the formation of such profile structures provides an outstanding opportunity to test the physics of turbulence driving intrinsic rotation, and validate first-principles-based gyrokinetic simulation models. Nonlinear, global gyrokinetic simulations of DIII-D ECH plasmas indicate a substantial ITG fluctuation-induced residual stress generated around the region of peaked toroidal rotation, along with a diffusive momentum flux. The residual stress profile shows an anti-gradient, dipole structure, which is critical for accounting for the formation of the peaked rotation profile. It is showed that both turbulence intensity gradient and zonal flow ExB shear contribute to the generation of k// asymmetry needed for residual stress generation. By balancing the simulated residual stress and the momentum diffusion, a rotation profile is calculated. In general, the radial structure of core rotation profile is largely determined by the residual stress profile, while the amplitude of core rotation depends on the edge toroidal rotation velocity, which is determined by edge physics and used as a boundary condition in our model. The calculated core rotation profile is consistent with the experimental measurements. Also discussed is the modification of turbulence-generated Reynolds stress on poloidal rotation in those plasmas. Work supported by U.S. DOE Contract DE-AC02-09-CH11466.

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

Moll, Ryan; Garaud, Pascale, E-mail: rmoll@soe.ucsc.edu

Oscillatory double-diffusive convection (ODDC, more traditionally called semiconvection) is a form of linear double-diffusive instability that occurs in fluids that are unstably stratified in temperature (Schwarzschild unstable), but stably stratified in chemical composition (Ledoux stable). This scenario is thought to be quite common in the interiors of stars and giant planets, and understanding the transport of heat and chemical species by ODDC is of great importance to stellar and planetary evolution models. Fluids unstable to ODDC have a tendency to form convective thermocompositional layers that significantly enhance the fluxes of temperature and chemical composition compared with microscopic diffusion. Although a numbermore » of recent studies have focused on studying properties of both layered and nonlayered ODDC, few have addressed how additional physical processes such as global rotation affect its dynamics. In this work, we study first how rotation affects the linear stability properties of rotating ODDC. Using direct numerical simulations, we then analyze the effect of rotation on properties of layered and nonlayered ODDC, and we study how the angle of the rotation axis with respect to the direction of gravity affects layering. We find that rotating systems can be broadly grouped into two categories based on the strength of rotation. The qualitative behavior in the more weakly rotating group is similar to nonrotating ODDC, but strongly rotating systems become dominated by vortices that are invariant in the direction of the rotation vector and strongly influence transport. We find that whenever layers form, rotation always acts to reduce thermal and compositional transport.« less

Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Fuson, Michael M.

2017-01-01

Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

Rotational excitation of HCN by para- and ortho-H{sub 2}

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

Vera, Mario Hernández, E-mail: marhvera@gmail.com; InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600; Kalugina, Yulia

Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H{sub 2}( j = 0, 2) and ortho-H{sub 2}( j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm{sup −1}. The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K.more » The HCN rate coefficients are strongly dependent on the rotational level of the H{sub 2} molecule. In particular, the rate coefficients for collisions with para-H{sub 2}( j = 0) are significantly lower than those for collisions with ortho-H{sub 2}( j = 1) and para-H{sub 2}( j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H{sub 2}( j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H{sub 2}( j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H{sub 2}( j = 0) rate coefficients. Significant differences were found due the inclusion of the H{sub 2} rotational structure in the scattering calculations. These new rate coefficients will be crucial to improve the estimation of the HCN abundance in the interstellar medium.« less

Fast Approximations of the Rotational Diffusion Tensor and their Application to Structural Assembly of Molecular Complexes

PubMed Central

Berlin, Konstantin; O’Leary, Dianne P.; Fushman, David

2011-01-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. PMID:21604302

Structural Assembly of Multidomain Proteins and Protein Complexes Guided by the Overall Rotational Diffusion Tensor

PubMed Central

Ryabov, Yaroslav; Fushman, David

2008-01-01

We present a simple and robust approach that uses the overall rotational diffusion tensor as a structural constraint for domain positioning in multidomain proteins and protein-protein complexes. This method offers the possibility to use NMR relaxation data for detailed structure characterization of such systems provided the structures of individual domains are available. The proposed approach extends the concept of using long-range information contained in the overall rotational diffusion tensor. In contrast to the existing approaches, we use both the principal axes and principal values of protein’s rotational diffusion tensor to determine not only the orientation but also the relative positioning of the individual domains in a protein. This is achieved by finding the domain arrangement in a molecule that provides the best possible agreement with all components of the overall rotational diffusion tensor derived from experimental data. The accuracy of the proposed approach is demonstrated for two protein systems with known domain arrangement and parameters of the overall tumbling: the HIV-1 protease homodimer and Maltose Binding Protein. The accuracy of the method and its sensitivity to domain positioning is also tested using computer-generated data for three protein complexes, for which the experimental diffusion tensors are not available. In addition, the proposed method is applied here to determine, for the first time, the structure of both open and closed conformations of Lys48-linked di-ubiquitin chain, where domain motions render impossible accurate structure determination by other methods. The proposed method opens new avenues for improving structure characterization of proteins in solution. PMID:17550252

Fast approximations of the rotational diffusion tensor and their application to structural assembly of molecular complexes.

PubMed

Berlin, Konstantin; O'Leary, Dianne P; Fushman, David

2011-07-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. Copyright © 2011 Wiley-Liss, Inc.

A quantitative property-property relationship for the internal diffusion coefficients of organic compounds in solid materials.

PubMed

Huang, L; Fantke, P; Ernstoff, A; Jolliet, O

2017-11-01

Indoor releases of organic chemicals encapsulated in solid materials are major contributors to human exposures and are directly related to the internal diffusion coefficient in solid materials. Existing correlations to estimate the diffusion coefficient are only valid for a limited number of chemical-material combinations. This paper develops and evaluates a quantitative property-property relationship (QPPR) to predict diffusion coefficients for a wide range of organic chemicals and materials. We first compiled a training dataset of 1103 measured diffusion coefficients for 158 chemicals in 32 consolidated material types. Following a detailed analysis of the temperature influence, we developed a multiple linear regression model to predict diffusion coefficients as a function of chemical molecular weight (MW), temperature, and material type (adjusted R 2 of .93). The internal validations showed the model to be robust, stable and not a result of chance correlation. The external validation against two separate prediction datasets demonstrated the model has good predicting ability within its applicability domain (Rext2>.8), namely MW between 30 and 1178 g/mol and temperature between 4 and 180°C. By covering a much wider range of organic chemicals and materials, this QPPR facilitates high-throughput estimates of human exposures for chemicals encapsulated in solid materials. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Interpretation of diffusion coefficients in nanostructured materials from random walk numerical simulation.

PubMed

Anta, Juan A; Mora-Seró, Iván; Dittrich, Thomas; Bisquert, Juan

2008-08-14

We make use of the numerical simulation random walk (RWNS) method to compute the "jump" diffusion coefficient of electrons in nanostructured materials via mean-square displacement. First, a summary of analytical results is given that relates the diffusion coefficient obtained from RWNS to those in the multiple-trapping (MT) and hopping models. Simulations are performed in a three-dimensional lattice of trap sites with energies distributed according to an exponential distribution and with a step-function distribution centered at the Fermi level. It is observed that once the stationary state is reached, the ensemble of particles follow Fermi-Dirac statistics with a well-defined Fermi level. In this stationary situation the diffusion coefficient obeys the theoretical predictions so that RWNS effectively reproduces the MT model. Mobilities can be also computed when an electrical bias is applied and they are observed to comply with the Einstein relation when compared with steady-state diffusion coefficients. The evolution of the system towards the stationary situation is also studied. When the diffusion coefficients are monitored along simulation time a transition from anomalous to trap-limited transport is observed. The nature of this transition is discussed in terms of the evolution of electron distribution and the Fermi level. All these results will facilitate the use of RW simulation and related methods to interpret steady-state as well as transient experimental techniques.

Mesoscopic model for the viscosities of nematic liquid crystals.

PubMed

Chrzanowska, A; Kröger, M; Sellers, S

1999-10-01

Based on the definition of the mesoscopic concept by Blenk et al. [Physica A 174, 119 (1991); J. Noneq. Therm. 16, 67 (1991); Mol. Cryst. Liq. Cryst. 204, 133 (1991)] an approach to calculate the Leslie viscosity coefficients for nematic liquid crystals is presented. The approach rests upon the mesoscopic stress tensor, whose structure is assumed similar to the macroscopic Leslie viscous stress. The proposed form is also the main dissipation part of the mesoscopic Navier-Stokes equation. On the basis of the correspondence between microscopic and mesoscopic scales a mean-field mesoscopic potential is introduced. It allows us to obtain the stress tensor angular velocity of the free rotating molecules with the help of the orientational Fokker-Planck equation. The macroscopic stress tensor is calculated as an average of the mesoscopic counterpart. Appropriate relations among mesoscopic viscosities have been found. The mesoscopic analysis results are shown to be consistent with the diffusional model of Kuzuu-Doi and Osipov-Terentjev with the exception of the shear viscosity alpha(4). In the nematic phase alpha(4) is shown to have two contributions: isotropic and nematic. There exists an indication that the influence of the isotropic part is dominant over the nematic part. The so-called microscopic stress tensor used in the microscopic theories is shown to be the mean-field potential-dependent representation of the mesoscopic stress tensor. In the limiting case of total alignment the Leslie coefficients are estimated for the diffusional and mesoscopic models. They are compared to the results of the affine transformation model of the perfectly ordered systems. This comparison shows disagreement concerning the rotational viscosity, whereas the coefficients characteristic for the symmetric part of the viscous stress tensor remain the same. The difference is caused by the hindered diffusion in the affine model case.

Computer Aided Design of Integrated Circuit Fabrication Processes for VLSI Devices

DTIC Science & Technology

1980-01-01

diffusion coefficient and surface conc,,tration of the chlorine as well as any field present; X is related to the ratio ol the diffusion coefficient to...with polysilicon gat(. .ed contacts, the interaction of oxidation, segregation and diffusion in all regions of the simulation space is a critical

Microscopic Interpretation and Generalization of the Bloch-Torrey Equation for Diffusion Magnetic Resonance

PubMed Central

Seroussi, Inbar; Grebenkov, Denis S.; Pasternak, Ofer; Sochen, Nir

2017-01-01

In order to bridge microscopic molecular motion with macroscopic diffusion MR signal in complex structures, we propose a general stochastic model for molecular motion in a magnetic field. The Fokker-Planck equation of this model governs the probability density function describing the diffusion-magnetization propagator. From the propagator we derive a generalized version of the Bloch-Torrey equation and the relation to the random phase approach. This derivation does not require assumptions such as a spatially constant diffusion coefficient, or ad-hoc selection of a propagator. In particular, the boundary conditions that implicitly incorporate the microstructure into the diffusion MR signal can now be included explicitly through a spatially varying diffusion coefficient. While our generalization is reduced to the conventional Bloch-Torrey equation for piecewise constant diffusion coefficients, it also predicts scenarios in which an additional term to the equation is required to fully describe the MR signal. PMID:28242566

Secondary Ion Mass Spectrometry for Mg Tracer Diffusion: Issues and Solutions

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

Tuggle, Jay; Giordani, Andrew; Kulkarni, Nagraj S

2014-01-01

A Secondary Ion Mass Spectrometry (SIMS) method has been developed to measure stable Mg isotope tracer diffusion. This SIMS method was then used to calculate Mg self- diffusivities and the data was verified against historical data measured using radio tracers. The SIMS method has been validated as a reliable alternative to the radio-tracer technique for the measurement of Mg self-diffusion coefficients and can be used as a routine method for determining diffusion coefficients.

Diffuse reflectance relations based on diffusion dipole theory for large absorption and reduced scattering

NASA Astrophysics Data System (ADS)

Bremmer, Rolf H.; van Gemert, Martin J. C.; Faber, Dirk J.; van Leeuwen, Ton G.; Aalders, Maurice C. G.

2013-08-01

Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20 m at reduced scattering coefficients of 1 and 11.5 mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys. 19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime scenes.

Orientationally invariant metrics of apparent compartment eccentricity from double pulsed field gradient diffusion experiments.

PubMed

Jespersen, Sune Nørhøj; Lundell, Henrik; Sønderby, Casper Kaae; Dyrby, Tim B

2013-12-01

Pulsed field gradient diffusion sequences (PFG) with multiple diffusion encoding blocks have been indicated to offer new microstructural tissue information, such as the ability to detect nonspherical compartment shapes in macroscopically isotropic samples, i.e. samples with negligible directional signal dependence on diffusion gradients in standard diffusion experiments. However, current acquisition schemes are not rotationally invariant in the sense that the derived metrics depend on the orientation of the sample, and are affected by the interplay of sampling directions and compartment orientation dispersion when applied to macroscopically anisotropic systems. Here we propose a new framework, the d-PFG 5-design, to enable rotationally invariant estimation of double wave vector diffusion metrics (d-PFG). The method is based on the idea that an appropriate orientational average of the signal emulates the signal from a powder preparation of the same sample, where macroscopic anisotropy is absent by construction. Our approach exploits the theory of exact numerical integration (quadrature) of polynomials on the rotation group, and we exemplify the general procedure with a set consisting of 60 pairs of diffusion wave vectors (the d-PFG 5-design) facilitating a theoretically exact determination of the fourth order Taylor or cumulant expansion of the orientationally averaged signal. The d-PFG 5-design is evaluated with numerical simulations and ex vivo high field diffusion MRI experiments in a nonhuman primate brain. Specifically, we demonstrate rotational invariance when estimating compartment eccentricity, which we show offers new microstructural information, complementary to that of fractional anisotropy (FA) from diffusion tensor imaging (DTI). The imaging observations are supported by a new theoretical result, directly relating compartment eccentricity to FA of individual pores. Copyright © 2013 John Wiley & Sons, Ltd.

Investigating Whistler Mode Wave Diffusion Coefficients at Mars

NASA Astrophysics Data System (ADS)

Shane, A. D.; Liemohn, M. W.; Xu, S.; Florie, C.

2017-12-01

Observations of electron pitch angle distributions have suggested collisions are not the only pitch angle scattering process occurring in the Martian ionosphere. This unknown scattering process is causing high energy electrons (>100 eV) to become isotropized. Whistler mode waves are one pitch angle scattering mechanism known to preferentially scatter high energy electrons in certain plasma regimes. The distribution of whistler mode wave diffusion coefficients are dependent on the background magnetic field strength and thermal electron density, as well as the frequency and wave normal angle of the wave. We have solved for the whistler mode wave diffusion coefficients using the quasi-linear diffusion equations and have integrated them into a superthermal electron transport (STET) model. Preliminary runs have produced results that qualitatively match the observed electron pitch angle distributions at Mars. We performed parametric sweeps over magnetic field, thermal electron density, wave frequency, and wave normal angle to understand the relationship between the plasma parameters and the diffusion coefficient distributions, but also to investigate what regimes whistler mode waves scatter only high energy electrons. Increasing the magnetic field strength and lowering the thermal electron density shifts the distribution of diffusion coefficients toward higher energies and lower pitch angles. We have created an algorithm to identify Mars Atmosphere Volatile and EvolutioN (MAVEN) observations of high energy isotropic pitch angle distributions in the Martian ionosphere. We are able to map these distributions at Mars, and compare the conditions under which these are observed at Mars with the results of our parametric sweeps. Lastly, we will also look at each term in the kinetic diffusion equation to determine if the energy and mixed diffusion coefficients are important enough to incorporate into STET as well.

Toward Precision and Reproducibility of Diffusion Tensor Imaging: A Multicenter Diffusion Phantom and Traveling Volunteer Study.

PubMed

Palacios, E M; Martin, A J; Boss, M A; Ezekiel, F; Chang, Y S; Yuh, E L; Vassar, M J; Schnyer, D M; MacDonald, C L; Crawford, K L; Irimia, A; Toga, A W; Mukherjee, P

2017-03-01

Precision medicine is an approach to disease diagnosis, treatment, and prevention that relies on quantitative biomarkers that minimize the variability of individual patient measurements. The aim of this study was to assess the intersite variability after harmonization of a high-angular-resolution 3T diffusion tensor imaging protocol across 13 scanners at the 11 academic medical centers participating in the Transforming Research and Clinical Knowledge in Traumatic Brain Injury multisite study. Diffusion MR imaging was acquired from a novel isotropic diffusion phantom developed at the National Institute of Standards and Technology and from the brain of a traveling volunteer on thirteen 3T MR imaging scanners representing 3 major vendors (GE Healthcare, Philips Healthcare, and Siemens). Means of the DTI parameters and their coefficients of variation across scanners were calculated for each DTI metric and white matter tract. For the National Institute of Standards and Technology diffusion phantom, the coefficients of variation of the apparent diffusion coefficient across the 13 scanners was <3.8% for a range of diffusivities from 0.4 to 1.1 × 10 -6 mm 2 /s. For the volunteer, the coefficients of variations across scanners of the 4 primary DTI metrics, each averaged over the entire white matter skeleton, were all <5%. In individual white matter tracts, large central pathways showed good reproducibility with the coefficients of variation consistently below 5%. However, smaller tracts showed more variability, with the coefficients of variation of some DTI metrics reaching 10%. The results suggest the feasibility of standardizing DTI across 3T scanners from different MR imaging vendors in a large-scale neuroimaging research study. © 2017 by American Journal of Neuroradiology.

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Anomalous diffusion and dynamics of fluorescence recovery after photobleaching in the random-comb model

NASA Astrophysics Data System (ADS)

Yuste, S. B.; Abad, E.; Baumgaertner, A.

2016-07-01

We address the problem of diffusion on a comb whose teeth display varying lengths. Specifically, the length ℓ of each tooth is drawn from a probability distribution displaying power law behavior at large ℓ ,P (ℓ ) ˜ℓ-(1 +α ) (α >0 ). To start with, we focus on the computation of the anomalous diffusion coefficient for the subdiffusive motion along the backbone. This quantity is subsequently used as an input to compute concentration recovery curves mimicking fluorescence recovery after photobleaching experiments in comblike geometries such as spiny dendrites. Our method is based on the mean-field description provided by the well-tested continuous time random-walk approach for the random-comb model, and the obtained analytical result for the diffusion coefficient is confirmed by numerical simulations of a random walk with finite steps in time and space along the backbone and the teeth. We subsequently incorporate retardation effects arising from binding-unbinding kinetics into our model and obtain a scaling law characterizing the corresponding change in the diffusion coefficient. Finally, we show that recovery curves obtained with the help of the analytical expression for the anomalous diffusion coefficient cannot be fitted perfectly by a model based on scaled Brownian motion, i.e., a standard diffusion equation with a time-dependent diffusion coefficient. However, differences between the exact curves and such fits are small, thereby providing justification for the practical use of models relying on scaled Brownian motion as a fitting procedure for recovery curves arising from particle diffusion in comblike systems.

Molecular dynamics simulation of three plastic additives' diffusion in polyethylene terephthalate.

PubMed

Li, Bo; Wang, Zhi-Wei; Lin, Qin-Bao; Hu, Chang-Ying

2017-06-01

Accurate diffusion coefficient data of additives in a polymer are of paramount importance for estimating the migration of the additives over time. This paper shows how this diffusion coefficient can be estimated for three plastic additives [2-(2'-hydroxy-5'-methylphenyl) (UV-P), 2,6-di-tert-butyl-4-methylphenol (BHT) and di-(2-ethylhexyl) phthalate (DEHP)] in polyethylene terephthalate (PET) using the molecular dynamics (MD) simulation method. MD simulations were performed at temperatures of 293-433 K. The diffusion coefficient was calculated through the Einstein relationship connecting the data of mean-square displacement at different times. Comparison of the diffusion coefficients simulated by the MD simulation technique, predicted by the Piringer model and experiments, showed that, except for a few samples, the MD-simulated values were in agreement with the experimental values within one order of magnitude. Furthermore, the diffusion process for additives is discussed in detail, and four factors - the interaction energy between additive molecules and PET, fractional free volume, molecular shape and size, and self-diffusion of the polymer - are proposed to illustrate the microscopic diffusion mechanism. The movement trajectories of additives in PET cell models suggested that the additive molecules oscillate slowly rather than hopping for a long time. Occasionally, when a sufficiently large hole was created adjacently, the molecule could undergo spatial motion by jumping into the free-volume hole and consequently start a continuous oscillation and hop. The results indicate that MD simulation is a useful approach for predicting the microstructure and diffusion coefficient of plastic additives, and help to estimate the migration level of additives from PET packaging.

Fractal Theory and Field Cover Experiments: Implications for the Fractal Characteristics and Radon Diffusion Behavior of Soils and Rocks.

PubMed

Tan, Wanyu; Li, Yongmei; Tan, Kaixuan; Duan, Xianzhe; Liu, Dong; Liu, Zehua

2016-12-01

Radon diffusion and transport through different media is a complex process affected by many factors. In this study, the fractal theories and field covering experiments were used to study the fractal characteristics of particle size distribution (PSD) of six kinds of geotechnical materials (e.g., waste rock, sand, laterite, kaolin, mixture of sand and laterite, and mixture of waste rock and laterite) and their effects on radon diffusion. In addition, the radon diffusion coefficient and diffusion length were calculated. Moreover, new formulas for estimating diffusion coefficient and diffusion length functional of fractal dimension d of PSD were proposed. These results demonstrate the following points: (1) the fractal dimension d of the PSD can be used to characterize the property of soils and rocks in the studies of radon diffusion behavior; (2) the diffusion coefficient and diffusion length decrease with increasing fractal dimension of PSD; and (3) the effectiveness of final covers in reducing radon exhalation of uranium tailings impoundments can be evaluated on the basis of the fractal dimension of PSD of materials.

Measurement of diffusion coefficients of VOCs for building materials: review and development of a calculation procedure.

PubMed

Haghighat, F; Lee, C S; Ghaly, W S

2002-06-01

The measurement and prediction of building material emission rates have been the subject of intensive research over the past decade, resulting in the development of advanced sensory and chemical analysis measurement techniques as well as the development of analytical and numerical models. One of the important input parameters for these models is the diffusion coefficient. Several experimental techniques have been applied to estimate the diffusion coefficient. An extensive literature review of the techniques used to measure this coefficient was carried out, for building materials exposed to volatile organic compounds (VOC). This paper reviews these techniques; it also analyses the results and discusses the possible causes of difference in the reported data. It was noted that the discrepancy between the different results was mainly because of the assumptions made in and the techniques used to analyze the data. For a given technique, the results show that there can be a difference of up to 700% in the reported data. Moreover, the paper proposes what is referred to as the mass exchanger method, to calculate diffusion coefficients considering both diffusion and convection. The results obtained by this mass exchanger method were compared with those obtained by the existing method considering only diffusion. It was demonstrated that, for porous materials, the convection resistance could not be ignored when compared with the diffusion resistance.

Apparent Diffusion Coefficient and Dynamic Contrast-Enhanced Magnetic Resonance Imaging in Pancreatic Cancer: Characteristics and Correlation With Histopathologic Parameters.

PubMed

Ma, Wanling; Li, Na; Zhao, Weiwei; Ren, Jing; Wei, Mengqi; Yang, Yong; Wang, Yingmei; Fu, Xin; Zhang, Zhuoli; Larson, Andrew C; Huan, Yi

2016-01-01

To clarify diffusion and perfusion abnormalities and evaluate correlation between apparent diffusion coefficient (ADC), MR perfusion and histopathologic parameters of pancreatic cancer (PC). Eighteen patients with PC underwent diffusion-weighted imaging and dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI). Parameters of DCE-MRI and ADC of cancer and non-cancerous tissue were compared. Correlation between the rate constant that represents transfer of contrast agent from the arterial blood into the extravascular extracellular space (K, volume of the extravascular extracellular space per unit volume of tissue (Ve), and ADC of PC and histopathologic parameters were analyzed. The rate constant that represents transfer of contrast agent from the extravascular extracellular space into blood plasma, K, tissue volume fraction occupied by vascular space, and ADC of PC were significantly lower than nontumoral pancreases. Ve of PC was significantly higher than that of nontumoral pancreas. Apparent diffusion coefficient and K values of PC were negatively correlated to fibrosis content and fibroblast activation protein staining score. Fibrosis content was positively correlated to Ve. Apparent diffusion coefficient values and parameters of DCE-MRI can differentiate PC from nontumoral pancreases. There are correlations between ADC, K, Ve, and fibrosis content of PC. Fibroblast activation protein staining score of PC is negatively correlated to ADC and K. Apparent diffusion coefficient, K, and Ve may be feasible to predict prognosis of PC.

An improved strip FRAP method for estimating diffusion coefficients: correcting for the degree of photobleaching.

PubMed

Yang, J; Köhler, K; Davis, D M; Burroughs, N J

2010-06-01

Fluorescence recovery after photobleaching is a widely established method for the estimation of diffusion coefficients, strip bleaching with an associated recovery curve analysis being one of the simplest techniques. However, its implementation requires near 100% bleaching in the region of interest with negligible fluorescence loss outside, both constraints being hard to achieve concomitantly for fast diffusing molecules. We demonstrate that when these requirements are not met there is an error in the estimation of the diffusion coefficient D, either an under- or overestimation depending on which assumption is violated the most. We propose a simple modification to the recovery curve analysis incorporating the concept of the relative bleached mass m giving a revised recovery time parametrization tau=m(2)w(2)/4piD for a strip of width w. This modified model removes the requirement of 100% bleaching in the region of interest and allows for limited diffusion of the fluorophore during bleaching. We validate our method by estimating the (volume) diffusion coefficient of FITC-labelled IgG in 60% glycerol solution, D= 4.09 +/- 0.21 microm(2) s(-1), and the (surface) diffusion coefficient of a green-fluorescent protein-tagged class I MHC protein expressed at the surface of a human B cell line, D= 0.32 +/- 0.03 microm(2) s(-1) for a population of cells.

Approximation of effective moisture-diffusion coefficient to characterize performance of a barrier coating

NASA Astrophysics Data System (ADS)

Nagai, Shingo

2013-11-01

We report estimation of the effective diffusion coefficient of moisture through a barrier coating to develop an encapsulation technology for the thin-film electronics industry. This investigation targeted a silicon oxide (SiOx) film that was deposited on a plastic substrate by a large-process-area web coater. Using the finite difference method based on diffusion theory, our estimation of the effective diffusion coefficient of a SiOx film corresponded to that of bulk glass that was previously reported. This result suggested that the low diffusivities of barrier films can be obtained on a mass-production level in the factory. In this investigation, experimental observations and mathematical confirmation revealed the limit of the water vapor transmission rate on the single barrier coating.

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

NASA Astrophysics Data System (ADS)

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

1996-02-01

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

Electrochemical behaviour of vanadium(V)/vanadium(IV) redox couple at graphite electrodes

NASA Astrophysics Data System (ADS)

Zhong, S.; Skyllas-Kazacos, M.

The electrochemical behaviour of the V(V)/V(IV) couple has been studied at a graphite disc electrode in sulfuric acid using both cyclic and rotating-disc voltammetry. The results from the latter technique have revealed that the cathodic and anodic characteristics of this redox couple are quite different. The diffusion coefficient for V(IV), 2.14×10-6 cm2 s-1, is independent of the vanadium concentration. For V(IV) oxidation, the electrode kinetic parameters i0 and α have values of 2.47×10-4 A cm-2 and 0.71, respectively. The exchange current density, i0, for the V(V)/V(IV) reaction has been obtained at both graphite felt and reticulated vitreous carbon electrodes.

Confinement of the solar tachocline by a cyclic dynamo magnetic field

NASA Astrophysics Data System (ADS)

Barnabé, Roxane; Strugarek, Antoine; Charbonneau, Paul; Brun, Allan Sacha; Zahn, Jean-Paul

2017-05-01

Context. The surprising thinness of the solar tachocline is still not understood with certainty today. Among the numerous possible scenarios suggested to explain its radial confinement, one hypothesis is based on Maxwell stresses that are exerted by the cyclic dynamo magnetic field of the Sun penetrating over a skin depth below the turbulent convection zone. Aims: Our goal is to assess under which conditions (turbulence level in the tachocline, strength of the dynamo-generated field, spreading mechanism) this scenario can be realized in the solar tachocline. Methods: We develop a simplified 1D model of the upper tachocline under the influence of an oscillating magnetic field imposed from above. The turbulent transport is parametrized with enhanced turbulent diffusion (or anti-diffusion) coefficients. Two main processes that thicken the tachocline are considered; either turbulent viscous spreading or radiative spreading. An extensive parameter study is carried out to establish the physical parameter regimes under which magnetic confinement of the tachocline that is due to a surface dynamo field can be realized. Results: We have explored a large range of magnetic field amplitudes, viscosities, ohmic diffusivities and thermal diffusivities. We find that, for large but still realistic magnetic field strengths, the differential rotation can be suppressed in the upper radiative zone (and hence the tachocline confined) if weak turbulence is present (with an enhanced ohmic diffusivity of η> 107-8 cm2/ s), even in the presence of radiative spreading. Conclusions: Our results show that a dynamo magnetic field can, in the presence of weak turbulence, prevent the inward burrowing of a tachocline subject to viscous diffusion or radiative spreading.

Note on coefficient matrices from stochastic Galerkin methods for random diffusion equations

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

Zhou Tao, E-mail: tzhou@lsec.cc.ac.c; Tang Tao, E-mail: ttang@hkbu.edu.h

2010-11-01

In a recent work by Xiu and Shen [D. Xiu, J. Shen, Efficient stochastic Galerkin methods for random diffusion equations, J. Comput. Phys. 228 (2009) 266-281], the Galerkin methods are used to solve stochastic diffusion equations in random media, where some properties for the coefficient matrix of the resulting system are provided. They also posed an open question on the properties of the coefficient matrix. In this work, we will provide some results related to the open question.

Separation of Electric Fields Into Potential and Inductive Parts, and Implications for Radial Diffusion

NASA Astrophysics Data System (ADS)

Chan, A. A.; Ilie, R.; Elkington, S. R.; Albert, J.; Huie, W.

2017-12-01

It has been traditional to separate radiation belt radial-diffusion coefficients into two contributions: an "electrostatic" diffusion coefficient, which is assumed to be due to a potential (non-inductive) electric field, and an "electromagnetic" diffusion coefficient , which is assumed to be due to the combined effect of an inductive electric field and the corresponding time-dependent magnetic field. One difficulty in implementing this separation when using magnetospheric fields obtained from measurements, or from MHD simulations, is that only the total electric field is given; the separation of the electric field into potential and inductive parts is not readily available. In this work we separate the electric field using a numerical method based on the Helmholtz decomposition of the total motional electric field calculated by the BATS-R-US MHD code. The inner boundary for the electric potential is based on the Ridley Ionospheric Model solution and we assume floating boundary conditions in the solar wind. Using different idealized solar wind drivers, including a solar wind density that is oscillating at a single frequency or with a broad spectrum of frequencies, we calculate potential and inductive electric fields, electric and magnetic power spectral densities, and corresponding radial diffusion coefficients. Simulations driven by idealized solar wind conditions show a clear separation of the potential and inductive contributions to the power spectral densities and diffusion coefficients. Simulations with more realistic solar wind drivers are underway to better assess the use of electrostatic and electromagnetic diffusion coefficients in understanding ULF wave-particle interactions in Earth's radiation belts.

The Effect of a Fluorophore Photo-Physics on the Lipid Vesicle Diffusion Coefficient Studied by Fluorescence Correlation Spectroscopy.

PubMed

Drabik, Dominik; Przybyło, Magda; Sikorski, Aleksander; Langner, Marek

2016-03-01

Fluorescence Correlation Spectroscopy (FCS) is a technique, which allows determination of the diffusion coefficient and concentration of fluorescent objects suspended in the solution. The measured parameter is the fluctuation of the fluorescence signal emitted by diffusing molecules. When 100 nm DOPC vesicles labeled with various fluorescent dyes (Fluorescein-PE, NBD-PE, Atto488 DOPE or βBodipy FL) were measured, different values of diffusion coefficients have been obtained. These diffusion coefficients were different from the expected values measured using the dynamic light scattering method (DLS). The FCS was initially developed for solutions containing small fluorescent molecules therefore the observed inconsistency may result from the nature of vesicle suspension itself. The duration of the fluorescence signal may depend on the following factors: the exposure time of the labeled object to the excitation beam, the photo-physical properties (e.g., stability) of a fluorophore, the theoretical model used for the calculations of the diffusion coefficient and optical properties of the vesicle suspension. The diffusion coefficients determined for differently labeled liposomes show that its dependence on vesicle size and quantity of fluorescent probed used for labeling was significant demonstrating that the fluorescence properties of the fluorophore itself (bleaching and/or blinking) were critical factors for a correct outcome of FCS experiment. The new, based on combined FCS and DLS measurements, method for the determination of the focal volume prove itself to be useful for the evaluation of a fluorescence dye with respect to its applicability for FCS experiment.

Effects of molecular size and structure on self-diffusion coefficient and viscosity for saturated hydrocarbons having six carbon atoms.

PubMed

Iwahashi, Makio; Kasahara, Yasutoshi

2007-01-01

Self-diffusion coefficients and viscosities for the saturated hydrocarbons having six carbon atoms such as hexane, 2-methylpentane (2MP), 3-methylpentane (3MP), 2,2-dimethylbutane (22DMB), 2,3-dimethylbutane (23DMB), methylcyclopentane (McP) and cyclohexane (cH) were measured at various constant temperatures; obtained results were discussed in connection with their molar volumes, molecular structures and thermodynamic properties. The values of self-diffusion coefficients as the microscopic property were inversely proportional to those of viscosities as the macroscopic property. The order of their viscosities was almost same to those of their melting temperatures and enthalpies of fusion, which reflect the attractive interactions among their molecules. On the other hand, the order of the self-diffusion coefficients inversely related to the order of the melting temperatures and the enthalpies of the fusion. Namely, the compound having the larger attractive interaction mostly shows the less mobility in its liquid state, e.g., cyclohexane (cH), having the largest attractive interaction and the smallest molar volume exhibits an extremely large viscosity and small self-diffusion coefficient comparing with other hydrocarbons. However, a significant exception was 22DMB, being most close to a sphere: In spite of the smallest attractive interaction and the largest molar volume of 22DMB in the all samples, it has the thirdly larger viscosity and the thirdly smaller self-diffusion coefficient. Consequently, the dynamical properties such as self-diffusion and viscosity for the saturated hydrocarbons are determined not only by their attractive interactions but also by their molecular structures.

Relativistic collective diffusion in one-dimensional systems

NASA Astrophysics Data System (ADS)

Lin, Gui-Wu; Lam, Yu-Yiu; Zheng, Dong-Qin; Zhong, Wei-Rong

2018-05-01

The relativistic collective diffusion in one-dimensional molecular system is investigated through nonequilibrium molecular dynamics with Monte Carlo methods. We have proposed the relationship among the speed, the temperature, the density distribution and the collective diffusion coefficient of particles in a relativistic moving system. It is found that the relativistic speed of the system has no effect on the temperature, but the collective diffusion coefficient decreases to zero as the velocity of the system approaches to the speed of light. The collective diffusion coefficient is modified as D‧ = D(1 ‑w2 c2 )3 2 for satisfying the relativistic circumstances. The present results may contribute to the understanding of the behavior of the particles transport diffusion in a high speed system, as well as enlighten the study of biological metabolism at relativistic high speed situation.

Macromolecule diffusion and confinement in prokaryotic cells.

PubMed

Mika, Jacek T; Poolman, Bert

2011-02-01

We review recent observations on the mobility of macromolecules and their spatial organization in live bacterial cells. We outline the major fluorescence microscopy-based methods to determine the mobility and thus the diffusion coefficients (D) of molecules, which is not trivial in small cells. The extremely high macromolecule crowding of prokaryotes is used to rationalize the reported lower diffusion coefficients as compared to eukaryotes, and we speculate on the nature of the barriers for diffusion observed for proteins (and mRNAs) in vivo. Building on in vitro experiments and modeling studies, we evaluate the size dependence of diffusion coefficients for macromolecules in vivo, in case of both water-soluble and integral membrane proteins. We comment on the possibilities of anomalous diffusion and provide examples where the macromolecule mobility may be limiting biological processes. Copyright © 2010 Elsevier Ltd. All rights reserved.

Tables of the coefficients A

NASA Technical Reports Server (NTRS)

Chandra, N.

1974-01-01

Numerical coefficients required to express the angular distribution for the rotationally elastic or inelastic scattering of electrons from a diatomic molecule were tabulated for the case of nitrogen and in the energy range from 0.20 eV to 10.0 eV. Five different rotational states are considered.

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

NASA Technical Reports Server (NTRS)

Summers, D.; Siscoe, G. L.

1985-01-01

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

Self diffusion of alkaline-Earth in Ca-Mg-aluminosilicate melts: Experimental improvements on the determination of the self-diffusion coefficients

NASA Technical Reports Server (NTRS)

Paillat, O.; Wasserburg, G. J.

1993-01-01

Experimental studies of self-diffusion isotopes in silicate melts often have quite large uncertainties when comparing one study to another. We designed an experiment in order to improve the precision of the results by simultaneously studying several elements (Mg, Ca, Sr, Ba) during the same experiment thereby greatly reducing the relative experimental uncertainties. Results show that the uncertainties on the diffusion coefficients can be reduced to 10 percent, allowing a more reliable comparison of differences of self-diffusion coefficients of the elements. This type of experiment permits us to study precisely and simultaneously several elements with no restriction on any element. We also designed an experiment to investigate the possible effects of multicomponent diffusion during Mg self-diffusion experiments by comparing cases where the concentrations of the elements and the isotopic compositions are different. The results suggest that there are differences between the effective means of transport. This approach should allow us to investigate the importance of multicomponent diffusion in silicate melts.

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

NASA Astrophysics Data System (ADS)

Liu, Xin; Schnell, Sondre K.; Simon, Jean-Marc; Krüger, Peter; Bedeaux, Dick; Kjelstrup, Signe; Bardow, André; Vlugt, Thijs J. H.

2013-07-01

Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for [InlineEquation not available: see fulltext.] which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.

Partitioning and diffusion of PBDEs through an HDPE geomembrane.

PubMed

Rowe, R Kerry; Saheli, Pooneh T; Rutter, Allison

2016-09-01

Polybrominated diphenyl ether (PBDE) has been measured in MSW landfill leachate and its migration through a modern landfill liner has not been investigated previously. To assure environmental protection, it is important to evaluate the efficacy of landfill liners for controlling the release of PBDE to the environment to a negligible level. The partitioning and diffusion of a commercial mixture of PBDEs (DE-71: predominantly containing six congeners) with respect to a high-density polyethylene (HDPE) geomembrane is examined. The results show that the partitioning coefficients of the six congeners in this mixture range from 700,000 to 7,500,000 and the diffusion coefficients range from 1.3 to 6.0×10(-15)m(2)/s depending on the congener. This combination of very high partitioning coefficients and very low diffusion coefficients suggest that a well constructed HDPE geomembrane liner will be an extremely effective barrier for PBDEs with respect to diffusion from a municipal solid waste landfill, as illustrated by an example. The results for pure diffusion scenario showed that the congeners investigated meet the guidelines by at least a factor of three for an effective geomembrane liner where diffusion is the controlling transport mechanism. Copyright © 2016 Elsevier Ltd. All rights reserved.

DIFF--A 7090 Fortran Program to Determine Neutron Diffusion Constants Relating to a Six-Group Calculation; DIFF--UN PROGRAMME FOR TRAN 7090 POUR DETERMINER LES CONSTANTES DE DIFFUSION NEUTRONIQUE RELATIVES A UN CALCUL A SIX GROUPES

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

Plelnevaux, C.

The computer program DIFF, in Fortran for the IBM 7090, for calculating the neutron diffusion coefficients and attenuation areas (L/sup 2/) necessary for multigroup diffusion calculations for reactor shielding is described. Diffusion coefficients and values of the inverse attenuation length are given for a six group calculation for several interesting shielding materials. (D.C.W.)

Thermal diffusion behavior of nonionic surfactants in water.

PubMed

Ning, Hui; Kita, Rio; Kriegs, Hartmut; Luettmer-Strathmann, Jutta; Wiegand, Simone

2006-06-08

We studied the thermal diffusion behavior of hexaethylene glycol monododecyl ether (C12E6) in water by means of thermal diffusion forced Rayleigh scattering (TDFRS) and determined Soret coefficients, thermal diffusion coefficients, and diffusion constants at different temperatures and concentrations. At low surfactant concentrations, the measured Soret coefficient is positive, which implies that surfactant micelles move toward the cold region in a temperature gradient. For C12E6/water at a high surfactant concentration of w1 = 90 wt % and a temperature of T = 25 degrees C, however, a negative Soret coefficient S(T) was observed. Because the concentration part of the TDFRS diffraction signal for binary systems is expected to consist of a single mode, we were surprised to find a second, slow mode for C12E6/water system in a certain temperature and concentration range. To clarify the origin of this second mode, we investigated also, tetraethylene glycol monohexyl ether (C6E4), tetraethylene glycol monooctyl ether (C8E4), pentaethylene glycol monododecyl ether (C12E5), and octaethylene glycol monohexadecyl ether (C16E8) and compared the results with the previous results for octaethylene glycol monodecyl ether (C10E8). Except for C6E4 and C10E8, a second slow mode was observed in all systems usually for state points close to the phase boundary. The diffusion coefficient and Soret coefficient derived from the fast mode can be identified as the typical mutual diffusion and Soret coefficients of the micellar solutions and compare well with the independently determined diffusion coefficients in a dynamic light scattering experiment. Experiments with added salt show that the slow mode is suppressed by the addition of w(NaCl) = 0.02 mol/L sodium chloride. This suggests that the slow mode is related to the small amount of absorbing ionic dye, less than 10(-5) by weight, which is added in TDFRS experiments to create a temperature grating. The origin of the slow mode of the TDFRS signal will be tentatively interpreted in terms of a ternary mixture of neutral micelles, dye-charged micelles, and water.

Short-time self-diffusion coefficient of a particle in a colloidal suspension bounded by a microchannel: Virial expansions and simulation

NASA Astrophysics Data System (ADS)

Kȩdzierski, Marcin; Wajnryb, Eligiusz

2011-10-01

Self-diffusion of colloidal particles confined to a cylindrical microchannel is considered theoretically and numerically. Virial expansion of the self-diffusion coefficient is performed. Two-body and three-body hydrodynamic interactions are evaluated with high precision using the multipole method. The multipole expansion algorithm is also used to perform numerical simulations of the self-diffusion coefficient, valid for all possible particle packing fractions. Comparison with earlier results shows that the widely used method of reflections is insufficient for calculations of hydrodynamic interactions even for small packing fractions and small particles radii, contrary to the prevalent opinion.

Oxygen chemical diffusion in hypo-stoichiometric MOX

NASA Astrophysics Data System (ADS)

Kato, Masato; Morimoto, Kyoichi; Tamura, Tetsuya; Sunaoshi, Takeo; Konashi, Kenji; Aono, Shigenori; Kashimura, Motoaki

2009-06-01

Kinetics of the oxygen-to-metal ratio change in (U 0.8Pu 0.2)O 2-x and (U 0.7Pu 0.3)O 2-x was evaluated in the temperature range of 1523-1623 K using a thermo-gravimetric technique. The oxygen chemical diffusion coefficients were decided as a function of temperature from the kinetics of the reduction process under a hypo-stoichiometric composition. The diffusion coefficient of (U 0.7Pu 0.3)O 2-x was smaller than that of (U 0.8Pu 0.2)O 2-x. No strong dependence was observed for the diffusion coefficient on the O/M variation of samples.

Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-08-01

The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

Study of Water Absorption in Raffia vinifera Fibres from Bandjoun, Cameroon

PubMed Central

Sikame Tagne, N. R.; Njeugna, E.; Fogue, M.; Drean, J.-Y.; Nzeukou, A.; Fokwa, D.

2014-01-01

The study is focused on the water diffusion phenomenon through the Raffia vinifera fibre from the stem. The knowledge on the behavior of those fibres in presence of liquid during the realization of biocomposite, is necessary. The parameters like percentage of water gain at the point of saturation, modelling of the kinetic of water absorption, and the effective diffusion coefficient were the main objectives. Along a stem of raffia, twelve zones of sampling were defined. From Fick's 2nd law of diffusion, a new model was proposed and evaluated compared to four other models at a constant temperature of 23°C. From the proposed model, the effective diffusion coefficient was deduced. The percentage of water gain was in the range of 303–662%. The proposed model fitted better to the experimental data. The estimated diffusion coefficient was evaluated during the initial phase and at the final phase. In any cross section located along the stem of Raffia vinifera, it was found that the effective diffusion coefficient increases from the periphery to the centre during the initial and final phases. PMID:24592199

Measurement of CO2 diffusivity for carbon sequestration: a microfluidic approach for reservoir-specific analysis.

PubMed

Sell, Andrew; Fadaei, Hossein; Kim, Myeongsub; Sinton, David

2013-01-02

Predicting carbon dioxide (CO(2)) security and capacity in sequestration requires knowledge of CO(2) diffusion into reservoir fluids. In this paper we demonstrate a microfluidic based approach to measuring the mutual diffusion coefficient of carbon dioxide in water and brine. The approach enables formation of fresh CO(2)-liquid interfaces; the resulting diffusion is quantified by imaging fluorescence quenching of a pH-dependent dye, and subsequent analyses. This method was applied to study the effects of site-specific variables--CO(2) pressure and salinity levels--on the diffusion coefficient. In contrast to established, macro-scale pressure-volume-temperature cell methods that require large sample volumes and testing periods of hours/days, this approach requires only microliters of sample, provides results within minutes, and isolates diffusive mass transport from convective effects. The measured diffusion coefficient of CO(2) in water was constant (1.86 [± 0.26] × 10(-9) m(2)/s) over the range of pressures (5-50 bar) tested at 26 °C, in agreement with existing models. The effects of salinity were measured with solutions of 0-5 M NaCl, where the diffusion coefficient varied up to 3 times. These experimental data support existing theory and demonstrate the applicability of this method for reservoir-specific testing.

Statistical theory of diffusion in concentrated bcc and fcc alloys and concentration dependencies of diffusion coefficients in bcc alloys FeCu, FeMn, FeNi, and FeCr

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

Vaks, V. G.; Khromov, K. Yu., E-mail: khromov-ky@nrcki.ru; Pankratov, I. R.

2016-07-15

The statistical theory of diffusion in concentrated bcc and fcc alloys with arbitrary pairwise interatomic interactions based on the master equation approach is developed. Vacancy–atom correlations are described using both the second-shell-jump and the nearest-neighbor-jump approximations which are shown to be usually sufficiently accurate. General expressions for Onsager coefficients in terms of microscopic interatomic interactions and some statistical averages are given. Both the analytical kinetic mean-field and the Monte Carlo methods for finding these averages are described. The theory developed is used to describe sharp concentration dependencies of diffusion coefficients in several iron-based alloy systems. For the bcc alloys FeCu,more » FeMn, and FeNi, we predict the notable increase of the iron self-diffusion coefficient with solute concentration c, up to several times, even though values of c possible for these alloys do not exceed some percent. For the bcc alloys FeCr at high temperatures T ≳ 1400 K, we show that the very strong and peculiar concentration dependencies of both tracer and chemical diffusion coefficients observed in these alloys can be naturally explained by the theory, without invoking exotic models discussed earlier.« less

Ion conduction mechanisms and thermal properties of hydrated and anhydrous phosphoric acids studied with 1H, 2H, and 31P NMR.

PubMed

Aihara, Yuichi; Sonai, Atsuo; Hattori, Mineyuki; Hayamizu, Kikuko

2006-12-14

To understand the behaviors of phosphoric acids in fuel cells, the ion conduction mechanisms of phosphoric acids in condensed states without free water and in a monomer state with water were studied by measuring the ionic conductivity (sigma) using AC impedance, thermal properties, and self-diffusion coefficients (D) and spin-lattice relaxation times (T1) with multinuclear NMR. The self-diffusion coefficient of the protons (H+ or H3O+), H2O, and H located around the phosphate were always larger than the diffusion coefficients of the phosphates and the disparity increased with increasing phosphate concentration. The diffusion coefficients of the samples containing D2O paralleled those in the protonated samples. Since the 1H NMR T1 values exhibited a minimum with temperature, it was possible to determine the correlation times and they were found to be of nanosecond order for a distance of nanometer order for a flip. The agreement of the ionic conductivities measured directly and those calculated from the diffusion coefficients indicates that the ion conduction obeys the Nernst-Einstein equation in the condensed phosphoric acids. The proton diffusion plays a dominant role in the ion conduction, especially in the condensed phosphoric acids.

Interdiffusion and Intrinsic Diffusion in the Mg-Al System

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

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

2012-01-01

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

A Simple Method for Calculating Clebsch-Gordan Coefficients

ERIC Educational Resources Information Center

Klink, W. H.; Wickramasekara, S.

2010-01-01

This paper presents a simple method for calculating Clebsch-Gordan coefficients for the tensor product of two unitary irreducible representations (UIRs) of the rotation group. The method also works for multiplicity-free irreducible representations appearing in the tensor product of any number of UIRs of the rotation group. The generalization to…

Effect of high negative incidence on the performance of a centrifugal compressor stage with conventional vaned diffusers

NASA Astrophysics Data System (ADS)

Jaatinen, Ahti; Grönman, Aki; Turunen-Saaresti, Teemu; Backman, Jari

2011-06-01

Three vaned diffusers, designed to have high negative incidence (-8°) at the design operating point, are studied experimentally. The overall performance (efficiency and pressure ratio) are measured at three rotational speeds, and flow angles before and after the diffuser are measured at the design rotational speed and with three mass flow rates. The results are compared to corresponding results of the original vaneless diffuser design. Attention is paid to the performance at lower mass flows than the design mass flow. The results show that it is possible to improve the performance at mass flows lower than the design mass flow with a vaned diffuser designed with high negative incidence. However, with the vaned diffusers, the compressor still stalls at higher mass flow rates than with the vaneless one. The flow angle distributions after the diffuser are more uniform with the vaned diffusers.

Sucrose diffusion in aqueous solution

PubMed Central

Murray, Benjamin J.

2016-01-01

The diffusion of sugar in aqueous solution is important both in nature and in technological applications, yet measurements of diffusion coefficients at low water content are scarce. We report directly measured sucrose diffusion coefficients in aqueous solution. Our technique utilises a Raman isotope tracer method to monitor the diffusion of non-deuterated and deuterated sucrose across a boundary between the two aqueous solutions. At a water activity of 0.4 (equivalent to 90 wt% sucrose) at room temperature, the diffusion coefficient of sucrose was determined to be approximately four orders of magnitude smaller than that of water in the same material. Using literature viscosity data, we show that, although inappropriate for the prediction of water diffusion, the Stokes–Einstein equation works well for predicting sucrose diffusion under the conditions studied. As well as providing information of importance to the fundamental understanding of diffusion in binary solutions, these data have technological, pharmaceutical and medical implications, for example in cryopreservation. Moreover, in the atmosphere, slow organic diffusion may have important implications for aerosol growth, chemistry and evaporation, where processes may be limited by the inability of a molecule to diffuse between the bulk and the surface of a particle. PMID:27364512

High-grade glioma diffusive modeling using statistical tissue information and diffusion tensors extracted from atlases.

PubMed

Roniotis, Alexandros; Manikis, Georgios C; Sakkalis, Vangelis; Zervakis, Michalis E; Karatzanis, Ioannis; Marias, Kostas

2012-03-01

Glioma, especially glioblastoma, is a leading cause of brain cancer fatality involving highly invasive and neoplastic growth. Diffusive models of glioma growth use variations of the diffusion-reaction equation in order to simulate the invasive patterns of glioma cells by approximating the spatiotemporal change of glioma cell concentration. The most advanced diffusive models take into consideration the heterogeneous velocity of glioma in gray and white matter, by using two different discrete diffusion coefficients in these areas. Moreover, by using diffusion tensor imaging (DTI), they simulate the anisotropic migration of glioma cells, which is facilitated along white fibers, assuming diffusion tensors with different diffusion coefficients along each candidate direction of growth. Our study extends this concept by fully exploiting the proportions of white and gray matter extracted by normal brain atlases, rather than discretizing diffusion coefficients. Moreover, the proportions of white and gray matter, as well as the diffusion tensors, are extracted by the respective atlases; thus, no DTI processing is needed. Finally, we applied this novel glioma growth model on real data and the results indicate that prognostication rates can be improved. © 2012 IEEE

Sucralose Destabilization of Protein Structure.

PubMed

Chen, Lee; Shukla, Nimesh; Cho, Inha; Cohn, Erin; Taylor, Erika A; Othon, Christina M

2015-04-16

Sucralose is a commonly employed artificial sweetener that behaves very differently than its natural disaccharide counterpart, sucrose, in terms of its interaction with biomolecules. The presence of sucralose in solution is found to destabilize the native structure of two model protein systems: the globular protein bovine serum albumin and an enzyme staphylococcal nuclease. The melting temperature of these proteins decreases as a linear function of sucralose concentration. We correlate this destabilization to the increased polarity of the molecule. The strongly polar nature is manifested as a large dielectric friction exerted on the excited-state rotational diffusion of tryptophan using time-resolved fluorescence anisotropy. Tryptophan exhibits rotational diffusion proportional to the measured bulk viscosity for sucrose solutions over a wide range of concentrations, consistent with a Stokes-Einstein model. For sucralose solutions, however, the diffusion is dependent on the concentration, strongly diverging from the viscosity predictions, and results in heterogeneous rotational diffusion.

On the Variation of Zonal Gravity Coefficients of a Giant Planet Caused by Its Deep Zonal Flows

NASA Astrophysics Data System (ADS)

Kong, Dali; Zhang, Keke; Schubert, Gerald

2012-04-01

Rapidly rotating giant planets are usually marked by the existence of strong zonal flows at the cloud level. If the zonal flow is sufficiently deep and strong, it can produce hydrostatic-related gravitational anomalies through distortion of the planet's shape. This paper determines the zonal gravity coefficients, J 2n , n = 1, 2, 3, ..., via an analytical method taking into account rotation-induced shape changes by assuming that a planet has an effective uniform density and that the zonal flows arise from deep convection and extend along cylinders parallel to the rotation axis. Two different but related hydrostatic models are considered. When a giant planet is in rigid-body rotation, the exact solution of the problem using oblate spheroidal coordinates is derived, allowing us to compute the value of its zonal gravity coefficients \\bar{J}_{2n}, n=1,2,3, \\dots, without making any approximation. When the deep zonal flow is sufficiently strong, we develop a general perturbation theory for estimating the variation of the zonal gravity coefficients, \\Delta {J}_{2n}={J}_{2n}-\\bar{J}_{2n}, n=1,2,3, \\dots, caused by the effect of the deep zonal flows for an arbitrarily rapidly rotating planet. Applying the general theory to Jupiter, we find that the deep zonal flow could contribute up to 0.3% of the J 2 coefficient and 0.7% of J 4. It is also found that the shape-driven harmonics at the 10th zonal gravity coefficient become dominant, i.e., \\Delta {J}_{2n} \\,{\\ge}\\, \\bar{J}_{2n} for n >= 5.

Magnetic flux concentrations from dynamo-generated fields

NASA Astrophysics Data System (ADS)

Jabbari, S.; Brandenburg, A.; Losada, I. R.; Kleeorin, N.; Rogachevskii, I.

2014-08-01

Context. The mean-field theory of magnetized stellar convection gives rise to two distinct instabilities: the large-scale dynamo instability, operating in the bulk of the convection zone and a negative effective magnetic pressure instability (NEMPI) operating in the strongly stratified surface layers. The latter might be important in connection with magnetic spot formation. However, as follows from theoretical analysis, the growth rate of NEMPI is suppressed with increasing rotation rates. On the other hand, recent direct numerical simulations (DNS) have shown a subsequent increase in the growth rate. Aims: We examine quantitatively whether this increase in the growth rate of NEMPI can be explained by an α2 mean-field dynamo, and whether both NEMPI and the dynamo instability can operate at the same time. Methods: We use both DNS and mean-field simulations (MFS) to solve the underlying equations numerically either with or without an imposed horizontal field. We use the test-field method to compute relevant dynamo coefficients. Results: DNS show that magnetic flux concentrations are still possible up to rotation rates above which the large-scale dynamo effect produces mean magnetic fields. The resulting DNS growth rates are quantitatively reproduced with MFS. As expected for weak or vanishing rotation, the growth rate of NEMPI increases with increasing gravity, but there is a correction term for strong gravity and large turbulent magnetic diffusivity. Conclusions: Magnetic flux concentrations are still possible for rotation rates above which dynamo action takes over. For the solar rotation rate, the corresponding turbulent turnover time is about 5 h, with dynamo action commencing in the layers beneath.

Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

NASA Astrophysics Data System (ADS)

Wang, Haiyan; Gao, Xueyun; Ren, Huiping; Chen, Shuming; Yao, Zhaofeng

2018-01-01

The diffusion data and corresponding detailed insights are particularly important for the understanding of the related kinetic processes in Fe based alloys, e.g. solute strengthening, phase transition, solution treatment etc. We present a density function theory study of the diffusivity of self and solutes (La, Ce, Y and Nb) in fcc Fe. The five-frequency model was employed to calculate the microscopic parameters in the correlation factors of the solute diffusion. The interactions of the solutes with the first nearest-neighbor vacancy (1nn) are all attractive, and can be well understood on the basis of the combination of the strain-relief effects and the electronic effects. It is found that among the investigated species, Ce is the fastest diffusing solute in fcc Fe matrix followed by Nb, and the diffusion coefficients of these two solutes are about an order of magnitude higher than that of Fe self-diffusion. And the results show that the diffusion coefficient of La is slightly higher than that of Y, and both species are comparable to that of Fe self-diffusion.

Analysis of diffusion and binding in cells using the RICS approach.

PubMed

Digman, Michelle A; Gratton, Enrico

2009-04-01

The movement of macromolecules in cells is assumed to occur either through active transport or by diffusion. However, the determination of the diffusion coefficients in cells using fluctuation methods or FRAP frequently give diffusion coefficient that are orders of magnitude smaller than the diffusion coefficients measured for the same macromolecule in solution. It is assumed that the cell internal viscosity is partially responsible for this decrease in the apparent diffusion. When the apparent diffusion is too slow to be due to cytoplasm viscosity, it is assumed that weak binding of the macromolecules to immobile or quasi immobile structures is taking place. In this article, we derive equations for fitting of the RICS (Raster-scan Image Correlations Spectroscopy) data in cells to a model that includes transient binding to immobile structures, and we show that under some conditions, the spatio-temporal correlation provided by the RICS approach can distinguish the process of diffusion and weak binding. We apply the method to determine the diffusion in the cytoplasm and binding of Focal Adhesion Kinase-EGFP to adhesions in MEF cells.

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.

Neutral solute transport across osteochondral interface: A finite element approach.

PubMed

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

2016-12-08

Investigation of the solute transfer across articular cartilage and subchondral bone plate could nurture the understanding of the mechanisms of osteoarthritis (OA) progression. In the current study, we approached the transport of neutral solutes in human (slight OA) and equine (healthy) samples using both computed tomography and biphasic-solute finite element modeling. We developed a multi-zone biphasic-solute finite element model (FEM) accounting for the inhomogeneity of articular cartilage (superficial, middle and deep zones) and subchondral bone plate. Fitting the FEM model to the concentration-time curves of the cartilage and the equilibrium concentration of the subchondral plate/calcified cartilage enabled determination of the diffusion coefficients in the superficial, middle and deep zones of cartilage and subchondral plate. We found slightly higher diffusion coefficients for all zones in the human samples as compared to the equine samples. Generally the diffusion coefficient in the superficial zone of human samples was about 3-fold higher than the middle zone, the diffusion coefficient of the middle zone was 1.5-fold higher than that of the deep zone, and the diffusion coefficient of the deep zone was 1.5-fold higher than that of the subchondral plate/calcified cartilage. Those ratios for equine samples were 9, 2 and 1.5, respectively. Regardless of the species considered, there is a gradual decrease of the diffusion coefficient as one approaches the subchondral plate, whereas the rate of decrease is dependent on the type of species. Copyright © 2016 Elsevier Ltd. All rights reserved.

Mutual diffusion coefficients of heptane isomers in nitrogen: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Chae, Kyungchan; Violi, Angela

2011-01-01

The accurate knowledge of transport properties of pure and mixture fluids is essential for the design of various chemical and mechanical systems that include fluxes of mass, momentum, and energy. In this study we determine the mutual diffusion coefficients of mixtures composed of heptane isomers and nitrogen using molecular dynamics (MD) simulations with fully atomistic intermolecular potential parameters, in conjunction with the Green-Kubo formula. The computed results were compared with the values obtained using the Chapman-Enskog (C-E) equation with Lennard-Jones (LJ) potential parameters derived from the correlations of state values: MD simulations predict a maximum difference of 6% among isomers while the C-E equation presents that of 3% in the mutual diffusion coefficients in the temperature range 500-1000 K. The comparison of two approaches implies that the corresponding state principle can be applied to the models, which are only weakly affected by the anisotropy of the interaction potentials and the large uncertainty will be included in its application for complex polyatomic molecules. The MD simulations successfully address the pure effects of molecular structure among isomers on mutual diffusion coefficients by revealing that the differences of the total mutual diffusion coefficients for the six mixtures are caused mainly by heptane isomers. The cross interaction potential parameters, collision diameter σ _{12}, and potential energy well depth \\varepsilon _{12} of heptane isomers and nitrogen mixtures were also computed from the mutual diffusion coefficients.

Microscale diffusion measurements and simulation of a scaffold with a permeable strut.

PubMed

Lee, Seung Youl; Lee, Byung Ryong; Lee, Jongwan; Kim, Seongjun; Kim, Jung Kyung; Jeong, Young Hun; Jin, Songwan

2013-10-10

Electrospun nanofibrous structures provide good performance to scaffolds in tissue engineering. We measured the local diffusion coefficients of 3-kDa FITC-dextran in line patterns of electrospun nanofibrous structures fabricated by the direct-write electrospinning (DWES) technique using the fluorescence recovery after photobleaching (FRAP) method. No significant differences were detected between DWES line patterns fabricated with polymer supplied at flow rates of 0.1 and 0.5 mL/h. The oxygen diffusion coefficients of samples were estimated to be ~92%-94% of the oxygen diffusion coefficient in water based on the measured diffusion coefficient of 3-kDa FITC-dextran. We also simulated cell growth and distribution within spatially patterned scaffolds with struts consisting of either oxygen-permeable or non-permeable material. The permeable strut scaffolds exhibited enhanced cell growth. Saturated depths at which cells could grow to confluence were 15% deeper for the permeable strut scaffolds than for the non-permeable strut scaffold.

Determination of diffusion coefficient in disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Rani, Varsha; Sharma, Akanksha; Ghosh, Subhasis

2016-05-01

Charge carrier transport in organic semiconductors is dominated by positional and energetic disorder in Gaussian density of states (GDOS) and is characterized by hopping through localized states. Due to the immobilization of charge carriers in these localized states, significant non-uniform carrier distribution exists, resulting diffusive transport. A simple, nevertheless powerful technique to determine diffusion coefficient D in disordered organic semiconductors has been presented. Diffusion coefficients of charge carriers in two technologically important organic molecular semiconductors, Pentacene and copper phthalocyanine (CuPc) have been measured from current-voltage (J-V) characteristics of Al/Pentacene/Au and Al/CuPc/Au based Schottky diodes. Ideality factor g and carrier mobility μ have been calculated from the exponential and space charge limited region respectively of J-V characteristics. Classical Einstein relation is not valid in organic semiconductors due to energetic disorders in DOS. Using generalized Einstein relation, diffusion coefficients have been obtained to be 1.31×10-6 and 1.73×10-7 cm2/s for Pentacene and CuPc respectively.

The Hall effect in star formation

NASA Astrophysics Data System (ADS)

Braiding, C. R.; Wardle, M.

2012-05-01

Magnetic fields play an important role in star formation by regulating the removal of angular momentum from collapsing molecular cloud cores. Hall diffusion is known to be important to the magnetic field behaviour at many of the intermediate densities and field strengths encountered during the gravitational collapse of molecular cloud cores into protostars, and yet its role in the star formation process is not well studied. We present a semianalytic self-similar model of the collapse of rotating isothermal molecular cloud cores with both Hall and ambipolar diffusion, and similarity solutions that demonstrate the profound influence of the Hall effect on the dynamics of collapse. The solutions show that the size and sign of the Hall parameter can change the size of the protostellar disc by up to an order of magnitude and the protostellar accretion rate by 50 per cent when the ratio of the Hall to ambipolar diffusivities is varied between -0.5 ≤ηH/ηA≤ 0.2. These changes depend upon the orientation of the magnetic field with respect to the axis of rotation and create a preferred handedness to the solutions that could be observed in protostellar cores using next-generation instruments such as ALMA. Hall diffusion also determines the strength and position of the shocks that bound the pseudo and rotationally supported discs, and can introduce subshocks that further slow accretion on to the protostar. In cores that are not initially rotating (not examined here), Hall diffusion can even induce rotation, which could give rise to disc formation and resolve the magnetic braking catastrophe. The Hall effect clearly influences the dynamics of gravitational collapse and its role in controlling the magnetic braking and radial diffusion of the field merits further exploration in numerical simulations of star formation.

METAL DIFFUSION IN SMOOTHED PARTICLE HYDRODYNAMICS SIMULATIONS OF DWARF GALAXIES

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

Williamson, David; Martel, Hugo; Kawata, Daisuke, E-mail: david-john.williamson.1@ulaval.ca

2016-05-10

We perform a series of smoothed particle hydrodynamics simulations of isolated dwarf galaxies to compare different metal mixing models. In particular, we examine the role of diffusion in the production of enriched outflows and in determining the metallicity distributions of gas and stars. We investigate different diffusion strengths by changing the pre-factor of the diffusion coefficient, by varying how the diffusion coefficient is calculated from the local velocity distribution, and by varying whether the speed of sound is included as a velocity term. Stronger diffusion produces a tighter [O/Fe]–[Fe/H] distribution in the gas and cuts off the gas metallicity distributionmore » function at lower metallicities. Diffusion suppresses the formation of low-metallicity stars, even with weak diffusion, and also strips metals from enriched outflows. This produces a remarkably tight correlation between “metal mass-loading” (mean metal outflow rate divided by mean metal production rate) and the strength of diffusion, even when the diffusion coefficient is calculated in different ways. The effectiveness of outflows at removing metals from dwarf galaxies and the metal distribution of the gas is thus dependent on the strength of diffusion. By contrast, we show that the metallicities of stars are not strongly dependent on the strength of diffusion, provided that some diffusion is present.« less

Comparisons among MRI signs, apparent diffusion coefficient, and fractional anisotropy in dogs with a solitary intracranial meningioma or histiocytic sarcoma.

PubMed

Wada, Masae; Hasegawa, Daisuke; Hamamoto, Yuji; Yu, Yoshihiko; Fujiwara-Igarashi, Aki; Fujita, Michio

2017-07-01

Although MRI has become widely used in small animal practice, little is known about the validity of advanced MRI techniques such as diffusion-weighted imaging and diffusion tensor imaging. The aim of this retrospective analytical observational study was to investigate the characteristics of diffusion parameters, that is the apparent diffusion coefficient and fractional anisotropy, in dogs with a solitary intracranial meningioma or histiocytic sarcoma. Dogs were included based on the performance of diffusion MRI and histological confirmation. Statistical analyses were performed to compare apparent diffusion coefficient and fractional anisotropy for the two types of tumor in the intra- and peritumoral regions. Eleven cases with meningioma and six with histiocytic sarcoma satisfied the inclusion criteria. Significant differences in apparent diffusion coefficient value (× 10 -3 mm 2 /s) between meningioma vs. histiocytic sarcoma were recognized in intratumoral small (1.07 vs. 0.76) and large (1.04 vs. 0.77) regions of interest, in the peritumoral margin (0.93 vs. 1.08), and in the T2 high region (1.21 vs. 1.41). Significant differences in fractional anisotropy values were found in the peritumoral margin (0.29 vs. 0.24) and the T2 high region (0.24 vs. 0.17). The current study identified differences in measurements of apparent diffusion coefficient and fractional anisotropy for meningioma and histiocytic sarcoma in a small sample of dogs. In addition, we observed that all cases of intracranial histiocytic sarcoma showed leptomeningeal enhancement and/or mass formation invading into the sulci in the contrast study. Future studies are needed to determine the sensitivity of these imaging characteristics for differentiating between these tumor types. © 2017 American College of Veterinary Radiology.

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.

Diffusion kinetics of the glucose/glucose oxidase system in swift heavy ion track-based biosensors

NASA Astrophysics Data System (ADS)

Fink, Dietmar; Vacik, Jiri; Hnatowicz, V.; Muñoz Hernandez, G.; Garcia Arrelano, H.; Alfonta, Lital; Kiv, Arik

2017-05-01

For understanding of the diffusion kinetics and their optimization in swift heavy ion track-based biosensors, recently a diffusion simulation was performed. This simulation aimed at yielding the degree of enrichment of the enzymatic reaction products in the highly confined space of the etched ion tracks. A bunch of curves was obtained for the description of such sensors that depend only on the ratio of the diffusion coefficient of the products to that of the analyte within the tracks. As hitherto none of these two diffusion coefficients is accurately known, the present work was undertaken. The results of this paper allow one to quantify the previous simulation and hence yield realistic predictions of glucose-based biosensors. At this occasion, also the influence of the etched track radius on the diffusion coefficients was measured and compared with earlier prediction.

Measurement of shear-induced diffusion of red blood cells using dynamic light scattering-optical coherence tomography

NASA Astrophysics Data System (ADS)

Tang, Jianbo; Erdener, Sefik Evren; Li, Baoqiang; Fu, Buyin; Sakadzic, Sava; Carp, Stefan A.; Lee, Jonghwan; Boas, David A.

2018-02-01

Dynamic Light Scattering-Optical Coherence Tomography (DLS-OCT) takes the advantages of using DLS to measure particle flow and diffusion within an OCT resolution-constrained 3D volume, enabling the simultaneous measurements of absolute RBC velocity and diffusion coefficient with high spatial resolution. In this work, we applied DLS-OCT to measure both RBC velocity and the shear-induced diffusion coefficient within penetrating venules of the somatosensory cortex of anesthetized mice. Blood flow laminar profile measurements indicate a blunted laminar flow profile, and the degree of blunting decreases with increasing vessel diameter. The measured shear-induced diffusion coefficient was proportional to the flow shear rate with a magnitude of 0.1 to 0.5 × 10-6 mm2 . These results provide important experimental support for the recent theoretical explanation for why DCS is dominantly sensitive to RBC diffusive motion.

Comparison of nanoparticle diffusion using fluorescence correlation spectroscopy and differential dynamic microscopy within concentrated polymer solutions

NASA Astrophysics Data System (ADS)

Shokeen, Namita; Issa, Christopher; Mukhopadhyay, Ashis

2017-12-01

We studied the diffusion of nanoparticles (NPs) within aqueous entangled solutions of polyethylene oxide (PEO) by using two different optical techniques. Fluorescence correlation spectroscopy, a method widely used to investigate nanoparticle dynamics in polymer solution, was used to measure the long-time diffusion coefficient (D) of 25 nm radius particles within high molecular weight, Mw = 600 kg/mol PEO in water solutions. Differential dynamic microscopy (DDM) was used to determine the wave-vector dependent dynamics of NPs within the same polymer solutions. Our results showed good agreement between the two methods, including demonstration of normal diffusion and almost identical diffusion coefficients obtained by both techniques. The research extends the scope of DDM to study the dynamics and rheological properties of soft matter at a nanoscale. The measured diffusion coefficients followed a scaling theory, which can be explained by the coupling between polymer dynamics and NP motion.

The Steady-State Transport of Oxygen through Hemoglobin Solutions

PubMed Central

Keller, K. H.; Friedlander, S. K.

1966-01-01

The steady-state transport of oxygen through hemoglobin solutions was studied to identify the mechanism of the diffusion augmentation observed at low oxygen tensions. A novel technique employing a platinum-silver oxygen electrode was developed to measure the effective diffusion coefficient of oxygen in steady-state transport. The measurements were made over a wider range of hemoglobin and oxygen concentrations than previously reported. Values of the Brownian motion diffusion coefficient of oxygen in hemoglobin solution were obtained as well as measurements of facilitated transport at low oxygen tensions. Transport rates up to ten times greater than ordinary diffusion rates were found. Predictions of oxygen flux were made assuming that the oxyhemoglobin transport coefficient was equal to the Brownian motion diffusivity which was measured in a separate set of experiments. The close correlation between prediction and experiment indicates that the diffusion of oxyhemoglobin is the mechanism by which steady-state oxygen transport is facilitated. PMID:5943608

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.

Lateral diffusion of proteins in the periplasm of Escherichia coli.

PubMed Central

Brass, J M; Higgins, C F; Foley, M; Rugman, P A; Birmingham, J; Garland, P B

1986-01-01

We have introduced biologically active, fluorescently labeled maltose-binding protein into the periplasmic space of Escherichia coli and measured its lateral diffusion coefficient by the fluorescence photobleaching recovery method. Diffusion of this protein in the periplasm was found to be surprisingly low (lateral diffusion coefficient, 0.9 X 10(-10) cm2 s-1), about 1,000-fold lower than would be expected for diffusion in aqueous medium and almost 100-fold lower than for an equivalent-size protein in the cytoplasm. Galactose-binding protein, myoglobin, and cytochrome c were also introduced into the periplasm and had diffusion coefficients identical to that determined for the maltose-binding protein. For all proteins nearly 100% recovery of fluorescence was obtained after photobleaching, indicating that the periplasm is a single contiguous compartment surrounding the cell. These data have considerable implications for periplasmic structure and for the role of periplasmic proteins in transport and chemotaxis. Images PMID:3005237

Complex Analysis of Diffusion Transport and Microstructure of an Intervertebral Disk.

PubMed

Byvaltsev, V A; Kolesnikov, S I; Belykh, E G; Stepanov, I A; Kalinin, A A; Bardonova, L A; Sudakov, N P; Klimenkov, I V; Nikiforov, S B; Semenov, A V; Perfil'ev, D V; Bespyatykh, I V; Antipina, S L; Giers, M; Prul, M

2017-12-01

We studied the relationship between diffusion transport and morphological and microstructural organization of extracellular matrix of human intervertebral disk. Specimens of the lumbar intervertebral disks without abnormalities were studied ex vivo by diffusion-weighed magnetic resonance imaging, histological and immunohistochemical methods, and electron microscopy. Distribution of the diffusion coefficient in various compartments of the intervertebral disk was studied. Significant correlations between diffusion coefficient and cell density in the nucleus pulposus, posterior aspects of annulus fibrosus, and endplate at the level of the posterior annulus fibrosus were detected for each disk. In disks with nucleus pulposus diffusion coefficient below 15×10 -4 mm 2 /sec, collagens X and XI were detected apart from aggrecan and collagens I and II. The results supplement the concept on the relationship between the microstructure and cell composition of various compartments of the intervertebral disk and parameters of nutrient transport.

Nature of self-diffusion in two-dimensional fluids

NASA Astrophysics Data System (ADS)

Choi, Bongsik; Han, Kyeong Hwan; Kim, Changho; Talkner, Peter; Kidera, Akinori; Lee, Eok Kyun

2017-12-01

Self-diffusion in a two-dimensional simple fluid is investigated by both analytical and numerical means. We investigate the anomalous aspects of self-diffusion in two-dimensional fluids with regards to the mean square displacement, the time-dependent diffusion coefficient, and the velocity autocorrelation function (VACF) using a consistency equation relating these quantities. We numerically confirm the consistency equation by extensive molecular dynamics simulations for finite systems, corroborate earlier results indicating that the kinematic viscosity approaches a finite, non-vanishing value in the thermodynamic limit, and establish the finite size behavior of the diffusion coefficient. We obtain the exact solution of the consistency equation in the thermodynamic limit and use this solution to determine the large time asymptotics of the mean square displacement, the diffusion coefficient, and the VACF. An asymptotic decay law of the VACF resembles the previously known self-consistent form, 1/(t\\sqrt{{ln}t}), however with a rescaled time.

An inverse moisture diffusion algorithm for the determination of diffusion coefficient

Treesearch

Jen Y. Liu; William T. Simpson; Steve P. Verrill

2000-01-01

The finite difference approximation is applied to estimate the moisture-dependent diffusion coefficient by utilizing test data of isothermal moisture desorption in northern red oak (Quercus rubra). The test data contain moisture distributions at discrete locations across the thickness of specimens, which coincides with the radial direction of northern red oak, and at...

An inverse moisture diffusion algorithm for the determination of diffusion coefficient

Treesearch

Jen Y. Liu; William T. Simpson; Steve P. Verrill

2001-01-01

The finite difference approximation is applied to estimate the moisture-dependent diffusion coefficient by utilizing test data of isothermal moisture desorption in northern red oak (Quercus rubra). The test data contain moisture distributions at discrete locations across the thickness of specimens, which coincides with the radial direction of northern red oak, and at...

Correlation Between Minimum Apparent Diffusion Coefficient (ADCmin) and Tumor Cellularity: A Meta-analysis.

PubMed

Surov, Alexey; Meyer, Hans Jonas; Wienke, Andreas

2017-07-01

Diffusion-weighted imaging (DWI) is a magnetic resonance imaging (MRI) technique based on measure of water diffusion that can provide information about tissue microstructure, especially about cell count. Increase of cell density induces restriction of water diffusion and decreases apparent diffusion coefficient (ADC). ADC can be divided into three sub-parameters: ADC minimum or ADC min , mean ADC or ADC mean and ADC maximum or ADC max Some studies have suggested that ADC min shows stronger correlations with cell count in comparison to other ADC fractions and may be used as a parameter for estimation of tumor cellularity. The aim of the present meta-analysis was to summarize correlation coefficients between ADC min and cellularity in different tumors based on large patient data. For this analysis, MEDLINE database was screened for associations between ADC and cell count in different tumors up to September 2016. For this work, only data regarding ADC min were included. Overall, 12 publications with 317 patients were identified. Spearman's correlation coefficient was used to analyze associations between ADC min and cellularity. The reported Pearson correlation coefficients in some publications were converted into Spearman correlation coefficients. The pooled correlation coefficient for all included studies was ρ=-0.59 (95% confidence interval (CI)=-0.72 to -0.45), heterogeneity Tau 2 =0.04 (p<0.0001), I 2 =73%, test for overall effect Z=8.67 (p<0.00001). ADC min correlated moderately with tumor cellularity. The calculated correlation coefficient is not stronger in comparison to the reported coefficient for ADC mean and, therefore, ADC min does not represent a better means to reflect cellularity. Copyright© 2017, International Institute of Anticancer Research (Dr. George J. Delinasios), All rights reserved.

Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient.

PubMed

Kowsari, M H; Alavi, Saman; Ashrafizaadeh, Mahmud; Najafi, Bijan

2008-12-14

Molecular dynamics simulations are used to study the dynamics and transport properties of 12 room-temperature ionic liquids of the 1-alkyl-3-methylimidazolium [amim](+) (alkyl = methyl, ethyl, propyl, and butyl) family with PF(6)(-), NO(3)(-), and Cl(-) counterions. The explicit atom transferable force field of Canongia Lopes et al. [J. Phys. Chem. B 108, 2038 (2004)] is used in the simulations. In this first part, the dynamics of the ionic liquids are characterized by studying the mean-square displacement (MSD) and the velocity autocorrelation function (VACF) for the centers of mass of the ions at 400 K. Trajectory averaging was employed to evaluate the diffusion coefficients at two temperatures from the linear slope of MSD(t) functions in the range of 150-300 ps and from the integration of the VACF(t) functions at 400 K. Detailed comparisons are made between the diffusion results from the MSD and VACF methods. The diffusion coefficients from the integration of the VACFs are closer to experimental values than the diffusion coefficients calculated from the slope of MSDs. Both methods can show good agreement with experiment in predicting relative trends in the diffusion coefficients and determining the role of the cation and anion structures on the dynamical behavior of this family of ionic liquids. The MSD and self-diffusion of relatively heavier imidazolium cations are larger than those of the lighter anions from the Einstein results, except for the case of [bmim][Cl]. The cationic transference number generally decreases with temperature, in good agreement with experiments. For the same anion, the cationic transference numbers decrease with increasing length of the alkyl chain, and for the same cation, the trends in the cationic transference numbers are [NO(3)](-) < [Cl](-) < [PF(6)](-). The trends in the diffusion coefficient in the series of cations with identical anions are [emim](+) > [pmim](+) > [bmim](+) and those for anions with identical cations are [NO(3)](-) > [PF(6)](-) > [Cl](-). The [dmim](+) has a relatively low diffusion coefficient due to its symmetric structure and good packing in the liquid phase. The major factor for determining the magnitude of the self-diffusion is the geometric shape of the anion of the ionic liquid. Other important factors are the ion size and the charge delocalization in the anion.

Mass diffusion coefficient measurement for vitreous humor using FEM and MRI

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

New sensitive micro-measurements of dynamic surface tension and diffusion coefficients: Validated and tested for the adsorption of 1-Octanol at a microscopic air-water interface and its dissolution into water.

PubMed

Kinoshita, Koji; Parra, Elisa; Needham, David

2017-02-15

Currently available dynamic surface tension (DST) measurement methods, such as Wilhelmy plate, droplet- or bubble-based methods, still have various experimental limitations such as the large size of the interface, convection in the solution, or a certain "dead time" at initial measurement. These limitations create inconsistencies for the kinetic analysis of surfactant adsorption/desorption, especially significant for ionic surfactants. Here, the "micropipette interfacial area-expansion method" was introduced and validated as a new DST measurement having a high enough sensitivity to detect diffusion controlled molecular adsorption at the air-water interfaces. To validate the new technique, the diffusion coefficient of 1-Octanol in water was investigated with existing models: the Ward Tordai model for the long time adsorption regime (1-100s), and the Langmuir and Frumkin adsorption isotherm models for surface excess concentration. We found that the measured diffusion coefficient of 1-Octanol, 7.2±0.8×10 -6 cm 2 /s, showed excellent agreement with the result from an alternative method, "single microdroplet catching method", to measure the diffusion coefficient from diffusion-controlled microdroplet dissolution, 7.3±0.1×10 -6 cm 2 /s. These new techniques for determining adsorption and diffusion coefficients can apply for a range of surface active molecules, especially the less-characterized ionic surfactants, and biological compounds such as lipids, peptides, and proteins. Copyright © 2016 Elsevier Inc. All rights reserved.

Anomalous diffusion and scaling in coupled stochastic processes

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

Bel, Golan; Nemenman, Ilya

2009-01-01

Inspired by problems in biochemical kinetics, we study statistical properties of an overdamped Langevin processes with the friction coefficient depending on the state of a similar, unobserved, process. Integrating out the latter, we derive the Pocker-Planck the friction coefficient of the first depends on the state of the second. Integrating out the latter, we derive the Focker-Planck equation for the probability distribution of the former. This has the fonn of diffusion equation with time-dependent diffusion coefficient, resulting in an anomalous diffusion. The diffusion exponent can not be predicted using a simple scaling argument, and anomalous scaling appears as well. Themore » diffusion exponent of the Weiss-Havlin comb model is derived as a special case, and the same exponent holds even for weakly coupled processes. We compare our theoretical predictions with numerical simulations and find an excellent agreement. The findings caution against treating biochemical systems with unobserved dynamical degrees of freedom by means of standandard, diffusive Langevin descritpion.« less

Influence of structure properties on protein-protein interactions-QSAR modeling of changes in diffusion coefficients.

PubMed

Bauer, Katharina Christin; Hämmerling, Frank; Kittelmann, Jörg; Dürr, Cathrin; Görlich, Fabian; Hubbuch, Jürgen

2017-04-01

Information about protein-protein interactions provides valuable knowledge about the phase behavior of protein solutions during the biopharmaceutical production process. Up to date it is possible to capture their overall impact by an experimentally determined potential of mean force. For the description of this potential, the second virial coefficient B22, the diffusion interaction parameter kD, the storage modulus G', or the diffusion coefficient D is applied. In silico methods do not only have the potential to predict these parameters, but also to provide deeper understanding of the molecular origin of the protein-protein interactions by correlating the data to the protein's three-dimensional structure. This methodology furthermore allows a lower sample consumption and less experimental effort. Of all in silico methods, QSAR modeling, which correlates the properties of the molecule's structure with the experimental behavior, seems to be particularly suitable for this purpose. To verify this, the study reported here dealt with the determination of a QSAR model for the diffusion coefficient of proteins. This model consisted of diffusion coefficients for six different model proteins at various pH values and NaCl concentrations. The generated QSAR model showed a good correlation between experimental and predicted data with a coefficient of determination R2 = 0.9 and a good predictability for an external test set with R2 = 0.91. The information about the properties affecting protein-protein interactions present in solution was in agreement with experiment and theory. Furthermore, the model was able to give a more detailed picture of the protein properties influencing the diffusion coefficient and the acting protein-protein interactions. Biotechnol. Bioeng. 2017;114: 821-831. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Multiple-scattering coefficients and absorption controlled diffusive processes

NASA Astrophysics Data System (ADS)

Godoy, Salvador; García-Colín, L. S.; Micenmacher, Victor

1999-11-01

Multiple-scattering transmission and reflection coefficients (T,R) are introduced in addition to the diffusion coefficient D for the description of ballistic diffusion in the presence of absorption. For 1D (one-dimensional) systems, the measurement of only one between T and D imposes restrictions on the possible values of the other. If D is measured, then T is bounded between the Landauer and Lambert-Beer equations. Measurements of both (T,D) imply the theoretical knowledge of the microscopic absorption Σa and scattering rΣs cross sections.

Calibration-free concentration analysis for an analyte prone to self-association.

PubMed

Imamura, Hiroshi; Honda, Shinya

2017-01-01

Calibration-free concentration analysis (CFCA) based on surface plasmon resonance uses the diffusion coefficient of an analyte to determine the concentration of that analyte in a bulk solution. In general, CFCA is avoided when investigating analytes prone to self-association, as the heterogeneous diffusion coefficient results in a loss of precision. The derivation for self-association of the analyte was presented here. By using the diffusion coefficient for the monomeric state, CFCA provides the lowest possible concentration even though the analyte is self-associated. Copyright © 2016 Elsevier Inc. All rights reserved.

A novel method for effective diffusion coefficient measurement in gas diffusion media of polymer electrolyte fuel cells

NASA Astrophysics Data System (ADS)

Yang, Linlin; Sun, Hai; Fu, Xudong; Wang, Suli; Jiang, Luhua; Sun, Gongquan

2014-07-01

A novel method for measuring effective diffusion coefficient of porous materials is developed. The oxygen concentration gradient is established by an air-breathing proton exchange membrane fuel cell (PEMFC). The porous sample is set in a sample holder located in the cathode plate of the PEMFC. At a given oxygen flux, the effective diffusion coefficients are related to the difference of oxygen concentration across the samples, which can be correlated with the differences of the output voltage of the PEMFC with and without inserting the sample in the cathode plate. Compared to the conventional electrical conductivity method, this method is more reliable for measuring non-wetting samples.

Critical role for mesoscale eddy diffusion in supplying oxygen to hypoxic ocean waters

NASA Astrophysics Data System (ADS)

Gnanadesikan, Anand; Bianchi, Daniele; Pradal, Marie-Aude

2013-10-01

of the oceanic lateral eddy diffusion coefficient Aredi vary by more than an order of magnitude, ranging from less than a few hundred m2/s to thousands of m2/s. This uncertainty has first-order implications for the intensity of oceanic hypoxia, which is poorly simulated by the current generation of Earth System Models. Using satellite-based estimate of oxygen consumption in hypoxic waters to estimate the required diffusion coefficient for these waters gives a value of order 1000 m2/s. Varying Aredi across a suite of Earth System Models yields a broadly consistent result given a thermocline diapycnal diffusion coefficient of 1 × 10-5 m2/s.

Lateral mobility of plasma membrane proteins in dividing eggs of the loach (Misgurnus fossilis): Regional differences and changes during the cell cycle.

PubMed

Bozhkova, V P; Budayova, M; Kvasnicka, P; Cigankova, N; Chorvat, D

1994-12-01

Regional differences in lateral diffusion rates of fluorescence-labeled proteins have been studied in the plasma membrane of dividing eggs of the loach (Misgurnus fossilis) by fluorescence recovery after photobleaching (FRAP). Apparent animal-vegetal differences in fluorescence intensity, lateral diffusion coefficients, and fractions of mobile proteins have been found, with all these quantities being higher in the animal pole region than in the yolk region. Cyclic changes in protein diffusion coefficients and mobile fractions during the first few cell cycles have also been recorded. Soon after the end of a cleavage, the diffusion coefficient reaches its minimal value and increases rapidly before the next cleavage.

Hybrid diffusion-P3 equation in N-layered turbid media: steady-state domain.

PubMed

Shi, Zhenzhi; Zhao, Huijuan; Xu, Kexin

2011-10-01

This paper discusses light propagation in N-layered turbid media. The hybrid diffusion-P3 equation is solved for an N-layered finite or infinite turbid medium in the steady-state domain for one point source using the extrapolated boundary condition. The Fourier transform formalism is applied to derive the analytical solutions of the fluence rate in Fourier space. Two inverse Fourier transform methods are developed to calculate the fluence rate in real space. In addition, the solutions of the hybrid diffusion-P3 equation are compared to the solutions of the diffusion equation and the Monte Carlo simulation. For the case of small absorption coefficients, the solutions of the N-layered diffusion equation and hybrid diffusion-P3 equation are almost equivalent and are in agreement with the Monte Carlo simulation. For the case of large absorption coefficients, the model of the hybrid diffusion-P3 equation is more precise than that of the diffusion equation. In conclusion, the model of the hybrid diffusion-P3 equation can replace the diffusion equation for modeling light propagation in the N-layered turbid media for a wide range of absorption coefficients.

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

Diffusion measurement from observed transverse beam echoes

DOE PAGES

Sen, Tanaji; Fischer, Wolfram

2017-01-09

For this research, we study the measurement of transverse diffusion through beam echoes. We revisit earlier observations of echoes in RHIC and apply an updated theoretical model to these measurements. We consider three possible models for the diffusion coefficient and show that only one is consistent with measured echo amplitudes and pulse widths. This model allows us to parameterize the diffusion coefficients as functions of bunch charge. We demonstrate that echoes can be used to measure diffusion much quicker than present methods and could be useful to a variety of hadron synchrotrons.

Random diffusion and leverage effect in financial markets.

PubMed

Perelló, Josep; Masoliver, Jaume

2003-03-01

We prove that Brownian market models with random diffusion coefficients provide an exact measure of the leverage effect [J-P. Bouchaud et al., Phys. Rev. Lett. 87, 228701 (2001)]. This empirical fact asserts that past returns are anticorrelated with future diffusion coefficient. Several models with random diffusion have been suggested but without a quantitative study of the leverage effect. Our analysis lets us to fully estimate all parameters involved and allows a deeper study of correlated random diffusion models that may have practical implications for many aspects of financial markets.

Comparison of the Radiative Two-Flux and Diffusion Approximations

NASA Technical Reports Server (NTRS)

Spuckler, Charles M.

2006-01-01

Approximate solutions are sometimes used to determine the heat transfer and temperatures in a semitransparent material in which conduction and thermal radiation are acting. A comparison of the Milne-Eddington two-flux approximation and the diffusion approximation for combined conduction and radiation heat transfer in a ceramic material was preformed to determine the accuracy of the diffusion solution. A plane gray semitransparent layer without a substrate and a non-gray semitransparent plane layer on an opaque substrate were considered. For the plane gray layer the material is semitransparent for all wavelengths and the scattering and absorption coefficients do not vary with wavelength. For the non-gray plane layer the material is semitransparent with constant absorption and scattering coefficients up to a specified wavelength. At higher wavelengths the non-gray plane layer is assumed to be opaque. The layers are heated on one side and cooled on the other by diffuse radiation and convection. The scattering and absorption coefficients were varied. The error in the diffusion approximation compared to the Milne-Eddington two flux approximation was obtained as a function of scattering coefficient and absorption coefficient. The percent difference in interface temperatures and heat flux through the layer obtained using the Milne-Eddington two-flux and diffusion approximations are presented as a function of scattering coefficient and absorption coefficient. The largest errors occur for high scattering and low absorption except for the back surface temperature of the plane gray layer where the error is also larger at low scattering and low absorption. It is shown that the accuracy of the diffusion approximation can be improved for some scattering and absorption conditions if a reflectance obtained from a Kubelka-Munk type two flux theory is used instead of a reflection obtained from the Fresnel equation. The Kubelka-Munk reflectance accounts for surface reflection and radiation scattered back by internal scattering sites while the Fresnel reflection only accounts for surface reflections.

Turbulent particle transport as a function of toroidal rotation in DIII-D H-mode plasmas

DOE PAGES

Wang, Xin; Mordijck, Saskia; Zeng, Lei; ...

2016-03-01

In this paper we show how changes in toroidal rotation, by controlling the injected torque, affect particle transport and confinement. The toroidal rotation is altered using the co- and counter neutral beam injection (NBI) in low collisionality H-mode plasmas on DIII-D with dominant electron cyclotron heating (ECH). We find that there is no correlation between the toroidal rotation shear and the inverse density gradient, which is observed on AUG whenmore » $${{T}_{\\text{e}}}/{{T}_{\\text{i}}}$$ is varied using ECH (Angioni et al 2011 Phys. Rev. Lett. 107 215003). In DIII-D, we find that in a discharge with balanced torque injection, the $$E\\times B$$ shear is smaller than the linear gyrokinetic growth rate for small $${{k}_{\\theta}}{{\\rho}_{s}}$$ for $$\\rho =0.6$$ –0.85. This results in lower particle confinement. In the co- and counter- injected discharges the $$E\\times B$$ shear is larger or close to the linear growth rate at the plasma edge and both configurations have higher particle confinement. In order to measure particle transport, we use a small periodic perturbative gas puff. This gas puff perturbs the density profiles and allows us to extract the perturbed diffusion and inward pinch coefficients. We observe a strong increase in the inward particle pinch in the counter-torque injected plasma. Lastly, the calculated quasi-linear particle flux, nor the linear growth rates using TGLF agree with experimental observations.« less

Spiral diffusion of rotating self-propellers with stochastic perturbation

NASA Astrophysics Data System (ADS)

Nourhani, Amir; Ebbens, Stephen J.; Gibbs, John G.; Lammert, Paul E.

2016-09-01

Translationally diffusive behavior arising from the combination of orientational diffusion and powered motion at microscopic scales is a known phenomenon, but the peculiarities of the evolution of expected position conditioned on initial position and orientation have been neglected. A theory is given of the spiral motion of the mean trajectory depending upon propulsion speed, angular velocity, orientational diffusion, and rate of random chirality reversal. We demonstrate the experimental accessibility of this effect using both tadpole-like and Janus sphere dimer rotating motors. Sensitivity of the mean trajectory to the kinematic parameters suggest that it may be a useful way to determine those parameters.

Wave Augmented Diffuser for Centrifugal Compressor

NASA Technical Reports Server (NTRS)

Skoch, Gary J. (Inventor); Paxson, Daniel E. (Inventor)

2001-01-01

A wave augmented diffuser for a centrifugal compressor surrounds the outlet of an impeller that rotates on a drive shaft having an axis of rotation. The impeller brings flow in in an axial direction and imparts kinetic energy to the flow discharging it in radial and tangential directions. The flow is discharged into a plurality of circumferentially disposed wave chambers. The wave chambers are periodically opened and closed by a rotary valve such that the flow through the diffuser is unsteady. The valve includes a plurality of valve openings that are periodically brought into and out of fluid communication with the wave chambers. When the wave chambers are closed, a reflected compression wave moves upstream towards the diffuser bringing the flow into the wave chamber to rest. This action recovers the kinetic energy from the flow and limits any boundary layer growth. The flow is then discharged in an axial direction through an opening in the valve plate when the valve plate is rotated to an open position. The diffuser thus efficiently raises the static pressure of the fluid and discharges an axially directed flow at a radius that is predominantly below the maximum radius of the diffuser.

Non-destructive testing method for determining the solvent diffusion coefficient in the porous materials products

NASA Astrophysics Data System (ADS)

Belyaev, V. P.; Mishchenko, S. V.; Belyaev, P. S.

2018-01-01

Ensuring non-destructive testing of products in industry is an urgent task. Most of the modern methods for determining the diffusion coefficient in porous materials have been developed for bodies of a given configuration and size. This leads to the need for finished products destruction to make experimental samples from them. The purpose of this study is the development of a dynamic method that allows operatively determine the diffusion coefficient in finished products from porous materials without destroying them. The method is designed to investigate the solvents diffusion coefficient in building constructions from materials having a porous structure: brick, concrete and aerated concrete, gypsum, cement, gypsum or silicate solutions, gas silicate blocks, heat insulators, etc. A mathematical model of the method is constructed. The influence of the design and measuring device operating parameters on the method accuracy is studied. The application results of the developed method for structural porous products are presented.

Identification of diffusive transport properties of poly(vinyl alcohol) hydrogels from reservoir test.

PubMed

Kazimierska-Drobny, Katarzyna; Kaczmarek, Mariusz

2013-12-01

In this paper the identification of diffusion coefficient, retardation factor and surface distribution coefficient for selected salts in poly(vinyl alcohol) hydrogels is performed. The identification of the transport parameters is based on the previously developed inverse problem technique using experimental data from the reservoir test and the solution of the diffusive transport equation with linear equilibrium sorption. The estimated values of diffusion coefficient are: for physiological fluid (6.30±0.10)×10(-10) m(2)/s, for 1 M NaCl (6.42±0.39)×10(-10) m(2)/s, and for 1 M KCl (7.94±0.38)×10(-10) m(2)/s. The retardation factor for all tested materials and salts is equal or close to one. The average value of the effective surface distribution coefficient is equal to 0.5. © 2013 Elsevier B.V. All rights reserved.

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

A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory.

PubMed

Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

2015-12-15

Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber. Copyright © 2015 Elsevier B.V. All rights reserved.

Boron diffusion in bcc-Fe studied by first-principles calculations

NASA Astrophysics Data System (ADS)

Xianglong, Li; Ping, Wu; Ruijie, Yang; Dan, Yan; Sen, Chen; Shiping, Zhang; Ning, Chen

2016-03-01

The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D0 = 1.05 × 10-7 exp (-0.75 eV/kT) m2 · s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 = 1.22 × 10-6 f1 exp (-2.27 eV/kT) m2 · s-1 and D2 ≈ 8.36 × 10-6 exp (-4.81 eV/kT) m2 · s-1, respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy (bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments. Project supported by the National Natural Science Foundation of China (Grant No. 51276016) and the National Basic Research Program of China (Grant No. 2012CB720406).

Transfer coefficients in ultracold strongly coupled plasma

NASA Astrophysics Data System (ADS)

Bobrov, A. A.; Vorob'ev, V. S.; Zelener, B. V.

2018-03-01

We use both analytical and molecular dynamic methods for electron transfer coefficients in an ultracold plasma when its temperature is small and the coupling parameter characterizing the interaction of electrons and ions exceeds unity. For these conditions, we use the approach of nearest neighbor to determine the average electron (ion) diffusion coefficient and to calculate other electron transfer coefficients (viscosity and electrical and thermal conductivities). Molecular dynamics simulations produce electronic and ionic diffusion coefficients, confirming the reliability of these results. The results compare favorably with experimental and numerical data from earlier studies.

Response of radiation belt simulations to different radial diffusion coefficients for relativistic and ultra-relativistic electrons

NASA Astrophysics Data System (ADS)

Drozdov, Alexander; Mann, Ian; Baker, Daniel N.; Subbotin, Dmitriy; Ozeke, Louis; Shprits, Yuri; Kellerman, Adam

Two parameterizations of the resonant wave-particle interactions of electrons with ULF waves in the magnetosphere by Brautigam and Albert [2000] and Ozeke et al. [2012] are evaluated using the Versatile Electron Radiation Belt (VERB) diffusion code to estimate the effect of changing a diffusion coefficient on the radiation belt simulation. The period of investigation includes geomagnetically quiet and active time. The simulations take into account wave-particle interactions represented by radial diffusion transport, local acceleration, losses due to pitch-angle diffusion, and mixed diffusion. 1. Brautigam, D. H., and J. M. Albert (2000), Radial diffusion analysis of outer radiation belt electrons during the October 9, 1990, magnetic storm, J. Geophys. Res., 105(A1), 291-309, doi:10.1029/1999JA900344 2. Ozeke, L. G., I. R. Mann, K. R. Murphy, I. J. Rae, D. K. Milling, S. R. Elkington, A. A. Chan, and H. J. Singer (2012), ULF wave derived radiation belt radial diffusion coefficients, J. Geophys. Res., 117, A04222, doi:10.1029/2011JA017463.

Augmentation of oxygen transport by various hemoglobins as determined by pulsed field gradient NMR.

PubMed

Budhiraja, Vikas; Hellums, J David; Post, Jan F M

2002-11-01

Diffusion of oxyhemoglobin has been shown to augment the oxygen transport inside the red blood cells. Measurement of hemoglobin diffusion coefficients by pulsed-field gradient (PFG) nuclear magnetic resonance (NMR) technique can be used for estimating this augmentation effect. Self-diffusion coefficients of polymerized and unpolymerized bovine hemoglobin (Hb) and several other proteins were measured using this technique. The Hb diffusion coefficient was used to determine the effective permeability of oxygen and augmentation of oxygen transport through samples of Hb solutions due to diffusion of oxyhemoglobin. The values compared well with our previous diffusion cell measurements of effective diffusivity and augmentation. Our NMR studies show that even at low concentrations the augmentation of oxygen transport due to diffusion can be significant. The PFG NMR technique can thus provide an accurate and easy method for measuring augmentation of oxygen transport, especially in dilute samples of Hb. The results on polyhemoglobin and high-molecular-weight hemoglobin are of both basic interest and practical value in assessing the promise and performance of hemoglobin-based blood substitutes.

Relative Roles of Gap Junction Channels and Cytoplasm in Cell-to-Cell Diffusion of Fluorescent Tracers

NASA Astrophysics Data System (ADS)

Safranyos, Richard G. A.; Caveney, Stanley; Miller, James G.; Petersen, Nils O.

1987-04-01

Intercellular (tissue) diffusion of molecules requires cytoplasmic diffusion and diffusion through gap junctional (or cell-to-cell) channels. The rates of tissue and cytoplasmic diffusion of fluorescent tracers, expressed as an effective diffusion coefficient, De, and a cytoplasmic diffusion coefficient, Dcyt, have been measured among the developing epidermal cells of a larval beetle, Tenebrio molitor L., to determine the contribution of the junctional channels to intercellular diffusion. Tracer diffusion was measured by injecting fluorescent tracers into cells and quantitating the rate of subsequent spread into adjacent cells. Cytoplasmic diffusion was determined by fluorescence photobleaching. These experiments show that gap junctional channels constitute approximately 70-80% of the total cell-to-cell resistance to the diffusion of organic tracers at high concentrations in this tissue. At low concentrations, however, the binding of tracer to cytoplasm slows down the cytoplasmic diffusion, which may limit intercellular diffusion.

Diffusion of protein through the human cornea.

PubMed

Charalel, Resmi A; Engberg, Kristin; Noolandi, Jaan; Cochran, Jennifer R; Frank, Curtis; Ta, Christopher N

2012-01-01

To determine the rate of diffusion of myoglobin and bovine serum albumin (BSA) through the human cornea. These small proteins have hydrodynamic diameters of approximately 4.4 and 7.2 nm, and molecular weights of 16.7 and 66 kDa, for myoglobin and BSA, respectively. Diffusion coefficients were measured using a diffusion chamber where the protein of interest and balanced salt solution were in different chambers separated by an ex vivo human cornea. Protein concentrations in the balanced salt solution chamber were measured over time. Diffusion coefficients were calculated using equations derived from Fick's law and conservation of mass in a closed system. Our experiments demonstrate that the diffusion coefficient of myoglobin is 5.5 ± 0.9 × 10(-8) cm(2)/s (n = 8; SD = 1.3 × 10(-8) cm(2)/s; 95% CI: 4.6 × 10(-8) to 6.4 × 10(-8) cm(2)/s) and the diffusion coefficient of BSA is 3.1 ± 1.0 × 10(-8) cm(2)/s (n = 8; SD = 1.4 × 10(-8) cm(2)/s; 95% CI: 2.1 × 10(-8) to 4.1 × 10(-8) cm(2)/s). Our study suggests that molecules as large as 7.2 nm may be able to passively diffuse through the human cornea. With applications in pharmacotherapy and the development of an artificial cornea, further experiments are warranted to fully understand the limits of human corneal diffusion and its clinical relevance. Copyright © 2012 S. Karger AG, Basel.

The electron diffusion coefficient in Jupiter's magnetosphere

NASA Technical Reports Server (NTRS)

Birmingham, T.; Northrop, T.; Baxter, R.; Hess, W.; Lojko, M.

1974-01-01

A steady-state model of Jupiter's electron radiation belt is developed. The model includes injection from the solar wind, radial diffusion, energy degradation by synchrotron radiation, and absorption at Jupiter's surface. A diffusion coefficient of the form D sub RR/R sub J squared = k times R to the m-th power is assumed, and then observed data on synchrotron radiation are used to fit the model. The free parameters determined from this fit are m = 1.95 plus or minus 0.5, k = 1.7 plus or minus 0.5 x 10 to the 9th power per sec, and the magnetic moment of injected particles equals 770 plus or minus 300 MeV/G. The value of m shows quite clearly that the diffusion is not caused by magnetic pumping by a variable solar wind or by a fluctuating convection electric field. The process might be field line exchange driven by atmospheric-ionospheric winds; our diffusion coefficient has roughly the same radial dependence but is considerably smaller in magnitude than the upper bound diffusion coefficients recently suggested for this process by Brice and McDonough (1973) and Jacques and Davis (1972).

In situ estimation of the effective chemical diffusion coefficient of a rock matrix in a fractured aquifer

USGS Publications Warehouse

Gebrekristos, R.A.; Shapiro, A.M.; Usher, B.H.

2008-01-01

An in situ method of estimating the effective diffusion coefficient for a chemical constituent that diffuses into the primary porosity of a rock is developed by abruptly changing the concentration of the dissolved constituent in a borehole in contact with the rock matrix and monitoring the time-varying concentration. The experiment was conducted in a borehole completed in mudstone on the campus of the University of the Free State in Bloemfontein, South Africa. Numerous tracer tests were conducted at this site, which left a residual concentration of sodium chloride in boreholes that diffused into the rock matrix over a period of years. Fresh water was introduced into a borehole in contact with the mudstone, and the time-varying increase of chloride was observed by monitoring the electrical conductivity (EC) at various depths in the borehole. Estimates of the effective diffusion coefficient were obtained by interpreting measurements of EC over 34 d. The effective diffusion coefficient at a depth of 36 m was approximately 7.8??10-6 m2/d, but was sensitive to the assumed matrix porosity. The formation factor and mass flux for the mudstone were also estimated from the experiment. ?? Springer-Verlag 2007.

Understanding of Relationship between Phospholipid Membrane Permeability and Self-Diffusion Coefficients of Some Drugs and Biologically Active Compounds in Model Solvents.

PubMed

Blokhina, Svetlana V; Volkova, Tatyana V; Golubev, Vasiliy A; Perlovich, German L

2017-10-02

In this work we measured self-diffusion coefficients of 5 drugs (aspirin, caffeine, ethionamide, salicylic acid, and paracetamol) and 11 biologically active compounds of similar structure in deuterated water and 1-octanol by NMR. It has been found that an increase in the van der Waals volume of the molecules of the studied substances result in reduction of their diffusion mobility in both solvents. The analysis of the experimental data showed the influence of chemical nature and structural isomerization of the molecules on the diffusion mobility. Apparent permeability coefficients of the studied compounds were determined using an artificial phospholipid membrane made of egg lecithin as a model of in vivo absorption. Distribution coefficients in 1-octanol/buffer pH 7.4 system were measured. For the first time the model of the passive diffusion through the phospholipid membrane was validated based on the experimental data. To this end, the passive diffusion was considered as an additive process of molecule passage through the aqueous boundary layer before the membrane and 1-octanol barrier simulating the lipid layer of the membrane.

Effect of Hydrodynamic Interactions on Self-Diffusion of Quasi-Two-Dimensional Colloidal Hard Spheres.

PubMed

Thorneywork, Alice L; Rozas, Roberto E; Dullens, Roel P A; Horbach, Jürgen

2015-12-31

We compare experimental results from a quasi-two-dimensional colloidal hard sphere fluid to a Monte Carlo simulation of hard disks with small particle displacements. The experimental short-time self-diffusion coefficient D(S) scaled by the diffusion coefficient at infinite dilution, D(0), strongly depends on the area fraction, pointing to significant hydrodynamic interactions at short times in the experiment, which are absent in the simulation. In contrast, the area fraction dependence of the experimental long-time self-diffusion coefficient D(L)/D(0) is in quantitative agreement with D(L)/D(0) obtained from the simulation. This indicates that the reduction in the particle mobility at short times due to hydrodynamic interactions does not lead to a proportional reduction in the long-time self-diffusion coefficient. Furthermore, the quantitative agreement between experiment and simulation at long times indicates that hydrodynamic interactions effectively do not affect the dependence of D(L)/D(0) on the area fraction. In light of this, we discuss the link between structure and long-time self-diffusion in terms of a configurational excess entropy and do not find a simple exponential relation between these quantities for all fluid area fractions.

Diffusion models for corona formation in metagabbros from the Western Grenville Province, Canada

NASA Astrophysics Data System (ADS)

Grant, Shona M.

1988-01-01

Metagabbro bodies in SW Grenville Province display a variety of disequilibrium corona textures between spinel-clouded plagioclase and primary olivine or opaque oxide. Textural evidence favours a single-stage, subsolidus origin for the olivine coronas and diffusive mass transfer is believed to have been the rate-controlling process. Irreversible thermodynamics have been used to model two different garnet symplectite-bearing corona sequences in terms of steady state diffusion. In the models the flux of each component is related to the chemical potential gradients of all diffusing species by the Onsager or L-coefficients for diffusion. These coefficients are analogous to experimentally determined diffusion coefficients ( d), but relate the flux of components to chemical potential rather than concentration gradients. The major constraint on the relative values of Onsager coefficients comes from the observed mole fraction, X, of garnet in the symplectites; in (amph-gt) symplectites X {Gt/Sym}˜0.80, compared with ˜0.75 in (cpx-gt) symplectites. Several models using simple oxide components, and two different modifications of the reactant plagioclase composition, give the following qualitative results: the very low mobility of aluminium appears to control the rate of corona formation. Mg and Fe have similar mobility, and Mg can be up to 6 8 times more mobile than sodium. Determination of calcium mobility is problematical because of a proposed interaction with cross-coefficient terms reflecting “uphill” Ca-diffusion, i.e., calcium diffusing up its own chemical potential gradient. If these terms are not introduced, it is difficult to generate the required proportions of garnet in the symplectite. However, at moderate values of the cross-coefficient ratios, Mg can be up to 4 6 times more mobile than calcium ( L MgMg/LCaCa<4 6) and calcium must be 3 4 times more mobile than aluminium ( L CaCa/LAlAl>3).

Interpreting high time resolution galactic cosmic ray observations in a diffusive context

NASA Astrophysics Data System (ADS)

Jordan, A.; Spence, H. E.; Blake, J. B.; Shaul, D. A.

2009-12-01

We interpret galactic cosmic ray (GCR) variations near Earth within a diffusive context. The variations occur on time-/size-scales ranging from Forbush decreases (Fds), to substructure embedded within Fds, to smaller amplitude and shorter duration variations during relatively benign interplanetary conditions. We use high time resolution GCR observations from the High Sensitivity Telescope (HIST) on Polar and from the Spectrometer for INTEGRAL (SPI) and also use solar wind plasma and magnetic field observations from ACE and/or Wind. To calculate the coefficient of diffusion, we combine these datasets with a simple convection-diffusion model for relativistic charged particles in a magnetic field. We find reasonable agreement between our and previous estimates of the coefficient. We also show whether changes in the coefficient of diffusion are sufficient to explain the above GCR variations.

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.

Ultrasound assisted synthesis, characterization and electrochemical study of a tetradentate oxovanadium diazomethine complex

NASA Astrophysics Data System (ADS)

Merzougui, Moufida; Ouari, Kamel; Weiss, Jean

2016-09-01

The oxovanadium (IV) complex ;VOL; of a tetradentate Schiff base ligand derived from the condensation of diaminoethane and 2-hydroxy-1-naphthaldehyde was efficiently prepared via ultrasound irradiation and the template effect of VO(acac)2. The resulting product was characterized by elemental analysis, infrared, electronic absorption and molar conductance measurement. Single X-ray structure analysis showed that the complex is a monomeric five-coordinate with a distorted square pyramidal geometry. It crystallizes in monoclinic system having unit cell parameters a = 8.3960 (5) Å; b = 12.5533 (8) Å and c = 18.7804 (11) Å; α = γ = 90°; β = 104.843°(2), with P 21/c space group. Cyclic voltammetry of the complex, carried out on a glassy carbon (GC) electrode in DMF, showed reversible cyclic voltammograms response in the potential range 0.15-0.60 V involving a single electron redox wave VV/VIV, the diffusion coefficient is determinedusing GC rotating disk electrode. The Levich plot Ilim = f(ω1/2), was used to calculate the diffusion-convection controlled currents.

Space, energy and anisotropy effects on effective cross sections and diffusion coefficients in the resonance region

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

Meftah, B.

1982-01-01

Present methods used in reactor analysis do not include adequately the effect of anisotropic scattering in the calculation of resonance effective cross sections. Also the assumption that the streaming term ..cap omega...del Phi is conserved when the total, absorption and transfer cross sections are conserved, is bad because the leakage from a heterogeneous cell will not be conserved and is strongly anisotropic. A third major consideration is the coupling between different regions in a multiregion reactor; currently this effect is being completely ignored. To assess the magnitude of these effects, a code based on integral transport formalism with linear anisotropicmore » scattering was developed. Also, a more adequate formulation of the diffusion coefficient in a heterogeneous cell was derived. Two reactors, one fast, ZPR-6/5, and one thermal, TRX-3, were selected for the study. The study showed that, in general, the inclusion of linear scattering anisotropy increases the cell effective capture cross section of U-238. The increase was up to 2% in TRX-3 and 0.5% in ZPR-6/5. The effect on the multiplication factor was -0.003% ..delta..k/k for ZPR-6/5 and -0.05% ..delta..k/k for TRX-3. For the case of the diffusion coefficient, the combined effect of heterogeneity and linear anisotropy gave an increase of up to 29% in the parallel diffusion coefficient of TRX-3 and 5% in the parallel diffusion coefficient of ZPR-6/5. In contrast, the change in the perpendicular diffusion coefficient did not exceed 2% in both systems.« less

Effects of vitamin D receptor knockout on cornea epithelium gap junctions.

PubMed

Lu, Xiaowen; Watsky, Mitchell A

2014-05-06

Gap junctions are present in all corneal cell types and have been shown to have a critical role in cell phenotype determination. Vitamin D has been shown to influence cell differentiation, and recent work demonstrates the presence of vitamin D in the ocular anterior segment. This study measured and compared gap junction diffusion coefficients among different cornea epithelium phenotypes and in keratocytes using a noninvasive technique, fluorescence recovery after photobleaching (FRAP), and examined the influence of vitamin D receptor (VDR) knockout on epithelial gap junction communication in intact corneas. Previous gap junction studies in cornea epithelium and keratocytes were performed using cultured cells or ex vivo invasive techniques. These invasive techniques were unable to measure diffusion coefficients and likely were disruptive to normal cell physiology. Corneas from VDR knockout and control mice were stained with 5(6)-carboxyfluorescein diacetate (CFDA). Gap junction diffusion coefficients of the corneal epithelium phenotypes and of keratocytes, residing in intact corneas, were detected using FRAP. Diffusion coefficients equaled 18.7, 9.8, 5.6, and 4.2 μm(2)/s for superficial squamous cells, middle wing cells, basal cells, and keratocytes, respectively. Corneal thickness, superficial cell size, and the superficial squamous cell diffusion coefficient of 10-week-old VDR knockout mice were significantly lower than those of control mice (P < 0.01). The superficial cell diffusion coefficient of heterozygous mice was significantly lower than control mice (P < 0.05). Our results demonstrate differences in gap junction dye spread among the epithelial cell phenotypes, mirroring the epithelial developmental axis. The VDR knockout influences previously unreported cell-to-cell communication in superficial epithelium.

Solubility and diffusion of oxygen in phospholipid membranes.

PubMed

Möller, Matías N; Li, Qian; Chinnaraj, Mathivanan; Cheung, Herbert C; Lancaster, Jack R; Denicola, Ana

2016-11-01

The transport of oxygen and other nonelectrolytes across lipid membranes is known to depend on both diffusion and solubility in the bilayer, and to be affected by changes in the physical state and by the lipid composition, especially the content of cholesterol and unsaturated fatty acids. However, it is not known how these factors affect diffusion and solubility separately. Herein we measured the partition coefficient of oxygen in liposome membranes of dilauroyl-, dimiristoyl- and dipalmitoylphosphatidylcholine in buffer at different temperatures using the equilibrium-shift method with electrochemical detection. The apparent diffusion coefficient was measured following the fluorescence quenching of 1-pyrenedodecanoate inserted in the liposome bilayers under the same conditions. The partition coefficient varied with the temperature and the physical state of the membrane, from below 1 in the gel state to above 2.8 in the liquid-crystalline state in DMPC and DPPC membranes. The partition coefficient was directly proportional to the partial molar volume and was then associated to the increase in free-volume in the membrane as a function of temperature. The apparent diffusion coefficients were corrected by the partition coefficients and found to be nearly the same, with a null dependence on viscosity and physical state of the membrane, probably because the pyrene is disturbing the surrounding lipids and thus becoming insensitive to changes in membrane viscosity. Combining our results with those of others, it is apparent that both solubility and diffusion increase when increasing the temperature or when comparing a membrane in the gel to one in the fluid state. Copyright © 2016 Elsevier B.V. All rights reserved.

Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers

DOE PAGES

Greathouse, Jeffery A.; Cygan, Randall T.; Fredrich, Joanne T.; ...

2016-01-20

In this study, the diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions. Interlayer diffusion also represents an important link between molecular simulation and macroscopic experiments. Here we use molecular dynamics simulation to investigate trends in cation and water diffusion in montmorillonite interlayers, looking specifically at the effects of layer charge, interlayer cation and cation charge (sodium or calcium), water content, and temperature. For Na-montmorillonite, the largest increase in ion and water diffusion coefficients occurs between the one-layer and two-layer hydrates, corresponding to themore » transition from inner-sphere to outer-sphere surface complexes. Calculated activation energies for ion and water diffusion in Na-montmorillonite are similar to each other and to the water hydrogen bond energy, suggesting the breaking of water–water and water–clay hydrogen bonds as a likely mechanism for interlayer diffusion. A comparison of interlayer diffusion with that of bulk electrolyte solutions reveals a clear trend of decreasing diffusion coefficient with increasing electrolyte concentration, and in most cases the interlayer diffusion results are nearly coincident with the corresponding bulk solutions. Trends in electrical conductivities computed from the ion diffusion coefficients are also compared.« less

Multiphasic modeling of charged solute transport across articular cartilage: Application of multi-zone finite-bath model.

PubMed

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

2016-06-14

Charged and uncharged solutes penetrate through cartilage to maintain the metabolic function of chondrocytes and to possibly restore or further breakdown the cartilage tissue in different stages of osteoarthritis. In this study the transport of charged solutes across the various zones of cartilage was quantified, taken into account the physicochemical interactions between the solute and the cartilage constituents. A multiphasic finite-bath finite element (FE) model was developed to simulate equine cartilage diffusion experiments that used a negatively charged contrast agent (ioxaglate) in combination with serial micro-computed tomography (micro-CT) to measure the diffusion. By comparing the FE model with the experimental data both the diffusion coefficient of ioxaglate and the fixed charge density (FCD) were obtained. In the multiphasic model, cartilage was divided into multiple (three) zones to help understand how diffusion coefficient and FCD vary across cartilage thickness. The direct effects of charged solute-FCD interaction on diffusion were investigated by comparing the diffusion coefficients derived from the multiphasic and biphasic-solute models. We found a relationship between the FCD obtained by the multiphasic model and ioxaglate partitioning obtained from micro-CT experiments. Using our multi-zone multiphasic model, diffusion coefficient of the superficial zone was up to ten-fold higher than that of the middle zone, while the FCD of the middle zone was up to almost two-fold higher than that of the superficial zone. In conclusion, the developed finite-bath multiphasic model provides us with a non-destructive method by which we could obtain both diffusion coefficient and FCD of different cartilage zones. The outcomes of the current work will also help understand how charge of the bath affects the diffusion of a charged molecule and also predict the diffusion behavior of a charged solute across articular cartilage. Copyright © 2016 Elsevier Ltd. All rights reserved.

Seasonal Variability in Global Eddy Diffusion and the Effect on Thermospheric Neutral Density

NASA Astrophysics Data System (ADS)

Pilinski, M.; Crowley, G.

2014-12-01

We describe a method for making single-satellite estimates of the seasonal variability in global-average eddy diffusion coefficients. Eddy diffusion values as a function of time between January 2004 and January 2008 were estimated from residuals of neutral density measurements made by the CHallenging Minisatellite Payload (CHAMP) and simulations made using the Thermosphere Ionosphere Mesosphere Electrodynamics - Global Circulation Model (TIME-GCM). The eddy diffusion coefficient results are quantitatively consistent with previous estimates based on satellite drag observations and are qualitatively consistent with other measurement methods such as sodium lidar observations and eddy-diffusivity models. The eddy diffusion coefficient values estimated between January 2004 and January 2008 were then used to generate new TIME-GCM results. Based on these results, the RMS difference between the TIME-GCM model and density data from a variety of satellites is reduced by an average of 5%. This result, indicates that global thermospheric density modeling can be improved by using data from a single satellite like CHAMP. This approach also demonstrates how eddy diffusion could be estimated in near real-time from satellite observations and used to drive a global circulation model like TIME-GCM. Although the use of global values improves modeled neutral densities, there are some limitations of this method, which are discussed, including that the latitude-dependence of the seasonal neutral-density signal is not completely captured by a global variation of eddy diffusion coefficients. This demonstrates the need for a latitude-dependent specification of eddy diffusion consistent with diffusion observations made by other techniques.

Seasonal variability in global eddy diffusion and the effect on neutral density

NASA Astrophysics Data System (ADS)

Pilinski, M. D.; Crowley, G.

2015-04-01

We describe a method for making single-satellite estimates of the seasonal variability in global-average eddy diffusion coefficients. Eddy diffusion values as a function of time were estimated from residuals of neutral density measurements made by the Challenging Minisatellite Payload (CHAMP) and simulations made using the thermosphere-ionosphere-mesosphere electrodynamics global circulation model (TIME-GCM). The eddy diffusion coefficient results are quantitatively consistent with previous estimates based on satellite drag observations and are qualitatively consistent with other measurement methods such as sodium lidar observations and eddy diffusivity models. Eddy diffusion coefficient values estimated between January 2004 and January 2008 were then used to generate new TIME-GCM results. Based on these results, the root-mean-square sum for the TIME-GCM model is reduced by an average of 5% when compared to density data from a variety of satellites, indicating that the fidelity of global density modeling can be improved by using data from a single satellite like CHAMP. This approach also demonstrates that eddy diffusion could be estimated in near real-time from satellite observations and used to drive a global circulation model like TIME-GCM. Although the use of global values improves modeled neutral densities, there are limitations to this method, which are discussed, including that the latitude dependence of the seasonal neutral-density signal is not completely captured by a global variation of eddy diffusion coefficients. This demonstrates the need for a latitude-dependent specification of eddy diffusion which is also consistent with diffusion observations made by other techniques.

Dependence of enhanced asymmetry-induced transport on collision frequency

NASA Astrophysics Data System (ADS)

Eggleston, D. L.

2014-07-01

A single-particle code with collisional effects is used to study how asymmetry-induced radial transport in a non-neutral plasma depends on collision frequency. For asymmetries of the form ϕ1(r) cos(kz) cos(ωt-lθ), two sources for the transport have been identified: resonant particles and axially trapped particles. The simulation shows that this latter type, which occurs near the radius where ω matches the azimuthal rotation frequency ωR, is usually dominant at low collision frequency ν but becomes negligible at higher ν. This behavior can be understood by noting that axially trapped particles have a lower trapping frequency than resonant particles. In the low ν (banana) regime, the radial oscillations have amplitude Δr ≈ vr/ωT, so axially trapped particles dominate, and the transport may even exceed the resonant particle plateau regime level. As ν increases, collisions start to interrupt the slower axially trapped particle oscillations, while the resonant particles are still in the banana regime, so the axially trapped particle contribution to the transport decreases. At the largest ν values, axially trapped particle transport is negligible and the observed diffusion coefficient matches that given by plateau regime resonant particle theory. Heuristic models based on these considerations give reasonable agreement with the observed scaling laws for the value of the collision frequency where axially trapped particle transport starts to decrease and for the enhancement of the diffusion coefficient produced by axially trapped particles.

Ti diffusion in ion prebombarded MgO(100). I. A model for quantitative analysis

NASA Astrophysics Data System (ADS)

Lu, M.; Lupu, C.; Styve, V. J.; Lee, S. M.; Rabalais, J. W.

2002-01-01

Enhancement of Ti diffusion in MgO(100) prebombarded with 7 keV Ar+ has been observed. Diffusion was induced by annealing to 1000 °C following the prebombardment and Ti evaporation. Such a sample geometry and experimental procedure alleviates the continuous provision of freely mobile defects introduced by ion irradiation during annealing for diffusion, making diffusion proceed in a non-steady-state condition. Diffusion penetration profiles were obtained by using secondary ion mass spectrometry depth profiling techniques. A model that includes a depth-dependent diffusion coefficient was proposed, which successfully explains the observed non-steady-state radiation enhanced diffusion. The diffusion coefficients are of the order of 10-20 m2/s and are enhanced due to the defect structure inflected by the Ar+ prebombardment.

Imaging and quantification of trans-membrane protein diffusion in living bacteria.

PubMed

Oswald, Felix; L M Bank, Ernst; Bollen, Yves J M; Peterman, Erwin J G

2014-07-07

The cytoplasmic membrane forms the barrier between any cell's interior and the outside world. It contains many proteins that enable essential processes such as the transmission of signals, the uptake of nutrients, and cell division. In the case of prokaryotes, which do not contain intracellular membranes, the cytoplasmic membrane also contains proteins for respiration and protein folding. Mutual interactions and specific localization of these proteins depend on two-dimensional diffusion driven by thermal fluctuations. The experimental investigation of membrane-protein diffusion in bacteria is challenging due to their small size, only a few times larger than the resolution of an optical microscope. Here, we review fluorescence microscopy-based methods to study diffusion of membrane proteins in living bacteria. The main focus is on data-analysis tools to extract diffusion coefficients from single-particle tracking data obtained by single-molecule fluorescence microscopy. We introduce a novel approach, IPODD (inverse projection of displacement distributions), to obtain diffusion coefficients from the usually obtained 2-D projected diffusion trajectories of the highly 3-D curved bacterial membrane. This method provides, in contrast to traditional mean-squared-displacement methods, correct diffusion coefficients and allows unravelling of heterogeneously diffusing populations.

Apparent diffusion coefficient of the normal human brain for various experimental conditions

NASA Astrophysics Data System (ADS)

Moraru, Luminita; Dimitrievici, Lucian

2017-01-01

Diffusion-Weighted Magnetic Resonance Imaging (DW-MRI) is being increasingly used to assess both brain tissues and cerebrospinal fluid integrity. In this paper we study inter-site reproducibility of the apparent diffusion coefficient values for the main cerebral tissues such as gray matter, white matter and into cerebrospinal fluid and for three different stacks of slices that were spaced at L = 79.8, 84.9 and 90 mm. We assessed the impact of the attenuation factor and diffusion gradient on the results reproducibility.

Diffusion tensor magnetic resonance imaging of the pancreas.

PubMed

Nissan, Noam; Golan, Talia; Furman-Haran, Edna; Apter, Sara; Inbar, Yael; Ariche, Arie; Bar-Zakay, Barak; Goldes, Yuri; Schvimer, Michael; Grobgeld, Dov; Degani, Hadassa

2014-01-01

To develop a diffusion-tensor-imaging (DTI) protocol that is sensitive to the complex diffusion and perfusion properties of the healthy and malignant pancreas tissues. Twenty-eight healthy volunteers and nine patients with pancreatic-ductal-adenocacinoma (PDAC), were scanned at 3T with T2-weighted and DTI sequences. Healthy volunteers were also scanned with multi-b diffusion-weighted-imaging (DWI), whereas a standard clinical protocol complemented the PDAC patients' scans. Image processing at pixel resolution yielded parametric maps of three directional diffusion coefficients λ1, λ2, λ3, apparent diffusion coefficient (ADC), and fractional anisotropy (FA), as well as a λ1-vector map, and a main diffusion-direction map. DTI measurements of healthy pancreatic tissue at b-values 0,500 s/mm² yielded: λ1 = (2.65±0.35)×10⁻³, λ2 = (1.87±0.22)×10⁻³, λ3 = (1.20±0.18)×10⁻³, ADC = (1.91±0.22)×10⁻³ (all in mm²/s units) and FA = 0.38±0.06. Using b-values of 100,500 s/mm² led to a significant reduction in λ1, λ2, λ3 and ADC (p<.0001) and a significant increase (p<0.0001) in FA. The reduction in the diffusion coefficients suggested a contribution of a fast intra-voxel-incoherent-motion (IVIM) component at b≤100 s/mm², which was confirmed by the multi-b DWI results. In PDACs, λ1, λ2, λ3 and ADC in both 0,500 s/mm² and 100,500 s/mm² b-values sets, as well as the reduction in these diffusion coefficients between the two sets, were significantly lower in comparison to the distal normal pancreatic tissue, suggesting higher cellularity and diminution of the fast-IVIM component in the cancer tissue. DTI using two reference b-values 0 and 100 s/mm² enabled characterization of the water diffusion and anisotropy of the healthy pancreas, taking into account a contribution of IVIM. The reduction in the diffusion coefficients of PDAC, as compared to normal pancreatic tissue, and the smaller change in these coefficients in PDAC when the reference b-value was modified from 0 to 100 s/mm², helped identifying the presence of malignancy.

Anisotropic Brownian motion in ordered phases of DNA fragments.

PubMed

Dobrindt, J; Rodrigo Teixeira da Silva, E; Alves, C; Oliveira, C L P; Nallet, F; Andreoli de Oliveira, E; Navailles, L

2012-01-01

Using Fluorescence Recovery After Photobleaching, we investigate the Brownian motion of DNA rod-like fragments in two distinct anisotropic phases with a local nematic symmetry. The height of the measurement volume ensures the averaging of the anisotropy of the in-plane diffusive motion parallel or perpendicular to the local nematic director in aligned domains. Still, as shown in using a model specifically designed to handle such a situation and predicting a non-Gaussian shape for the bleached spot as fluorescence recovery proceeds, the two distinct diffusion coefficients of the DNA particles can be retrieved from data analysis. In the first system investigated (a ternary DNA-lipid lamellar complex), the magnitude and anisotropy of the diffusion coefficient of the DNA fragments confined by the lipid bilayers are obtained for the first time. In the second, binary DNA-solvent system, the magnitude of the diffusion coefficient is found to decrease markedly as DNA concentration is increased from isotropic to cholesteric phase. In addition, the diffusion coefficient anisotropy measured within cholesteric domains in the phase coexistence region increases with concentration, and eventually reaches a high value in the cholesteric phase.

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

NASA Astrophysics Data System (ADS)

Moultos, Othonas A.; Zhang, Yong; Tsimpanogiannis, Ioannis N.; Economou, Ioannis G.; Maginn, Edward J.

2016-08-01

Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO2, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH3O-(CH2CH2O)n-CH3 with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.

Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics

PubMed Central

Jakse, Noel; Pasturel, Alain

2013-01-01

We present a study of dynamic properties of liquid aluminum using density-functional theory within the local-density (LDA) and generalized gradient (GGA) approximations. We determine the temperature dependence of the self-diffusion coefficient as well the viscosity using direct methods. Comparisons with experimental data favor the LDA approximation to compute dynamic properties of liquid aluminum. We show that the GGA approximation induce more important backscattering effects due to an enhancement of the icosahedral short range order (ISRO) that impact directly dynamic properties like the self-diffusion coefficient. All these results are then used to test the Stokes-Einstein relation and the universal scaling law relating the diffusion coefficient and the excess entropy of a liquid. PMID:24190311

Data-driven analysis for the temperature and momentum dependence of the heavy-quark diffusion coefficient in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

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

2018-01-01

By applying a Bayesian model-to-data analysis, we estimate the temperature and momentum dependence of the heavy quark diffusion coefficient in an improved Langevin framework. The posterior range of the diffusion coefficient is obtained by performing a Markov chain Monte Carlo random walk and calibrating on the experimental data of D -meson RAA and v2 in three different collision systems at the Relativistic Heavy-Ion Collidaer (RHIC) and the Large Hadron Collider (LHC): Au-Au collisions at 200 GeV and Pb-Pb collisions at 2.76 and 5.02 TeV. The spatial diffusion coefficient is found to be consistent with lattice QCD calculations and comparable with other models' estimation. We demonstrate the capability of our improved Langevin model to simultaneously describe the RAA and v2 at both RHIC and the LHC energies, as well as the higher order flow coefficient such as D meson v3. We show that by applying a Bayesian analysis, we are able to quantitatively and systematically study the heavy flavor dynamics in heavy-ion collisions.

Modeling cesium ion exchange on fixed-bed columns of crystalline silicotitanate granules

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

Latheef, I.M.; Huckman, M.E.; Anthony, R.G.

2000-05-01

A mathematical model is presented to simulate Cs exchange in fixed-bed columns of a novel crystalline silicotitanate (CST) material, UOP IONSIV IE-911. A local equilibrium is assumed between the macropores and the solid crystals for the particle material balance. Axial dispersed flow and film mass-transfer resistance are incorporated into the column model. Cs equilibrium isotherms and diffusion coefficients were measured experimentally, and dispersion and film mass-transfer coefficients were estimated from correlations. Cs exchange column experiments were conducted in 5--5.7 M Na solutions and simulated using the proposed model. Best-fit diffusion coefficients from column simulations were compared with previously reported batchmore » values of Gu et al. and Huckman. Cs diffusion coefficients for the column were between 2.5 and 5.0 x 10{sup {minus}11} m{sup 2}/s for 5--5.7 M Na solutions. The effect of the isotherm shape on the Cs diffusion coefficient was investigated. The proposed model provides good fits to experimental data and may be utilized in designing commercial-scale units.« less

Swelling mechanism of urea cross-linked starch-lignin films in water.

PubMed

Sarwono, Ariyanti; Man, Zakaria; Bustam, M Azmi; Subbarao, Duvvuri; Idris, Alamin; Muhammad, Nawshad; Khan, Amir Sada; Ullah, Zahoor

2018-06-01

Coating fertilizer particles with thin films is a possibility to control fertilizer release rates. It is observed that novel urea cross-linked starch-lignin composite thin films, prepared by solution casting, swell on coming into contact with water due to the increase in volume by water uptake by diffusion. The effect of lignin content, varied from 0% to 20% in steps of 5% at three different temperatures (25°C, 35°C and 45°C), on swelling of the film was investigated. By gravimetric analysis, the equilibrium water uptake and diffusion coefficient decrease with lignin content, indicating that the addition of lignin increases the hydrophobicity of the films. When temperature increases, the diffusion coefficient and the amount of water absorbed tend to increase. Assuming that swelling of the thin film is by water uptake by diffusion, the diffusion coefficient is estimated. The estimated diffusion coefficient decreases from 4.3 to 2.1 × 10 -7  cm 2 /s at 25°C, from 5.3 to 2.9 × 10 -7  cm 2 /s at 35°C and from 6.2 to 3.8 × 10 -7  cm 2 /s at 45°C depending on the lignin content. Activation energy for the increase in diffusion coefficient with temperature is observed to be 16.55 kJ/mol. An empirical model of water uptake as a function of percentage of lignin and temperature was also developed based on Fick's law.

Generalized Einstein relation for the mutual diffusion coefficient of a binary fluid mixture.

PubMed

Felderhof, B U

2017-08-21

The method employed by Einstein to derive his famous relation between the diffusion coefficient and the friction coefficient of a Brownian particle is used to derive a generalized Einstein relation for the mutual diffusion coefficient of a binary fluid mixture. The expression is compared with the one derived by de Groot and Mazur from irreversible thermodynamics and later by Batchelor for a Brownian suspension. A different result was derived by several other workers in irreversible thermodynamics. For a nearly incompressible solution, the generalized Einstein relation agrees with the expression derived by de Groot and Mazur. The two expressions also agree to first order in solute density. For a Brownian suspension, the result derived from the generalized Smoluchowski equation agrees with both expressions.

Damage and recovery characteristics of lithium-containing solar cells.

NASA Technical Reports Server (NTRS)

Faith, T. J.

1971-01-01

Damage and recovery characteristics were measured on lithium-containing solar cells irradiated by 1-MeV electrons. Empirical expressions for cell recovery time, diffusion-length damage coefficient immediately after irradiation, and diffusion-length damage coefficient after recovery were derived using results of short-circuit current, diffusion-length, and reverse-bias capacitance measurements. The damage coefficients were expressed in terms of a single lithium density parameter, the lithium gradient. A fluence dependence was also established, this dependence being the same for both the immediate-post-irradiation and post-recovery cases. Cell recovery rates were found to increase linearly with lithium gradient.