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PubMed2002

Diffusive-convective transport into a porous membrane. A comparison of theory and experiment using scanning electrochemical microscopy operated in reverse imaging mode.

Molecule transfer at the interface between a single ion-selective micropore and aqueous solutions is quantitatively investigated using scanning electrochemical microscopy operated in reverse imaging mode (SECM-RIM). Accumulation of two electroactive solute molecules, acetaminophen and ferrocenylmethyltrimethylammonium, at the pore/solution interface is observed when an electrical current is passed through the pore. Slow interfacial transfer of solute relative to the solvent as the solution is driven across the membrane by electroosmosis is responsible for solute accumulation. A theoretical expression for the concentration distribution of solute molecules above an individual pore opening is obtained by analytical solution of the convective-diffusive flux equation. The fluid velocity through the pore at constant electroosmotic force is determined by fitting the theoretical expression to SECM-RIM concentration profiles and is found, as anticipated, to be independent of the solute species and the bulk solute concentration. The results provide a theoretical basis for the SECM-RIM imaging of biological membranes as well as a general method for characterizing interfacial molecule/ion transfer kinetics.

Acetaminophen↗
PubMed2003

Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra.

The molecular structure (bond distances and angles), conformational properties, dipole moment and vibrational spectroscopic data (vibrational frequencies, IR and Raman intensities) of phenyl benzoate were calculated using Hartree-Fock (HF), density functional (DFT), and second order Møller-Plesset perturbation theory (MP2) with basis sets ranging from 6-31G* to 6-311++G**. The theoretical results are discussed mainly in terms of comparisons with available experimental data. For geometric data, good agreement between theory and experiment is obtained for the MP2, B3LYP and B3PW91 levels with basis sets including diffuse functions. The B3LYP/6-31+G* theory level estimates the shape of the experimental functions for phenyl torsion around the Ph-O and Ph-C bonds well, but reproduces the height of the rotational barriers poorly. The B3LYP/6-31+G* harmonic force constants were scaled by applying the scaled quantum mechanical force field (SQM) technique. The calculated vibrational spectra were interpreted and band assignments were reported. They are in excellent agreement with experimental IR and Raman spectra.

Benzoates↗
PubMed1975

A theory of predicting respiratory tract deposition of inhaled particles in man.

The respiratory tract deposition of inhaled aerosol particles is due to three principal mechanisms: inertia impaction, Brownian diffusion and gravitational settling. A theory is developed to predict the particle deposition and its distribution in human respiratory tract for any breathing condition. A convection-diffusion equation for the particle concentration with a particle-loss term is used to describe the transport and deposition of particles. In this equation, an apparent diffusion coeffcient due to the velocity nonuniformities in the lung is introduced and is found to be the dominant diffusion mechanism. Expressions for deposition by various mechanisms in dead-space airways and alveolated airways are alo derived. The governing equation is solved numerically with Weibel's lung model A. The airway dimensions, however, are scaled to account for the average lung volume. The total depositions in the lung for particle sizes ranging from 0.2 micron to to 3.0 micron are computed for various steady breathing conditions. The results agree well with recent measurements using bis(2-ethylhexyl) sebacate particles and are less than the previous theoretical predictions. The regional depositions as well as the detailed deposition profiles along the airways are also calculated and discussed.

Aerosols↗
PubMed1999

Quasilinear theory of collisionless Fermi acceleration in a multicusp magnetic confinement geometry.

Particle motion in a cylindrical multiple-cusp magnetic field configuration is shown to be highly (though not completely) chaotic, as expected by analogy with the Sinai billiard. This provides a collisionless, linear mechanism for phase randomization during monochromatic wave heating. A general quasilinear theory of collisionless energy diffusion is developed for particles with a Hamiltonian of the form H0+H1, motion in the unperturbed Hamiltonian H0 being assumed chaotic, while the perturbation H1 can be coherent (i.e., not stochastic). For the multicusp geometry, two heating mechanisms are identified-cyclotron resonance heating of particles temporarily mirrortrapped in the cusps, and nonresonant heating of nonadiabatically reflected particles (the majority). An analytically solvable model leads to an expression for a transit-time correction factor, exponentially decreasing with increasing frequency. The theory is illustrated using the geometry of a typical laboratory experiment.

Journal Article↗
PubMed1975

A theory of aerosol deposition in the human respiratory tract.

The deposition of inhaled aerosol particles in the human respiratory tract is due to the mechanisms of inertia impaction, Brownian diffusion, and gravitational settling. A theory is developed to predict the particle deposition and its distribution in human respiratory tract for any breathing condition. A convection-diffusion equation for the particle concentration with a loss term is used to describe the transport and deposition of particles. In this equation, an apparent diffusion coefficient due to the velocity dispersion in the lung is present and found to be the dominant diffusion mechanism for the cases considered here. Expressions for deposition by various mechanisms are also derived. The governing equation is solved numerically with Weibel's lung model A. The particle concentration at the mouth is calculated during washin and washout and compared favorably with experimental recordings for 0.5-mum diameter di(2-ethylhexyl) sebacate particles. The total deposition in the lung for particle size ranging from 0.05 to 5 mum is also computed for a 500-cm-3 tidal volume and 15 breaths/min. The results in general agree with recent measurements of Heyder et al. However, a particle size of minimum deposition is found to exist theoretically near 0.3 mum.

Aerosols↗
PubMed1985

Access permeability of ionic channels. Dependence on aqueous jump distance.

The access diffusion permeability of pores with diameters comparable to the aqueous jump distance is characterized using a rate theory analysis for the aqueous diffusion process. It is found that this process gives rise to two permeability terms, one associated with bulk diffusion and the other a jump from the aqueous solution into a position where it has access to the channel. The latter term dominates for small channel diameters and vice versa for large channel diameters. The properties of access diffusion with respect to concentration polarization is shown to be different in the two limits of large and small values of the channel radius. A necessary criterion for bulk access diffusion to be rate limiting is given in terms of measured channel conductance G, aqueous jump distance lambda and aqueous resistivity rho, G greater than pi lambda/rho, which does not require a knowledge of channel geometry.

Cell Membrane Permeability↗
PubMed2003

Gaussian approximation in the theory of MR signal formation in the presence of structure-specific magnetic field inhomogeneities.

A detailed theoretical analysis of the free induction decay (FID) and spin echo (SE) MR signal formation in the presence of mesoscopic structure-specific magnetic field inhomogeneities is developed in the framework of the Gaussian phase distribution approximation. The theory takes into account diffusion of nuclear spins in inhomogeneous magnetic fields created by arbitrarily shaped magnetized objects with permeable boundaries. In the short-time limit the FID signal decays quadratically with time and depends on the objects' geometry only through the volume fraction, whereas the SE signal decays as 5/2 power of time with the coefficient depending on both the volume fraction of the magnetized objects and their surface-to-volume ratio. In the motional narrowing regime, the FID and SE signals for objects of finite size decay mono-exponentially; a simple general expression is obtained for the relaxation rate constant deltaR2. In the case of infinitely long cylinders in the motional narrowing regime the theory predicts non-exponential signal decay lnS approximately -tlnt in accordance with previous results. For specific geometries of the objects (spheres and infinitely long cylinders) exact analytical expressions for the FID and SE signals are given. The theory can be applied, for instance, to biological systems where mesoscopic magnetic field inhomogeneities are induced by deoxygenated red blood cells, capillary network, contrast agents, etc.

Anisotropy↗
PubMed2002

Knowledge diffusion in social work: a new approach to bridging the gap.

The continuing gap between research and practice has long been a problem in social work. A great deal of the empirical practice literature has emphasized practice evaluation (usually in the form of single-case methodologies) at the expense of research dissemination and utilization. An alternative focus for social work researchers can be found in the extensive theoretical and research literature on knowledge diffusion, technology transfer, and social marketing. Knowledge diffusion and social marketing theory is explored in terms of its relevance to social work education and practice, including a consideration of issues of culture and power. The authors present an integrated dissemination model for social work and use a case example to illustrate the practical application of the model. The OPTIONS (OutPatient Treatment In ONtario Services) project is an example of the effective dissemination of two research-based addiction treatment modalities to nearly 1,000 direct practice clinicians in Ontario, Canada.

Diffusion of Innovation↗
PubMed1982

The relaxation of ions can contribute additional "state" during gating current measurement.

A transient time is needed for a potential step to travel through the solution between the metal electrode and the membrane. The effects of the double layer that exists at the electrode-solution interface may cause a delay for the signal reaching the surface of the membrane to initiate any voltage dependent reaction. The process by which the ions of the solution redistribute themselves is described by a relaxation model. The relaxation time is related to the resistance of the solution and the equivalent capacitance of the diffuse double layer. The theory is then applied to the experiments that measured the gating process of nerve membrane. The delay time of the rise in the sodium conductance on polarization is calculated for various polarized potentials and holding potentials and the numerical results can explain the experimental data without using the multi-state kinetic models. It indicates that the relaxation time of the solution should be taken into consideration for any membrane experiment with time courses of similar order.

Animals↗
PubMed1994

The relationship between permeant size and permeability in lipid bilayer membranes.

Permeability coefficients (Pm) across planar egg lecithin/decane bilayers and bulk hydrocarbon/water partition coefficients (Kw-->hc) have been measured for 24 solutes with molecular volumes, V, varying by a factor of 22 and Pm values varying by a factor of 10(7) to explore the chemical nature of the bilayer barrier and the effects of permeant size on permeability. A proper bulk solvent which correctly mimics the microenvironment of the barrier domain was sought. Changes in Pm/Kw-->hc were then ascribed to size-dependent partitioning and/or size-dependent diffusivity. The diffusion coefficient-size dependency was described by Dbarrier = Do/Vn. When n-decane was used as a reference solvent, the correlation between log Pm/Kw-->hc and log V was poor (r = 0.56) with most of the lipophilic (hydrophilic) permeants lying below (above) the regression line. Correlations improved significantly (r = 0.87 and 0.90, respectively) with more polarizable solvents, 1-hexadecene and 1,9-decadiene. Values of the size selectivity parameter n were sensitive to the reference solvent (n = 0.8 +/- 0.3, 1.2 +/- 0.1 and 1.4 +/- 0.2, respectively, for decane, hexadecene, and decadiene). Decadiene was selected as the most suitable reference solvent. The value for n in bilayer transport is higher than that for bulk diffusion in decane (n = 0.74 +/- 0.10), confirming the steep dependence of bilayer permeability on molecular size. Statistical mechanical theory recently developed by the authors suggests that a component of this steep size dependence may reside in size-dependent solute partitioning into the ordered chain region of bilayers. This theory, combined with the above diffusion model, yielded the relationship, Pm/Kw-->hc = D(o)exp(-alpha V)Vn. A fit of the experimental data to this model gave the best fit (r = 0.93) with alpha = 0.0053 +/- 0.0021 and n = 0.8 +/- 0.3, suggesting that both diffusion and partitioning mechanisms may play a role in determining the size dependence of lipid bilayer permeabilities.

Alkanes↗
PubMed1999

(In)validity of the constant field and constant currents assumptions in theories of ion transport.

Constant electric fields and constant ion currents are often considered in theories of ion transport. Therefore, it is important to understand the validity of these helpful concepts. The constant field assumption requires that the charge density of permeant ions and flexible polar groups is virtually voltage independent. We present analytic relations that indicate the conditions under which the constant field approximation applies. Barrier models are frequently fitted to experimental current-voltage curves to describe ion transport. These models are based on three fundamental characteristics: a constant electric field, negligible concerted motions of ions inside the channel (an ion can enter only an empty site), and concentration-independent energy profiles. An analysis of those fundamental assumptions of barrier models shows that those approximations require large barriers because the electrostatic interaction is strong and has a long range. In the constant currents assumption, the current of each permeating ion species is considered to be constant throughout the channel; thus ion pairing is explicitly ignored. In inhomogeneous steady-state systems, the association rate constant determines the strength of ion pairing. Among permeable ions, however, the ion association rate constants are not small, according to modern diffusion-limited reaction rate theories. A mathematical formulation of a constant currents condition indicates that ion pairing very likely has an effect but does not dominate ion transport.

Electrophysiology↗
PubMed1988

pH-dependent swelling and solute diffusion characteristics of poly(hydroxyethyl methacrylate-co-methacrylic acid) hydrogels.

Poly(hydroxyethyl methacrylate-co-methacrylic acid) hydrogels can swell extensively in a high-pH medium where the carboxyl groups are ionized. The swelling equilibrium is a strong function of the methacrylic acid composition of the polymer and pH of the medium. The nonionized gel structure was found to be rather insensitive to the amount of cross-linker, tetraethylene glycol dimethacrylate (TEGDMA), incorporated, within the range of 0.5 to 3%. This result is supportive of the existence of secondary interactions that shield the effect of covalent cross-links. Phenylpropanolamine (PPA) was used as a probe solute to study the diffusion characteristics of the poly(HEMA-co-MA) gels. Its diffusion coefficient in the swollen matrices of different methacrylic acid compositions at various pH's was measured via a desorption method. It is evident that these diffusion coefficients follow Yasuda's free volume theory, which expresses an exponential relationship between the solute diffusivity in a swollen polymer membrane and the reciprocal of the membrane hydration. Although interactions exist between PPA and the hydrogel matrix, these interactions are not significant enough to perturb the free volume relationship established. This observation can be explained by the high ionic strength of the system.

Acrylates↗
PubMed1989

The motile response of alveolar macrophages. An experimental study using single-cell and cell population approaches.

In this report, we studied the applicability of a random walk model of individual cell motility in predicting the motile behavior of alveolar macrophage populations under agarose. The migration of a population of cells in the absence of a chemotactic or chemokinetic gradient can be characterized by the random motility coefficient, mu, which is analogous to a particle diffusion coefficient. Random walk theory relates this latter coefficient to particle speed and collision time (equivalent to the time between changes in particle direction). By analogy, according to a similar random walk theory for cell migration, mu for a cell population is a function of the speed and persistence time (with direction changes governed by cell behavioral processes rather than by collisions) of individual cells. To test the model, normal guinea pig alveolar macrophages were incubated in the presence or absence of uniform concentrations of the chemotactic tripeptide formyl-norleucyl leucyl phenylalanine (FNLLP) to elicit different levels of motile activity. Mu was calculated from cell population density profiles obtained by fixing and staining cultures after 2, 3, or 4 days. In parallel experiments, individual cell speeds and persistence times were measured from 1-h, time-lapse video microscopy recordings. The value of mu calculated from single-cell measurements was in good agreement with that from population studies for stimulated random migration (at 10(-7) to 10(-11) M FNLLP), but not in the absence of stimulant. Overall, these results support the applicability of the random walk model of individual cell migration to randomly migrating alveolar macrophage populations.

Animals↗
PubMed2006

Diffuse optical tomography through solving a system of quadratic equations: theory and simulations.

This paper discusses the iterative solution of the nonlinear problem of optical tomography. In the established forward model-based iterative image reconstruction (MOBIIR) method a linear perturbation equation containing the first derivative of the forward operator is solved to obtain the update vector for the optical properties. In MOBIIR, the perturbation equation is updated by recomputing the first derivative after each update of the optical properties. In the method presented here a nonlinear perturbation equation, containing terms up to the second derivative, is used to iteratively solve for the optical property updates. Through this modification, reconstructions with reasonable contrast recovery and accuracy are obtained without the need for updating the perturbation equation and therefore eliminating the outer iteration of the usual MOBIIR algorithm. To improve the performance of the algorithm the outer iteration is reintroduced in which the perturbation equation is recomputed without re-estimating the derivatives and with only updated computed data. The system of quadratic equations is solved using either a modified conjugate gradient descent scheme or a two-step linearized predictor-corrector scheme. A quick method employing the adjoint of the forward operator is used to estimate the derivatives. By solving the nonlinear perturbation equation it is shown that the iterative scheme is able to recover large contrast variations in absorption coefficient with improved noise tolerance in data. This ability has not been possible so far with linear algorithms. This is demonstrated by presenting results of numerical simulations from objects with inhomogeneous inclusions in absorption coefficient with different contrasts and shapes.

Algorithms↗
PubMed2001

Optical characterization of melanin.

The optical properties of melanin have been characterized for a number of laser wavelengths in the visible region. The index of refraction of melanin is measured by the conventional method of minimum deviation using a hollow quartz prism at these wavelengths. The inverse adding doubling method based on the diffusion approximation and radiative transport theory have been employed to determine the absorption, scattering, and scattering anisotropy coefficients of melanin from the measurements of diffuse transmission, diffuse reflection and collimated transmission using double integrating spheres. The results obtained by the use of inverse adding doubling method have been compared to the Monte Carlo simulation technique.

Animals↗
PubMed2006

Diffusion indices on magnetic resonance imaging and neuropsychological performance in amnestic mild cognitive impairment.

BACKGROUND: Magnetic resonance diffusion tensor imaging (DTI) shows promise in the early detection of microstructural pathophysiological changes in the brain. OBJECTIVES: To measure microstructural differences in the brains of participants with amnestic mild cognitive impairment (MCI) compared with an age-matched control group using an optimised DTI technique with fully automated image analysis tools and to investigate the correlation between diffusivity measurements and neuropsychological performance scores across groups. METHODS: 34 participants (17 participants with MCI, 17 healthy elderly adults) underwent magnetic resonance imaging (MRI)-based DTI. To control for the effects of anatomical variation, diffusion images of all participants were registered to standard anatomical space. Significant statistical differences in diffusivity measurements between the two groups were determined on a pixel-by-pixel basis using gaussian random field theory. RESULTS: Significantly raised mean diffusivity measurements (p<0.001) were observed in the left and right entorhinal cortices (BA28), posterior occipital-parietal cortex (BA18 and BA19), right parietal supramarginal gyrus (BA40) and right frontal precentral gyri (BA4 and BA6) in participants with MCI. With respect to fractional anisotropy, participants with MCI had significantly reduced measurements (p<0.001) in the limbic parahippocampal subgyral white matter, right thalamus and left posterior cingulate. Pearson's correlation coefficients calculated across all participants showed significant correlations between neuropsychological assessment scores and regional measurements of mean diffusivity and fractional anisotropy. CONCLUSIONS: DTI-based diffusivity measures may offer a sensitive method of detecting subtle microstructural brain changes associated with preclinical Alzheimer's disease.

Aged↗
PubMed1981

Diffusion-driven mechanisms of protein translocation on nucleic acids. 1. Models and theory.

Genome regulatory proteins (e.g., repressors or polymerases) that function by binding to specific chromosomal target base pair sequences (e.g., operators or promoters) can appear to arrive at their targets at faster than diffusion-controlled rates. These proteins also exhibit appreciable affinity for nonspecific DNA, and thus this apparently facilitated binding rate must be interpreted in terms of a two-step binding mechanism. The first step involves free diffusion to any nonspecific binding site on the DNA, and the second step comprises a series of protein translocation events that are also driven by thermal fluctuations. Because of nonspecific binding, the search process in the second step is of reduced dimensionality (or volume); this results in an accelerated apparent rate of target location. In this paper we define four types of processes that may be involved in these protein translocation events between DNA sites. These are (i) "macroscopic" dissociation--reassociation processes within the domain of the DNA molecule, (ii) "microscopic" dissociation--reassociation events between closely spaced sites in the DNA molecule, (iii) "intersegment transfer" (via "ring-closure") processes between different segments of the DNA molecule, and (iv) "sliding" along the DNA molecule. We present mathematical and physical descriptions of each of these processes, and the consequences of each for the overall rate of target location are worked out as a function of both the nonspecific binding affinity between protein and DNA and the length of the DNA molecule containing the target sequence. The theory is developed in terms of the Escherichia coli lac repressor--operator interaction since data for testing these approaches are available for this system [Barkley, M. (1981) Biochemistry 20, 3833; Winter, R. B., & von Hippel, P. H. (1981) Biochemistry (second paper of three in this issue); Winter, R. B., Berg, O. G., & von Hippel, P. H. (1981) Biochemistry (third paper of three in this issue)]. However, we emphasize that this approach is general for the analysis of mechanisms of biological target location involving facilitated transfer processes via nonspecific binding to the general system of which the target forms a small part.

Binding Sites↗