Comparative study of guest charge-charge interactions within silica sol-gel

We investigated the effect of charge-charge interactions on the mobilities of rhodamine 6G (R6G), Nile Red, sulforhodamine B, and Oregon Green 514 (ORG) guest molecules within a silica sol-gel host as the guest charge progressed from positive to neutral to negative. Through classification of the mobility as fixed, tumbling, or intermediate behavior, we were able to distinguish differences in surface attraction as the guest charge was varied. On the basis of our results, an attractive charge (as tested by cationic R6G) does not contribute significantly to mobility within dry films. However, an increase in the cationic influence is observed in water-equilibrated environments. A comparison of ORG in dry and water- and phosphate-buffer-equilibrated films indicates that charge repulsion does significantly increase dye rotational mobility (to a maximum of 24 +/- 3% tumbling molecules). However, in view of the percentage of tumbling molecules found, charge-charge interactions do not appear to be the dominant force controlling guest mobility.     

Pixel-by-pixel analysis of DCE MRI curve patterns and an illustration of its application to the imaging of the musculoskeletal system

Dynamic contrast enhanced (DCE) MRI is a widespread method that has found broad application in the imaging of the musculoskeletal (MSK) system. A common way of analyzing DCE MRI images is to look at the shape of the time-intensity curve (TIC) in pixels selected after drawing an ROI in a highly enhanced area. Although often applied to a number of MSK affections, shape analysis has so far not led to a unanimous correlation between these TIC patterns and pathology. We hypothesize that this might be a result of the subjective ROI approach. To overcome the shortcomings of the ROI approach (sampling error and interuser variability, among others), we created a method for a fast and simple classification of DCE MRI where time-curve enhancement shapes are classified pixel by pixel according to their shape. The result of the analysis is rendered in multislice, 2D color-coded images. With this approach, we show not only that differences on a short distance range of the TIC patterns are significant and cannot be appreciated with a conventional ROI analysis but also that the information that shape maps and conventional standard DCE MRI parameter maps convey are substantially different.     

Some new aspects concerning the critical currents in superconductors with rigidly pinned vortex lattice

Taking into account the changes of the distribution function of normal excitations in the energy gap of the superconductor and the changes of the kinetic energy of superconducting electrons under the influence of an electric current, we have re-examined the basic assumptions and the applicability of the critical-velocity model for the rigidly pinned vortex lattice. The same magneticfield and temperature dependence of the critical current density has been obtained, but without any assumptions about the field dependence of the density of superconducting electrons. The right value of the characteristic length is obtained, allowing thus also the quantitative comparison with the experiments. The new model is applicable for all magnetic fields, in contradistinction to the narrow validity range of the initial model in the immediate vicinity of the upper critical fieldH _c2. From the many objections concerning the initial model there remained only one, namely, whether the elastic properties of the rigidly pinned vortex lattice can be completely ignored when calculating the critical current.     

Temperature distribution in a laminar plane wall jet due to variably heated wall

The heat transfer in a laminar incompressible plane wall jet due to a variably heated wall has been studied. It is assumed that the difference of temperatures between the wall and the issuing jet is inversely proportional to an arbitrary exponent of the distance from the slit. A similar solution of the energy equation is possible. The solutions, for arbitrary values of the Prandtl number and of the exponent are obtained. It is found that in some cases the heat transfer at the wall may become zero or negative.     

High-resolution angular measurement using surface-plasmon-resonance via phase interrogation at optimal incident wavelengths

It is demonstrated that ultrahigh-resolution angular measurement can be achieved via surface-plasmon-resonance excitation in which the phase difference between p- and s-polarized reflected waves is monitored as a function of the incidence angle. Resolutions down to 1.9 x 10(-6) deg are obtained by performing the measurements at optimal incident wavelengths. This represents an order of magnitude improvement compared with previously reported values.     

Formation of solvated ions in the atmospheric interface of an electrospray ionization triple-quadrupole mass spectrometer

A simple method capable of generating and investigating various solvent clusters and solvated ions was developed. The technique opens a door to studying these complexes on commercially available instruments. Formation of the desired solvated ion in the gas phase was achieved by introducing the appropriate volatile solvent vapour into the curtain gas stream. Capabilities of the technique are illustrated by generating alkali, alkaline earth and transition metal cations solvated by various volatile compounds such as water, methanol and acetonitrile. Depending on the ligands and on the experimental conditions, clusters of 2-100 molecules may be observed. Isotope labelling suggests that these are formed by a re-solvation process in the curtain gas region.     

Monte Carlo structure simulations for aqueous 1,4-dioxane solutions

Monte Carlo simulations in the NpT ensembles have been performed for the structure exploration of aqueous 1,4-dioxane solutions. Three different systems with all-atom dioxane:TIP4P water molar compositions of 2:500 (code:D2), 8:465 (D8), and 17:425 (D17) modeled solutions of 0.22, 0.88, and 1.86 mol/dm3 concentrations, respectively, at T = 298 K and p = 1 atm. The calculated solution densities increase from 0.992 to 1.002 g/cm3 with increasing dioxane concentration and approach the experimentally determined densities within 1%. This close agreement was achieved by utilizing RESP charges fitted to the in-solution IEF-PCM/B3LYP/6-31G* electrostatic potential of dioxane taken in its chair conformation and recently developed C, H steric parameters for ethers for calculations with a 12-6-1 all-atom potential. Solution structure analyses pointed out that the dioxane molecules arrange in the solutions with favorable distances of 4-8 angstroms for the ring symmetry centers. Within this range not only pairs of rings but triangular triads and tetrads have also been observed with center-center distances <8 angstroms. For the D8 system, about 25% of the sampled configurations included such a triad. In the case of the D17 model, two simulations starting from different solution configuration predicted different degrees for the dioxane aggregation in aqueous solution. In the more aggregated structure 3-21 triads are consistently maintained and 1-2 tetrads are formed in 58% of the configurations. Each dioxane oxygen forms about one hydrogen bond, on average, to a water molecule in the 0.22-1.86 molar range. The most likely O(dioxane)...H(water) hydrogen bond distance is 1.75-1.80 angstroms compared to the optimal distance of 1.72 angstroms in the isolated dimer. The optimal dioxane-water interaction energy of -5.65 kcal/mol indicates a remarkable hydrogen-bond acceptor character for dioxane.     

Cu(2)O nanowires in an alumina template: electrochemical conditions for the synthesis and photoluminescence characteristics.

Cu2O nanowires, mainly consisting of (100) and (200) polycrystalline structures with a length of 4 mum are prepared by electrochemical deposition using a porous alumina template. It is found that the optimized electrochemical conditions to prepare Cu2O nanowires are different from those for the formation of a bulk thin Cu2O layer since different pH values are found between the tip of the pores and the bulk, due to diffusion limits in porous alumina with an extremely high aspect ratio of 300. We point out that Cu2O (200), Cu2O (111), Cu, and co-deposited alloys can be obtained under specific electrochemical conditions. In addition, the optical band gap of the prepared Cu2O nanowires with a length of 4 microm and a diameter of 200 nm is estimated to be 2.17 eV from photoluminescence measurements.     

The potential use of electrospun polylactic acid nanofibers as alternative reinforcements in an epoxy composite system

This pilot study elaborates the development of novel epoxy/electrospun polylactic acid (PLA) nanofiber composites at the fiber contents of 3, 5, and 10 wt % to evaluate their mechanical and thermal properties using flexural tests and differential scanning calorimetry (DSC). The flexural moduli of composites increase remarkably by 50.8 and 24.0% for 5 and 10 wt % fiber contents, respectively, relative to that of neat epoxy. Furthermore, a similar trend is also shown for corresponding flexural strengths being enhanced by 31.6 and 4.8%. Fractured surface morphology with scanning electron microscopy (SEM) confirms a full permeation of cured epoxy matrix into nanofiber structures and existence of nondestructive fibrous networks inside large void cavities. The glass transition temperature (T_g) of composites increases up to 54–60 °C due to embedded electrospun nanofibers compared to 50 °C for that of epoxy, indicating that fibrous networks may further restrict the intermolecular mobility of matrix in thermal effects. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 , 52, 618–623