Modeling and simulation of free radical polymerization of styrene under semibatch reactor conditions

The first part of this approach is concerned with the elaboration of a radical polymerization model of styrenne, based on a kinetic diagram that includes chemical and thermal initiation, propagation, termination by recombination and chain transfer to the monomer. Furthermore, volume contraction during polymerization is considered, as well as the gel and glass effects. The mathematical formalism that describes the model in terms of moments is explored in detail. The model was then used to predict the changes in monomer conversion and molecular weight after intermediate addition of initiator and monomer. The results of this operation are dependent on the conditions of the reaction mass, quantity, and moment of substance addition. Therefore, the simulations were performed at different times with respect to the gel effect; before, during and after this phenomenon, and also with respect to different temperatures and initiators. Increasing the initiator concentration before the gel effect leads to an earlier appearance of the phenomenon and to a decrease in molecular weight. The ratio reveals a polydispersity index smaller for the intermediate addition of initiator. No significant changes take place during or after the gel effect. If along with the initiator, unreacted monomver (used to dissolve the initiator) enters the reactor, a small dip in conversion is observed. The general conclusion of this paper reveals the intermediate addition of initiator as a method to control polymer properties and to prevent the “dead-end” polymerization of styrene.     

Shear-induced particle segregation in binary mixtures:Verification of a percolation theory

Granular materials composed of different-sized grains may experience undesired segregation.Segrega-tion is detrimental for a lot of industries because it leads ...     

Combined prostate diffusion tensor imaging and dynamic contrast enhanced MRI at 3T — quantitative correlation with biopsy

The purpose of this work was to compare diagnostic accuracy of Diffusion Tensor Imaging (DTI), dynamic contrast-enhanced magnetic resonance imaging (DCE MRI) and their combination in diagnosing prostate cancer. Twenty-five patients with clinical suspicion of prostate cancer underwent MRI, prior to transrectal ultrasound-guided biopsies. MRI data were correlated to biopsy results. Logistic regression models were constructed for the DTI parameters, DCE MRI parameters, and their combination. The areas under the receiver operator characteristic curves (AUC) were compared between the models. The nonparametric Wilcoxon signed rank test was used for statistical analysis. The sensitivity and specificity values were respectively 81% (74–87%) and 85% (79–90%) for DTI and 63% (55–70%) and 90% (85–94%) for DCE. The combination “DTI or DCE MRI” had 100% (97–100%) sensitivity and 77% (69–83%) specificity, while “DTI and DCE MRI” had 44% (37–52%) sensitivity and 98% (94–100%) specificity. The AUC for DTI+DCE parameters was significantly higher than that for either DTI (0.96 vs. 0.92, P=.0143) or DCE MRI parameters (0.96 vs. 0.87, P=.00187) alone. In conclusion, the combination of DTI and DCE MRI has significantly better accuracy in prostate cancer diagnosis than either technique alone.     

Optical resonances in one-dimensional dielectric nanorod arrays: field-induced fluorescence enhancement

Arrays of transparent dielectric nanorods are shown to produce very large local field enhancements at specific resonant conditions. These structures would lead to enhancement of molecular fluorescence signals without quenching. The resonant angular width and field enhancements are analytically derived as a function of wavelength, grating period, rod radius, and dielectric constant.     

On stochastic spatial patterns and neuronal polarity

To investigate the statistical behavior in the sizes of finite clusters for percolation, cluster size distribution n _s (p) for site and bond percolations at different lattices and dimensions was simulated using a modified algorithm. An equation to approximate the finite cluster size distribution n _s (p) was obtained and expressed as: log?(n _s (p)) = as ? b log?s + c. Based on the analysis of simulation data, we found that the equation is valid for p from 0 to 1 on site and for the bond percolation of two-dimensional (2D) and three-dimensional (3D) lattices. Furthermore, the relationship between the coefficients of the equation and the occupied ratio p was studied using the finite-size scaling method. When \(x = D(p - p_c )L^{y_t }\) , p < p _c , and D was a nonuniversal metric factor. a was found to be related only to p, and the a-x curves of different lattices were nearly overlapped; b was related to the dimensions and p, and the scaled data of the b of all lattices with the same dimension tended to fall on the same curves. Unlike a and b, c apparently had a quadratic relation with x in 2D lattices and linear relation with x in 3D lattices. The results of this paper could significantly reduce the amount of tasks required to obtain numerical data of on the cluster size distribution for p from 0 to p _c .     

Diode laser spectroscopy of the ν7a band of fluorobenzene

The diode laser absorption infrared spectrum of fluorobenzene has been recorded near 1230 cm⁻¹ after cooling the molecules in a supersonic pulsed jet. Spectral lines have been assigned to the ν_7a fundamental band. Transitions of J between 32 and 49 have been recorded, that show characteristic line groupings in the P branch. Analysis of the spectrum gives the vibrational band origin and rotational and centrifugal distortion constants of the molecule in the ν_7a = 1 state.     

Online re-optimization of optical filters on a production sputter tool

This contribution presents a magnetron sputter deposition tool with broadband optical monitor and online re-optimization capability for high volume production. The layer termination relies on a comparison of the actually measured reflection spectrum with a pre-calculated target spectrum. Spectra recorded after each deposited layer are analyzed by the re-optimization module and in case of significant deviations layer thicknesses and target spectra for the remaining layers are recalculated. This technique significantly improves the performance and reproducibility in case of highly denlanding coating designs and is able to correct abnormal production errors in individual layers, which will lead to coating failure without re- optimization.     

Imaging spin-reorientation transitions in consecutive atomic Co layers on Ru(0001)

By means of spin-polarized low-energy electron microscopy, we show that the magnetic easy axis of one to three atomic-layer thick cobalt films on Ru(0001) changes its orientation twice during deposition: One-monolayer and three-monolayer thick films are magnetized in plane, while two-monolayer films are magnetized out of plane. The Curie temperatures of films thicker than one monolayer are well above room temperature. Fully relativistic calculations based on the screened Korringa-Kohn-Rostoker method demonstrate that only for two-monolayer cobalt films does the interplay between strain, surface, and interface effects lead to perpendicular magnetization.     

Accurate sensitivity in optically preamplified direct detection

We present a novel model for calculating the bit error rate in optical communication systems in the case of on-off keying intensity modulation and optically preamplified direct detection. The model accounts for the intersymbol interference and is based on the Laguerre photon-count probability distribution predicted by photodetection theory. For a non-return-to-zero modulation format an accurate value of the sensitivity for a quantum-limited receiver of 33.9 photons/bit is obtained.