A Direct Approach to Organic/Inorganic Semiconductor Hybrid Particles via Functionalized Polyfluorene Ligands

Controlled Suzuki–Miyaura coupling polymerization of 7′‐bromo‐9′,9′‐dioctyl‐fluoren‐2′‐yl‐4,4,5,5‐tetramethyl‐[1,3,2]dioxaborolane initiated by bromo(4‐tert‐butoxycarbonylamino‐phenyl)(tri‐tert‐butylphosphine)palladium ( 1 ) or bromo(4‐diethoxyphosphoryl‐phenyl)(tri‐tert‐butylphosphine)palladium ( 2 ) yields functionalized polyfluorenes (M_n = 4 × 10³ g mol^?1, M_w/M_n < 1.2) with a single amine or phosphonic acid, respectively, end‐group. High temperature synthesis of cadmium selenide quantum dots with these functionalized polyfluorenes as stabilizing ligands yields hybrid particles consisting of good quality (e.g. emission full width at half maximum of 30 nm; size distribution σ < 10%) inorganic nanocrystals with polyfluorene attached to the surface, as corroborated by transmission electron microscopy analysis and analytical ultracentrifugation. Sedimentation studies on particle dispersions show that a substantial portion (ca. half) of the phosphonic acid terminated polyfluorene ligands is bound to the inorganic nanocrystals, versus ca. 5% for the amino‐functionalized polyfluorene ligands. Single particle micro‐photoluminescence spectroscopy shows an efficient and complete energy transfer from the polyfluorene layer to the inorganic quantum dot.     

Using thorium to reduce the maximum fuel temperatures during depressurized loss of coolant accidents in a once-through-then-out (OTTO) PBMR DPP-400 core

This article presents the results for the PBMR-DPP-400, but for a once-through-then-out (OTTO) refueling scheme. An optimization attempt of the axial and radial power profiles is reported. The main aim was to reduce the maximum depressurized loss of forced coolant (DLOFC) temperature by adding thorium to the fuel and making the fuel layout radially asymmetric by placing lower enriched fuel in the inner and higher enriched fuel in the outer fuel flow regions. These measures (1) flattened the peaks in the axial power profiles and thus suppressed the hotspots in the axial DLOFC temperature profiles and (2) ‘pushed’ the power radially outwards, so as to reduce the distance that the decay heat must be evacuated towards the outside of the fuel core. This resulted in a huge reduction in the maximum DLOFC temperature for the OTTO cycle from 2273 to 1811 °C, which is still above the 1600 °C limit but represents a remarkable result. Maximum DLOFC temperature below the 1600 °C limit was obtained by reducing the power output. The results obtained and the proposed strategies for further improvement are applicable to the Chinese HTR-PM and could produce even better results in Prismatic Block Reactors such as the Japanese HTTR.     

Adaptive Stochastic Gradient Descent Optimisation for Image Registration

We present a stochastic gradient descent optimisation method for image registration with adaptive step size prediction. The method is based on the theoretical work by Plakhov and Cruz (J. Math. Sci. 120(1):964–973, 2004). Our main methodological contribution is the derivation of an image-driven mechanism to select proper values for the most important free parameters of the method. The selection mechanism employs general characteristics of the cost functions that commonly occur in intensity-based image registration. Also, the theoretical convergence conditions of the optimisation method are taken into account. The proposed adaptive stochastic gradient descent (ASGD) method is compared to a standard, non-adaptive Robbins-Monro (RM) algorithm. Both ASGD and RM employ a stochastic subsampling technique to accelerate the optimisation process. Registration experiments were performed on 3D CT and MR data of the head, lungs, and prostate, using various similarity measures and transformation models. The results indicate that ASGD is robust to these variations in the registration framework and is less sensitive to the settings of the user-defined parameters than RM. The main disadvantage of RM is the need for a predetermined step size function. The ASGD method provides a solution for that issue.     

Thermo-hydro-chemical couplings considered in safety assessment of shallow tunnels subjected to fire load

Fire loading of concrete tunnel linings is characterized by various physical, chemical, and mechanical processes, resulting in spalling of near-surface concrete layers and degradation of strength and stiffness of the remaining tunnel lining. In this paper, the governing transport processes taking place in concrete at elevated temperatures are considered within a recently published fire-safety assessment tool [Savov K, Lackner R, Mang HA. Stability assessment of shallow tunnels subjected to fire load. Fire Safety J 2005; 40: 745–763] for underground structures. In contrast to consideration of heat transport only [Savov et al.], a coupled thermo-hydro-chemical analysis, simulating the heat and mass transport in concrete under fire loading, is performed, giving access to more realistic temperature distributions as well as gas-pressure distributions within the tunnel lining. These data serve as input for the structural safety assessment tool considering, in addition to the temperature dependence of mechanical properties, the effect of the gas pressure on the strength properties of the heated lining concrete. The combination of the two analysis tools (coupled analysis of governing transport processes and structural safety assessment) is illustrated by the fire-safety assessment of a cross-section of the Lainzer tunnel (Austria) characterized by low overburden (shallow tunnel).     

Laminar compressible flow between close rotating disks: An asymptotic and numerical study

Laminar steady compressible flow between close rotating thermally conducting axisymmetric disks with inflow was investigated by means of a numerical solution of the Navier-Stokes equation and an asymptotic analysis. The approximate solution, obtained for small ?, E and H (Rossby and Ekman numbers, and height/radius, respectively) is valid for “merged”, “close” and “separate” boundary layers on the disks, corresponding to β? 1, $\text{β ? 1}$ and β? 1, respectively (where $\text{β =}\text{H}\text{2}\text{√}\text{E}\text{ρ}$, and ρ is the non-dimensional density). These three cases may appear simultaneously in different regions of the same system due to the large variation of ρ in the radial direction. The small ? (i.e. negligible convection terms) does not necessarily imply small perturbations of the pressure, and a special treatment of the pressure term was used in order to account for this feature, which sometimes culminates in inversion of the radial pressure gradient. Thenumerical solution was obtained by a finite-difference, modified Cheng-Allen method, using a non-uniform mesh. The numerical and the approximate solution are in good agreement.     

Determination of three-dimensional structures of proteins by simulated annealing with interproton distance restraints. Application to crambin, potato carboxypeptidase inhibitor and barley serine proteinase inhibitor 2

An automated method, based on the principle of simulated annealing,is presented for determining the three-dimensional structuresof proteins on the basis of short (<5 Å) interprotondistance data derived from nuclear Overhauser enhancement (NOE)measurements. The method makes use of Newton's equations ofmotion to increase temporarily the temperature of the systemin order to search for the global minimum region of a targetfunction comprising purely geometric restraints. These consistof interproton distances supplemented by bond lengths, bondangles, planes and soft van der Waals repulsion terms. The latterreplace the dihedral, van der Waals, electrostatic and hydrogen-bondingpotentials of the empirical energy function used in moleculardynamics simulations. The method presented involves the implementationof a number of innovations over our previous restrained moleculardynamics approach [Clore,G.M., Brünger,A.T., Karplus,M.and Gronenborn,A.M. (1986) J. Mol. Biol., 191, 523–551].These include the development of a new effective potential forthe interproton distance restraints whose functional form isdependent on the magnitude of the difference between calculatedand target values, and the design and implementation of robustand fully automatic protocol. The method is tested on threesystems: the model system crambin (46 residues) using X-raystructure derived interproton distance restraints, and potatocarboxypeptidase inhibitor (CPI; 39 residues) and barley serineproteinase inhibitor 2 (BSPI-2; 64 residues) using experimentallyderived interproton distance restraints. Calculations were carriedout starting from the extended strands which had atomic r.m.s.differences of 57, 38 and 33 Å with respect to the crystalstructures of BSPI-2, crambin and CPI respectively. Unbiasedsampling of the conformational space consistent with the restraintswas achieved by varying the random number seed used to assignthe initial velocities. This ensures that the different trajectoriesdiverge during the early stages of the simulations and onlyconverge later as more and more interproton distance restraintsare satisfied. The average backbone atomic r.m.s. differencebetween the converged structures is 2.2 ± 0.3 Åfor crambin (nine structures), 2.4 ± 0.3 Å forCPI (eight structures) and 2.5 ± 0.2 Å for BSPI-2(five structures). The backbone atomic r.m.s. difference betweenthe mean structures derived by averaging the coordinates ofthe converged structures and the corresponding X-ray structuresis 1.2 Å for crambin, 1.6 Å for CPI and 1.7 Åfor BSPI-2.     

Identification and composition of turnip root lipids

Two varieties of turnip, Laurentian and Wye, were examined for their lipid and fatty acid composition. Lipids extracted with 80% ethanol contained variable quantities of phosphatidic acid, which was considered to be an artifact. Crude lipids were fractionated by TLC, and fatty acids and sterols were analyzed by GLC. Among the common phospholipids, cardiolipid and phosphatidyl glycerol were abundant components. Linolenic acid comprised 60% of the total fatty acids. β-Sitosterol was the principal sterol, and about half of the carotenoids was lycopene. No great differences between the two varieties studied were observed however. Contribution No. 53 of the Food Research Institute, Canada Department of Agriculture, Ottawa.     

The S1, S2 and SGA1 ancestral genes for the STA glucoamylase genes all map to chromosome IX in Saccharomyces cerevisiae

The polymorphic extracellular glucoamylase-encoding genes STA1 (chr. IV), STA2 (chr. II) and STA3 (chr. XIV), from Saccharomyces cerevisiae var. diastaticus probably evolved by genomic rearrangement of DNA regions (S1, S2 and SGA1) present in S. cerevisiae, and subsequent translocation to unlinked regions of chromosomal regions. S1, encoding a homologue to the threonine/serine-rich domain of STA glucoamylases (GAI-III), mapped to the right arm of chromosome IX. S2, encoding the hydrophobic leader peptide of GAI-III, was also mapped on the right arm of chromosome IX, next to S1, close to DAL81. The SGA1 sporulation-specific, intracellular glucoamylase-encoding gene is located on the left arm of chromosome IX, 32 kb proximal of HIS5.     

Small-molecule vacuum processed melamine-C60, organic field-effect transistors

The transfer of benchtop knowledge into large scale industrial production processes represents a challenge in the field of organic electronics. Large scale industrial production of organic electronics is envisioned as roll to roll (R2R) processing which nowadays comprises usually solution-based large area printing steps. The search for a fast and reliable fabrication process able to accommodate the deposition of both insulator and semiconductor layers in a single step is still under way. Here we report on the fabrication of organic field effect transistors comprising only evaporable small molecules. Moreover, both the gate dielectric (melamine) and the semiconductor (C₆₀) are deposited in successive steps without breaking the vacuum in the evaporation chamber. The material characteristics of evaporated melamine thin films as well as their dielectric properties are investigated, suggesting the applicability of vacuum processed melamine for gate dielectric layer in OFETs. The transistor fabrication and its transfer and output characteristics are presented along with observations that lead to the fabrication of stable and virtually hysteresis-free transistors. The extremely low price of precursor materials and the ease of fabrication recommend the evaporation processes as alternative methods for a large scale, R2R production of organic field effect transistors.