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991.
The optimization of the parameters of the Lennard-Jones (LJ) 12-6 potential of the sulfur atom in thiophene has allowed the AUA 4 potential to be successfully extended to alkyl and polythiophenes. Monte Carlo Gibbs ensemble and grand canonical simulations combined with histogram reweighting techniques have been performed to investigate the resulting phase equilibrium and the critical region of different molecules of this family in order to test the proposed potential. Excellent agreement with experimental densities, enthalpies of vaporization, and saturation pressures has been obtained in most of the cases. In particular, the critical point of our model for thiophene has been located with a statistical precision of less than 0.1% and is within 1% of the experimental value. The calculation of the critical points has been made through a recently implemented methodology based on the calculation of a fourth order cumulant (Binder parameter) combined with the use of finite size scaling methods, allowing the critical points to be located in a straightforward and accurate way. 相似文献
992.
Cross-linked films of poly(l-lysine) (PLL) and enzymes covalently linked to surfaces provided remarkable thermostability, enabling biocatalysis at 90 degrees C. Soret spectra, circular dichroism, and voltammetry showed that PLL films containing peroxidases or myoglobin were stable for up to 9 h at 90 degrees C, while the same enzymes in solution denatured completely within 20 min. Biocatalytic reduction of t-BuOOH with enzyme-PLL films, using rotating disk voltammetry, provided Michaelis kcat/Km values. Results showed that horseradish peroxidase (HRP)-PLL is 3-fold more active than soybean peroxidase (SBP)-PLL at 25 degrees C, but SBP-PLL is slightly more active at 90 degrees C. SBP-PLL films had 8-fold larger kcat/Km values at 90 degrees C compared to 25 degrees C. Oxidation of o-methoxyphenol to 3,3'-dimethoxy-4,4'-biphenoquinone by peroxidase-PLL-coated silica colloids gave better yields at 90 degrees C than 25 degrees C, suggesting increasing catalytic efficiency and selectivity at the higher temperature. These biocolloids were reusable with little loss of activity at 90 degrees C. 相似文献
993.
Alexander J. C. Kuehne Allan R. Mackintosh David R. Armstrong Richard A. Pethrick 《Central European Journal of Chemistry》2007,5(4):923-930
Poly(9,9-dioctylfluorene) (PFO) shows highly efficient blue emission with photo excitation occurring between 340–400 nm. Here
we show that PFO can in dilute solution emit at a wavelength well below that at which it is being exited. This, we propose
is related to an energy transfer from conjugated parts of the polymer chain into more localised states which then emit at
a lower wavelength. These localised states can be considered as defects in the conjugation of the polymer or as chain ends.
These may produce quasi monomer or quasi dimer species within the chain, which will have a HOMO-LUMO gap of higher energy
than the conjugated polymer. These then fluoresce at the lower wavelength; essentially causing, by energy transfer, a process
of energy up-conversion.
相似文献
994.
995.
Bennett GR Herrmann MC Edwards MJ Spears BK Back CA Breden EW Christenson PJ Cuneo ME Dannenburg KL Frederick C Keller KL Mulville TD Nikroo A Peterson K Porter JL Russell CO Sinars DB Smith IC Stamm RM Vesey RA 《Physical review letters》2007,99(20):205003
On the first inertial-confinement-fusion ignition facility, the target capsule will be DT filled through a long, narrow tube inserted into the shell. microg-scale shell perturbations Delta m' arising from multiple, 10-50 microm-diameter, hollow SiO2 tubes on x-ray-driven, ignition-scale, 1-mg capsules have been measured on a subignition device. Simulations compare well with observation, whence it is corroborated that Delta m' arises from early x-ray shadowing by the tube rather than tube mass coupling to the shell, and inferred that 10-20 microm tubes will negligibly affect fusion yield on a full-ignition facility. 相似文献
996.
A cw solution of acoustic diffraction by a three-sided semi-infinite barrier or a double edge, where the width of the midplanar segment is finite and cannot be ignored, involving all orders of diffraction is presented. The solution is an extension of the asymptotic formulas for the double-edge second-order diffraction via amplitude and phase matching given by Pierce [A. D. Pierce, J. Acoust. Soc. Am. 55, 943-955 (1974)]. The model accounts for all orders of diffraction and is valid for all kw, where k is the acoustic wave number and w is the width of the midplanar segment and reduces to the solution of diffraction by a single knife edge as w-->0. The theory is incorporated into the deformed edge solution [Stanton et al., J. Acoust. Soc. Am. 122, 3167 (2007)] to model the diffraction by a disk of finite thickness, and is compared with laboratory experiments of backscattering by elastic disks of various thicknesses and by a hard strip. It is shown that the model describes the edge diffraction reasonably well in predicting the diffraction as a function of scattering angle, edge thickness, and frequency. 相似文献
997.
Speciation Control During Suzuki–Miyaura Cross‐Coupling of Haloaryl and Haloalkenyl MIDA Boronic Esters 下载免费PDF全文
James W. B. Fyfe Elena Valverde Ciaran P. Seath Dr. Alan R. Kennedy Dr. Joanna M. Redmond Dr. Niall A. Anderson Dr. Allan J. B. Watson 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(24):8951-8964
Boronic acid solution speciation can be controlled during the Suzuki–Miyaura cross‐coupling of haloaryl N‐methyliminodiacetic acid (MIDA) boronic esters to enable the formal homologation of boronic acid derivatives. The reaction is contingent upon control of the basic biphase and is thermodynamically driven: temperature control provides highly chemoselective access to either BMIDA adducts at room temperature or boronic acid pinacol ester (BPin) products at elevated temperature. Control experiments and solubility analyses have provided some insight into the mechanistic operation of the formal homologation process. 相似文献
998.
Singing teachers sometimes characterize voice quality in terms of "forward" and "backward" placement. In view of our traditional knowledge about voice production it is hard to explain any possible acoustic or articulatory differences between the voices so "placed." The analysis of the teachers' expert opinions demonstrates that, in general, a voice placed "forward" indicates a desirable quality that students should attain by the end of their studies. Productions that were perceived as "forward" and "backward" were selected from the listening test. The acoustic analysis of those productions reveals that the voice quality in the case of "forward" placement correlates with higher frequencies of the second (F2) and third (F3) formants, as well as with a more salient "singer's formant" in the voice. The five basic vowels were included in the investigation. 相似文献
999.
1000.
Jesse D. Peterson Aihua W. Wood 《Journal of Mathematical Analysis and Applications》2011,384(2):284-292
We present the existence of entire large positive radial solutions for the non-monotonic system Δu=p(|x|)g(v), Δv=q(|x|)f(u) on Rn where n?3. The functions f and g satisfy a Keller-Osserman type condition while nonnegative functions p and q are required to satisfy the decay conditions and . Further, p and q are such that min(p,q) does not have compact support. 相似文献