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171.
We present a method to build potential energy surfaces with the correct permutational symmetry of identical atoms. It is explained and applied to an A $_2$ B $_2$ molecular system. This method allows us to use different reference geometries, which are often needed in large molecules. 相似文献
172.
Carlos Eduardo Barão Leandro Daniel de Paris João Henrique Dantas Matheus Mendonça Pereira Lucio Cardozo Filho Heizir Ferreira de Castro Gisella Maria Zanin Flavio Faria de Moraes Cleide Mara Faria Soares 《Applied biochemistry and biotechnology》2014,172(1):263-274
The use of lipases in industrial processes can result in products with high levels of purity and at the same time reduce pollutant generation and improve both selectivity and yields. In this work, lipase from Thermomyces lanuginosus was immobilized using two different techniques. The first involves the hydrolysis/polycondensation of a silica precursor (tetramethoxysilane (TMOS)) at neutral pH and ambient temperature, and the second one uses tetraethoxysilane (TEOS) as the silica precursor, involving the hydrolysis and polycondensation of the alkoxide in appropriate solvents. After immobilization, the enzymatic preparations were dried using the aerogel and xerogel techniques and then characterized in terms of their hydrolytic activities using a titrimetric method with olive oil and by the formation of 2-phenylethyl acetate in a transesterification reaction. The morphological properties of the materials were characterized using scanning electron microscopy, measurements of the surface area and pore size and volume, thermogravimetric analysis, and exploratory differential calorimetry. The results of the work indicate that the use of different silica precursors (TEOS or TMOS) and different drying techniques (aerogel or xerogel) can significantly affect the properties of the resulting biocatalyst. Drying with supercritical CO2 provided higher enzymatic activities and pore sizes and was therefore preferable to drying, using the xerogel technique. Thermogravimetric analysis and differential scanning calorimetry analyses revealed differences in behavior between the two biocatalyst preparations due to the compounds present. 相似文献
173.
Tiago M. B. Campos Luciana S. Cividanes João Paulo B. Machado Evelyn A. N. Simonetti Liana A. Rodrigues Gilmar P. Thim 《Journal of Sol-Gel Science and Technology》2014,72(2):219-226
Mullite is an aluminosilicate widely used as a structural material for high temperature applications. This paper studies the effect of the gelation temperature on the synthesis of two mullite precursors: polymeric and colloidal silica, using both in fully-hydrolyzed silica sol, derived from sodium silicate. The gels were synthesized using aqueous silicic acid and aluminum nitrate. Ethylene glycol was added into polymeric gels. Two gelation temperatures were used: 80 and 100 °C. In the polymeric precursor, the increasing of the gelation temperature caused an increase in the silica incorporation inside the mullite crystalline lattice at 1,000 °C, and it also generated an increase in the reaction extent at all calcination temperatures. In the colloidal precursors, these effects were more intense than in the polymeric precursors in terms of yield. Colloidal samples calcined at 1,250 °C crystallized cristobalite and alpha alumina in addition to mullite when they were previously gelled at 80 °C. On the other hand, the same sample gelled at 100 °C led to only crystallized mullite. The reaction extent increased by more than 20 % for colloidal samples gelled at 100 °C compared to colloidal samples gelled at 80 °C (calcined at 1,250 °C). This increase was due to the almost total incorporation of alumina and silica in the crystalline lattice of mullite. 相似文献
174.
Andrea Marchesi Dr. Fabio Parmeggiani João Louçano Ashley P. Mattey Dr. Kun Huang Tanistha Gupta Dr. Mario Salwiczek Prof. Sabine L. Flitsch 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(50):22642-22645
Automated chemical oligosaccharide synthesis is an attractive concept that has been successfully applied to a large number of target structures, but requires excess quantities of suitably protected and activated building blocks. Herein we demonstrate the use of biocatalysis to supply such reagents for automated synthesis. By using the promiscuous NmLgtB-B β1-4 galactosyltransferase from Neisseria meningitidis we demonstrate fast and robust access to the LacNAc motif, common to many cell-surface glycans, starting from either lactose or sucrose as glycosyl donors. The enzymatic product was shown to be successfully incorporated as a complete unit into a tetrasaccharide target by automated assembly. 相似文献
175.
Dr. S. James Ratnakar Dr. Sara Chirayil Dr. Alexander M. Funk Dr. Shanrong Zhang Prof. João F. Queiró Prof. Carlos F. G. C. Geraldes Prof. Zoltan Kovacs Prof. A. Dean Sherry 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(48):21855-21860
Paramagnetic chemical exchange saturation transfer (paraCEST) agents are well-suited for imaging tissue pH because the basis of CEST, chemical exchange, is inherently sensitive to pH. Several previous pH-sensitive paraCEST agents were based on an exchanging Ln3+-bound water molecule as the CEST antenna but this design often added additional line-broadening to the bulk water signal due to T2 exchange. We report herein a pH-sensitive paraCEST agent that lacks an inner-sphere water molecule but contains one Ln-bound −OH group for CEST activation. The Yb3+ complex, Yb( 1 ), displayed a single, highly shifted CEST peak originating from the exchangeable Yb-OH proton, the frequency of which changed over the biologically relevant pH range. CEST images of phantoms ranging in pH from 6 to 8 demonstrate the potential of this agent for imaging pH. Initial rodent imaging studies showed that Gd( 1 ) remains in the vascular system much longer than anticipated but is cleared slowly via renal filtration. 相似文献
176.
Siqueira Iolanda Scheibe de Dweck Jo Toledo Filho Romildo Dias 《Journal of Thermal Analysis and Calorimetry》2020,142(4):1413-1428
Journal of Thermal Analysis and Calorimetry - The interest in the use of cellulose fibers of increasingly smaller sizes in cementitious materials has increased in recent years. This paper brings... 相似文献
177.
Xinglong Chen Hongil Jo Kang Min Ok 《Angewandte Chemie (International ed. in English)》2020,59(19):7514-7520
To design high‐performance mid‐infrared (mid‐IR) nonlinear optical (NLO) materials, we have focused on the combination of a heavy metal lone pair cation, Pb2+ and mixed oxyhalides. A systematic investigation in PbO‐PbCl2‐PbBr2 system led us to discover the first examples of NLO lead mixed oxyhalides, namely, Pb13O6Cl4Br10, Pb13O6Cl7Br7, and Pb13O6Cl9Br5. All the reported materials have remarkably comprehensive properties including broad IR transparency (up to 14.0 μm), qualified second harmonic generation (SHG) responses (0.6–0.9×AgGaS2), wide band gaps (3.05–3.21 eV), and ease of crystal growth. Interestingly, a centimeter‐sized single crystal (2.9×1.3×0.5 cm3) of Pb13O6Cl9Br5 revealing a wide transparent range (0.384–14.0 μm) and high laser damage threshold (LDT) (14.6×AgGaS2) has been successfully grown in an open system. The study suggests that all the reported mixed oxyhalides are outstanding candidates for mid‐IR NLO materials. 相似文献
178.
179.
180.
Jo?o-Paulo DIAS 《数学年刊B辑(英文版)》2021,42(2):163-172
In this paper, the author studies the local existence of strong solutions and their possible blow-up in time for a quasilinear system describing the interaction of a short wave induced by an electron field with a long wave representing an extension of the motion of the director field in a nematic liquid crystal’s asymptotic model introduced in [Saxton, R. A., Dynamic instability of the liquid crystal director. In: Current Progress in Hyperbolic Systems (Lindquist, W. B., ed.), Contemp. Math., Vol.100, Amer. Math.Soc., Providence, RI, 1989, pp.325–330] and [Hunter, J. K. and Saxton, R. A., Dynamics of director fields, SIAM J. Appl. Math., 51, 1991, 1498–1521] and studied in [Hunter, J. K. and Zheng, Y., On a nonlinear hyperbolic variational equation I, Arch. Rat. Mech. Anal.,129, 1995, 305–353], [Hunter, J. K. and Zheng, Y., On a nonlinear hyperbolic variational equation II, Arch. Rat. Mech. Anal., 129, 1995, 355–383] and in [Zhang, P. and Zheng,Y., On oscillation of an asymptotic equation of a nonlinear variational wave equation,Asymptotic Anal., 18, 1998, 307–327] and, more recently, in [Bressan, A., Zhang, P. and Zheng, Y., Asymptotic variational wave equations, Arch. Rat. Mech. Anal., 183, 2007,163–185]. 相似文献