A Hybrid Micro­Macro­Model for the Description of Evolving Anisotropy in Finite Polycrystal Plasticity

The paper outlines recent developments of an efficient computational micro-macro modeling of evolving anisotropies in metallic polycrystals. Main focus is put onto large strain deformation processes where the anisotropy is caused by developments of crystallographic texture. We construct a hybrid micro-macro framework that mixes ingredients of a purely macroscopic modeling with scale bridging operations of selected micromechanisms. On the micromechanical side, we develop a new algorithmic procedure to capture the crystal reorientation for evolving fcc and bcc textures based on a parametrization of rotations in the Rodigues space. The computational model provides a fast and robust method for the estimation of evolving textures. This computational tool for texture estimation is incorporated in a modular format into a micro-macro-model, where it governs the evolution of macrostructural tensors due to texture development. The general framework for the hybrid embedding is a purely phenomenological setting of anisotropic finite plasticity in the logarithmic strain space. The model provides an efficient and computationally handable two-scale approach for the prediction of effects caused by complex microstructural changes in polycrystals. The capability of the proposed method is demonstrated by means of representative numerical examples. (© 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On-Surface Assembly of Au-Dicyanoanthracene Coordination Structures on Au(111)

On-surface metal-organic coordination provides a promising way for synthesizing different two-dimensional lattice structures that have been predicted to possess exotic electronic properties. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we studied the supramolecular self-assembly of 9,10-dicyanoanthracene (DCA) molecules on the Au(111) surface. Close-packed islands of DCA molecules and Au-DCA metal-organic coordination structures coexist on the Au(111) surface. Ordered DCA₃Au₂ metal-organic networks have a structure combining a honeycomb lattice of Au atoms with a kagome lattice of DCA molecules. Low-temperature STS experiments demonstrate the presence of a delocalized electronic state containing contributions from both the gold atom states and the lowest unoccupied molecular orbital of the DCA molecules. These findings are important for the future search of topological phases in metal-organic networks combining honeycomb and kagome lattices with strong spin-orbit coupling in heavy metal atoms.     

Comparison of human blood serum DSC profiles in aqueous and PBS buffer solutions

Journal of Thermal Analysis and Calorimetry - The results of studies of physiological fluids by differential scanning calorimetry (DSC) for the purpose of diagnosis and monitoring of diseases are...     

Biological Pretreatment of Chicken Feather and Biogas Production from Total Broth

Chicken feathers are available in large quantities around the world causing environmental challenges. The feathers are composed of keratin that is a recalcitrant protein and is hard to degrade. In this work, chicken feathers were aerobically pretreated for 2–8 days at total solid concentrations of 5, 10, and 20 % by Bacillus sp. C₄, a bacterium that produces both α- and β-keratinases. Then, the liquid fraction (feather hydrolysate) as well as the total broth (liquid and solid fraction of pretreated feathers) was used as substrates for biogas production using anaerobic sludge or bacteria granules as inoculum. The biological pretreatment of feather waste was productive; about 75 % of feather was converted to soluble crude protein after 8 days of degradation at initial feather concentration of 5 %. Bacteria granules performed better during anaerobic digestion of untreated feathers, resulting in approximately two times more methane yield (i.e., 199 mlCH₄/gVS compared to 105 mlCH₄/gVS when sludge was used). Pretreatment improved methane yield by 292 and 105 % when sludge and granules were used on the hydrolysate. Bacteria granules worked effectively on the total broth, yielded 445 mlCH₄/gVS methane, which is 124 % more than that obtained with the same type of inoculum from untreated feather.     

Synthesis and antibacterial activity of new <Emphasis Type="Italic">N</Emphasis>-substituted 7-amino-4-methyl-2<Emphasis Type="Italic">H</Emphasis>-chromen-2-ones

N-Substituted 7-amino-4-methyl-2H-chromen-2-ones containing one or two functionalized azole or azine moieties were synthesized. The structures of all synthesized compounds were confirmed by IR, ¹H NMR, and ¹³C NMR spectroscopy. Some of the synthesized compounds exhibited weak antibacterial activity against Rhizobium radiobacter, Escherichia coli, and Xanthomonas campestris.     

Strong convergence of two‐dimensional Vilenkin‐Fourier series

We prove that certain means of the quadratical partial sums of the two‐dimensional Vilenkin‐Fourier series are uniformly bounded operators from the Hardy space to the space for We also prove that the sequence in the denominator cannot be improved.     

Monitoring in situ catalytically active states of Ru catalysts for different methanol oxidation pathways

One of the prerequisites for the detailed understanding of heterogeneous catalysis is the identification of the dynamic response of the catalyst surface under variable reaction conditions. The present study of methanol oxidation on different model Ru pre-catalysts, performed approaching the realistic catalytic reaction conditions, provides direct evidence of the significant effect of reactants' chemical potentials and temperature on the catalyst surface composition and the corresponding catalytic activity and selectivity. The experiments were carried out for three regimes of oxygen potentials in the 10(-1) mbar pressure range, combining in situ analysis of the catalyst surface by synchrotron-based photoelectron core level spectroscopy with simultaneous monitoring of the products released in the gas phase by mass spectroscopy. Metallic Ru with adsorbed oxygen and transient 'surface oxide', RuO(x), with varying x have been identified as the catalytically active states under specific reaction conditions, favouring partial or full oxidation pathways. It has been shown that the composition of catalytically active steady states, exhibiting different activity and selectivity, evolves under the reaction conditions, independent of the crystallographic orientation and the initial pre-catalyst chemical state, metallic Ru or RuO(2).     

Über Bildung und Reaktionen der CH2Li‐Derivate von tBu2P–P=P(CH3)tBu2 und (Me3Si)tBuP–P=P(CH3)tBu2

Formation and Reactions of the CH₂Li‐Derivatives of ^tBu₂P–P=P(CH₃)^tBu₂ and (Me₃Si)^tBuP–P=P(CH₃)^tBu₂ With ⁿBuLi, (Me₃Si)^tBuP–P=P(CH₃)^tBu₂ ( 1 ) and ^tBu₂P–P=P(CH₃)^tBu₂ ( 2 ) yield (Me₃Si)^tBuP–P=P(CH₂Li)^tBu₂ ( 3 ) and ^tBu₂P–P=P(CH₂Li)^tBu₂ ( 4 ), wich react with Me₃SiCl to give (Me₃Si)^tBuP–P=P(CH₂–SiMe₃)^tBu₂ ( 5 ) and ^tBu₂P–P=P(CH₂–SiMe₃)^tBu₂ ( 6 ), respectively. With ^tBu₂P–P(SiMe₃)–P^tBuCl ( 7 ), compound 3 forms 5 as well as the cyclic products [H₂C–P(^tBu)₂=P–P(^tBu)–P^tBu] ( 8 ) and [H₂C–P(^tBu)₂=P–P(P^tBu₂)–P(^tBu)] ( 9 ). Also 3 forms 8 with ^tBuPCl₂. The cleavage of the Me₃Si–P‐bond in 1 by means of C₂Cl₆ or N‐bromo‐succinimide yields (Cl)^tBuP–P=P(CH₃)^tBu₂ ( 10 ) or (Br)^tBuP–P=P(CH₃)^tBu₂ ( 11 ), resp. With LiP(SiMe₃)₂, 10 forms (Me₃Si)₂P–P(^tBu)–P=P(CH₃)^tBu₂ ( 12 ), and Et₂P–P(^tBu)–P=P(CH₃)^tBu₂ ( 13 ) with LiPEt₂. All compounds are characterized by ³¹P NMR Data and mass spectra; the ylide 5 and the THF adduct of 4 additionally by X‐ray structure analyses.     

Structural Determinants of Opioid Activity in the Orvinols and Related Structures. Ethers of 7,8‐Cyclopenta‐Fused Analogs of Buprenorphine

A series of ethers of 7,8‐cyclopenta‐fused analogs of the orvinols related to buprenorphine were prepared and evaluated in opioid‐binding and functional assays. Comparison of the ethyl ethers 4b and 5b with the parent alcohols 4a and 5a , respectively, in both the (5′R) (=5′β) and (5′S) (=5′α) series, shows that the 20‐OH group in the orvinols (corresponding to 5′‐OH of 4 and 5 ) is not crucial for opioid activity, although in the [³⁵S]GTPγS assay, the 5′β‐ethyl ether 4b had 80‐fold greater κ‐agonist potency than its epimer 5b . Increasing the size of the 5′β‐OR group has a major effect on μ‐agonist efficacy and potency, a more modest effect on δ‐efficacy, and no effect on κ‐activity. These data show that μ‐ and δ‐agonist efficacy is favoured by lipophilic binding in the area occupied by the ^tBu in the lowest‐energy conformation of buprenorphine, and that κ‐agonist binding may involve interaction with an H‐bond‐donor group in that region.