Development of a novel laboratory scale high solids reactor for anaerobic digestion of processed municipal solid wastes for the production of methane

Economic evaluations of the capital costs for anaerobic digestion systems for gas production show that the reactor is a significant cost component. The successful application of high solids digestion of processed MSW (e.g., greater than 10% solids within the digester) would allow a decrease in reactor volume with maintenance of relatively high gas production rates. However, high solids slurries do not mix well in conventional stirred tank reactors. A horizontal shaft, hydraulically driven reactor was designed and fabricated to test the anaerobic digestion of high solids concentrations. Digester performance was evaluated as a function of experimental parameters such as nutrient requirements, feeding rates, pH control, and agitator design/ rotation speed; horsepower of mixing was also evaluated for the reactor. Several startup protocols were examined to obtain a biologically stable anaerobic fermentation at high solids levels.     

The recent progress of wide bandgap donor polymers towards non-fullerene organic solar cells

The recent progress of wide bandgap (WBG) donor polymers for non-fullerene polymer solar cells (NF-PSCs) were reviewed in detail, which was classified by D-type and D-A type molecular backbones to discuss the related structure-property correlations and put forward an outlook for future innovations.     

Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors

The discovery of selective cyclooxygenase-2 (COX-2) inhibitors represents a major achievement of the efforts over the past few decades to develop therapeutic treatments for inflammation. To gain insights into designing new COX-2-selective inhibitors, we address the energetic and structural basis for the selective inhibition of COX isozymes by means of a combined computational protocol involving docking experiment, force field design for the heme prothetic group, and free energy perturbation (FEP) simulation. We consider both COX-2- and COX-1-selective inhibitors taking the V523I mutant of COX-2 to be a relevant structural model for COX-1 as confirmed by a variety of experimental and theoretical evidences. For all COX-2-selective inhibitors under consideration, we find that free energies of binding become less favorable as the receptor changes from COX-2 to COX-1, due to the weakening and/or loss of hydrogen bond and hydrophobic interactions that stabilize the inhibitors in the COX-2 active site. On the other hand, COX-1-selective oxicam inhibitors gain extra stabilization energy with the change of residue 523 from valine to isoleucine because of the formations of new hydrogen bonds in the enzyme-inhibitor complexes. The utility of the combined computational approach, as a valuable tool for in silico screening of COX-2-selective inhibitors, is further exemplified by identifying the physicochemical origins of the enantiospecific selective inhibition of COX-2 by -substituted indomethacin ethanolamide inhibitors.     

Optimization of the process variables for the synthesis of cardanol-based novolac-type phenolic resin using response surface methodology

Models capable of predicting the maximum extent of conversion (p) of cardanol-based novolac-type phenolic resin, have been developed using response surface methodology to determine the optimum reaction conditions. Three-dimensional response surface and their contour plot were drawn. The maximum extent of conversion (98.93%) was predicted when the cardanol was condensed with formaldehyde (molar ratio 1:0.652) at 119.84 °C for a time period of 3 h with the catalyst (e.g., citric acid) concentration of 1.988% of total volume of cardanol and formaldehyde. The pH of the reaction mixture was maintained at 3.0. These predicted values for optimum process conditions were in good agreement with experimental data.     

Synthese und Geruch von (Z)-Dehydro-homo-β-santalol

Summary Guided by molecular modeling studies, the synthesis of the title compound is described. The organoleptic evaluation proved the predicted real sandal like odour of (Z)-dehydro-homo--santalol.

Aus den Diplomarbeiten von C.P. (1991), I.P. und B.Ö. (1992), Universität Wien     

新型氮杂2-β萘基苯并噁唑分子设计与光物理性质的研究

为了寻找新的有效光敏材料，设计了一系列新型氮杂2-β萘基苯并恶唑分子，用改进的PPP-SCF-CI方法，对设计分子的第一激发单线态，三线态，振子强度和跃迁矩等光物理性质进行了较为详细的研究，筛选出了一些新型的具有特殊光物理特性的分子，并预测了有可能产生新型氮杂2-β萘基苯并恶唑分子类光敏感功能材料的取代基部位。     

Unnatural multidentate metal ligating α-amino acids

A family of penta- and hexadentate metal ligating α-amino acids, suitably protected for Fmoc solid-phase chemistry, has been prepared. These residues incorporate the mono-amides of ethanolaminetriacetic acid, ethylenediaminetriacetic acid, and ethylenediaminetetraacetic acid as side chains. Side chains are tethered varying distances (n) from the Cα-carbon to allow metal binding events to occur at distinct distances from the peptide backbone. These residues are designed to allow the facile installation of metal chelates along a peptide backbone.     

Small molecules as inhibitors of cyclin-dependent kinases

Cell division (mitosis) is one of the basic requirements for multicellular oranisms. The capability of a cell to replicate enables a complex assembly to be created. Faulty regulation of the control mechanism in the cell cycle leads to an excessive cell proliferation and is the cause of cancer. The key position of the cyclin-dependent kinases (CDKs) and their direct partners, as well as the fact that the majority of malign illnesses show defects in at least one of these key players of the cell cycle, is of great interest for the development of low-molecular-weight CDK inhibitors. In this Review an overview of the different structural classes of ATP-competitive inhibitors of CDKs are given, whose devlopment was aimed at battling cancer. The Review shows how far the development of selective CDK inhibitors has progressed and to what extent the expectations for such drugs have so far been fulfilled.