Design considerations and an example of application of an in-house made TG-MS interface

The design, the abilities and a characteristic application of an in-house made interface for combining thermogravimetry (TG) with mass spectrometry (MS) are presented. The TG-MS interface consists mainly of three co-axial tubes. The position of the intermediate tube was determined after calculation of the temperature profile at the TG furnace exit tube. The inner tube position was determined taking into consideration its protection against condensation of heavy molecules and the time delay for the transfer of the evolved gases. This interface allows either continuous sampling and transferring of the evolved gases from the TG to the MS or repetitive introduction of short sampling pulses of TG evolved gases to MS. The interface is capable of coupling various commercial instruments. In the present work two configurations of this interface are demonstrated. Finally an example of application of this interface on forest fuel pyrolysis is presented. This revised version was published online in July 2006 with corrections to the Cover Date.     

纳米羟基磷灰石制备及其对溶液中苯酚吸附的优化设计

采用化学沉淀法制备得到纳米羟基磷灰石(n-HAp)粉体,研究了n-HAp粉体对水溶液中苯酚的吸附性能,并初步探讨了其在粉体上的吸附机理,在低浓度(5~30mg/L)时的吸附符合Freundlich等温吸附模型。实验结果表明,n-HAp粉体对苯酚具有较好的吸附效果,2h可基本达到吸附平衡。利用正交设计实验探讨了粉体煅烧温度、吸附温度、吸附时间、溶液pH等因素对吸附效果的影响。正交实验结果统计分析表明,各种因素对吸附的影响程度依次为:溶液pH>煅烧温度>振荡温度>振荡时间。pH对吸附性能的影响最明显,强酸和强碱环境能有效提高n-HAp对苯酚的吸附量。     

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.     

Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors

A method is proposed for the estimation of absolute binding free energy of interaction between proteins and ligands. Conformational sampling of the protein-ligand complex is performed by molecular dynamics (MD) in vacuo and the solvent effect is calculated a posteriori by solving the Poisson or the Poisson-Boltzmann equation for selected frames of the trajectory. The binding free energy is written as a linear combination of the buried surface upon complexation, SASbur, the electrostatic interaction energy between the ligand and the protein, Eelec, and the difference of the solvation free energies of the complex and the isolated ligand and protein, deltaGsolv. The method uses the buried surface upon complexation to account for the non-polar contribution to the binding free energy because it is less sensitive to the details of the structure than the van der Waals interaction energy. The parameters of the method are developed for a training set of 16 HIV-1 protease-inhibitor complexes of known 3D structure. A correlation coefficient of 0.91 was obtained with an unsigned mean error of 0.8 kcal/mol. When applied to a set of 25 HIV-1 protease-inhibitor complexes of unknown 3D structures, the method provides a satisfactory correlation between the calculated binding free energy and the experimental pIC5o without reparametrization.     

部分析因设计法优化分散聚合制备单分散种子微球

采用分散聚合法,以正丁醇为分散介质、苯乙烯为单体、聚乙烯吡咯烷酮(PVP)为分散剂、偶氮二异丁腈(AIBN)为引发剂,制备单分散聚苯乙烯微球作为色谱填料的种子。实验以微球的平均粒径为主要考察指标,以GSD为次要考察指标,通过部分析因设计,获得了粒径为10μm的单分散(GSD=1.06)微球。     

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