Synthesis and Characterization of Pure Phase Zn(II) and Cd(II) Oxide Nanoparticles via Thermal Decomposition of Four New Zn(II) and Cd(II) Coordination Polymers

Four new Zn(II) and Cd(II) coordination polymers, [Zn(2-AMP)₂(N₃)₂]_n (1), [Zn(2-AMP)₂(SCN)₂]_n (2), [Cd(2-AMP)(N₃)₂]_n (3) and [Cd(2-AMP)₂(SCN)₂]_n (4) {2-AMP: 2-Aminomethylpyridine}, have been synthesized and characterized by single crystal X-ray diffraction, IR spectroscopy and elemental analyses. The Zinc(II) oxide and Cadmium(II) oxide nano-particles have been synthesized from thermolysis of 1–4 at 600 °C under air atmosphere for 4 h. The ZnO and CdO nanoparticles were characterized by X-ray diffraction and scanning electron microscopy (SEM). SEM images show the average size of produced ZnO and CdO nanoparticles are 60–70 nm in all compounds.     

Measurement of fat content of food with single-sided NMR

Fat content is one of the important parameters of quality control in many food products. Several techniques are used to determine the amount of fat in a given product. In this work, the applicability of a portable dedicated nuclear magnetic resonance (NMR) analyzer to measure the fat content in a packaged product without destruction of the material was examined. Two different low-field NMR methods, namely, a ratio method and a relaxation time method, were applied and discussed. The processed NMR signal was linearly correlated with the fat content obtained by reference methods. The linear correlation allowed the application of single-sided NMR for fat measurements. In memoriam     

Tetraacylgermanes as highly efficient photoinitiators for visible light cured dimethacrylate resins and dental composites

Tetrabenzoylgermane 1 and various substituted tetrabenzoylgermanes 2 – 7 were investigated as visible light (VL) photoinitiators (PIs) for dental dimethacrylate resins and dimethacrylate‐based composites. The tetrabenzoylgermanes 1 – 7 show a very strong VL absorption between 400 and 450 nm. Substituents on the benzoyl chromophore strongly influence their properties such as melting point, solubility, absorption behavior, or PI reactivity. A good photobleaching behavior and a very high reactivity as VL PI was found in photo‐differential scanning calorimeter experiments for selected tetrabenzoylgermanes. Composite pastes containing only ～0.1 wt % of Ge‐PI exhibited a sufficient photocuring due to the high PI‐reactivity of the tetraacylgermanes. Among the investigated germane PIs, tetrakis(2‐methylbenzoyl)germane 2 shows the best performance as VL PI for restorative composites and enables the composites to be photocured using an LED with an emission maximum of 500 nm. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 46115.     

DEM‐CFD modeling of particle systems with long‐range electrostatic interactions

To investigate dynamic behaviors of monocharged particle systems, a direct truncation (DT) method and a hybrid particle‐cell (HPC) method are implemented into the discrete element method coupled with computational fluid dynamics (DEM‐CFD) with defined cutoff distances. The DT method only considers electrostatic interactions between particles within the cutoff distance while the HPC method computes electrostatic interactions in the entire computational domain. The deposition process of monocharged particles in a container in air was simulated using the developed DEM‐CFD. It was found that using the DT method, the macrostructure, evolution of granular temperature, and radial distribution function of the particle system were sensitive to the specified cutoff distance. In contrast, using the HPC method, these results were independent of the specified cutoff distance, as expected. This implies that, although electrostatic interactions between particles with large separation distances are weak, they should be considered in DEM‐CFD for accurate modeling of charged particle systems. © 2015 The Authors AIChE Journal published by Wiley Periodicals, Inc. on behalf of American Institute of Chemical Engineers AIChE J, 61: 1792–1803, 2015     

A Peroxygenase from Chaetomium globosum Catalyzes the Selective Oxygenation of Testosterone

Unspecific peroxygenases (UPO, EC 1.11.2.1) secreted by fungi open an efficient way to selectively oxyfunctionalize diverse organic substrates, including less‐activated hydrocarbons, by transferring peroxide‐borne oxygen. We investigated a cell‐free approach to incorporate epoxy and hydroxyl functionalities directly into the bulky molecule testosterone by a novel unspecific peroxygenase (UPO) that is produced by the ascomycetous fungus Chaetomium globosum in a complex medium rich in carbon and nitrogen. Purification by fast protein liquid chromatography revealed two enzyme fractions with the same molecular mass (36 kDa) and with specific activity of 4.4 to 12 U mg^?1. Although the well‐known UPOs of Agrocybe aegerita (AaeUPO) and Marasmius rotula (MroUPO) failed to convert testosterone in a comparative study, the UPO of C. globosum (CglUPO) accepted testosterone as substrate and converted it with total turnover number (TTN) of up to 7000 into two oxygenated products: the 4,5‐epoxide of testosterone in β‐configuration and 16α‐hydroxytestosterone. The reaction performed on a 100 mg scale resulted in the formation of about 90 % of the epoxide and 10 % of the hydroxylation product, both of which could be isolated with purities above 96 %. Thus, CglUPO is a promising biocatalyst for the oxyfunctionalization of bulky steroids and it will be a useful tool for the synthesis of pharmaceutically relevant steroidal molecules.     

Method for Characterization of Solvents for Physical Absorption Processes

A method for solvent screening and searching for additives in the field of physical absorption processes is presented. A model based on the concept of virtual components and on the concept of a simplified abstract flow sheet is created. An estimation procedure for thermodynamically consistent property sets for the virtual component is developed. The model is implemented into MATLAB®. Its application is demonstrated in two studies including a study for a solvent additive. Potential candidates can be characterized and ranges for properties of the solvent or additive are found by means of the model. Conclusions obtained from the model support the screening process by a reduction of the number of further investigated components.     

Field intercomparison of the gas/particle partitioning of oxygenated organics during the Southern Oxidant and Aerosol Study (SOAS) in 2013

We present results of the first intercomparison of real-time instruments for gas/particle partitioning of organic species. Four recently-developed instruments that directly measure gas/particle partitioning in near-real time were deployed in Centreville, Alabama during the Southern Oxidant Aerosol Study (SOAS) in 2013. Two instruments were filter inlet for gases and aerosols high-resolution chemical ionization mass spectrometers (FIGAERO-HRToF-CIMS) with acetate (A-CIMS) and iodide (I-CIMS) ionization sources, respectively; the third was a semi-volatile thermal desorption aerosol GC-MS (SV-TAG); and the fourth was a high-resolution thermal desorption proton-transfer reaction mass spectrometer (HR-TD-PTRMS). Signals from these instruments corresponding to several organic acids were chosen for comparison. The campaign average partitioning fractions show good correlation. A similar level of agreement with partitioning theory is observed. Thus the intercomparison exercise shows promise for these new measurements, as well as some confidence on the measurement of low versus high particle-phase fractions. However, detailed comparison show several systematic differences that lie beyond estimated measurement errors. These differences may be due to at least eight different effects: (1) underestimation of uncertainties under low signal-to-noise; (2) inlet and/or instrument adsorption/desorption of gases; (3) differences in particle size ranges sampled; (4) differences in the methods used to quantify instrument backgrounds; (5) errors in high-resolution fitting of overlapping ion groups; (6) differences in the species included in each measurement due to different instrument sensitivities; and differences in (7) negative or (8) positive thermal decomposition (or ion fragmentation) artifacts. The available data are insufficient to conclusively identify the reasons, but evidence from these instruments and available data from an ion mobility spectrometer shows the particular importance of effects 6–8 in several cases. This comparison highlights the difficulty of this measurement and its interpretation in a complex ambient environment, and the need for further improvements in measurement methodologies, including isomer separation, and detailed study of the possible factors leading to the observed differences. Further intercomparisons under controlled laboratory and field conditions are strongly recommended.

Copyright © 2017 American Association for Aerosol Research     

Oxidative Folding of Peptides with Cystine‐Knot Architectures: Kinetic Studies and Optimization of Folding Conditions

Bioactive peptides often contain several disulfide bonds that provide the main contribution to conformational rigidity and structural, thermal, or biological stability. Among them, cystine‐knot peptides—commonly named “knottins”—make up a subclass with several thousand natural members. Hence, they are considered promising frameworks for peptide‐based pharmaceuticals. Although cystine‐knot peptides are available through chemical and recombinant synthetic routes, oxidative folding to afford the bioactive isomers still remains a crucial step. We therefore investigated the oxidative folding of ten protease‐inhibiting peptides from two knottin families, as well as that of an HIV entry inhibitor and of aprotinin, under two conventional sets of folding conditions and by a newly developed procedure. Kinetic studies identified folding conditions that resulted in correctly folded miniproteins with high rates of conversion even for highly hydrophobic and aggregation‐prone peptides in concentrated solutions.