Miracle-dz/UniFAR-FTUs huggingface dataset:
Palladium(II)- und Platin(II)-Komplexe mit dem Antimalariamittel Mefloquin als Liganden

Das Koordinationsverhalten des Antimalaria-Mittels Mefloquin (L) wird untersucht. Die Reaktionen der chloroverbruckten Komplexe [(Allyl)Pd(μ-Cl)2Pd(Allyl)] und [(R3P)(Cl)M(μ-Cl)2M(Cl)(PR3)] (M = Pd, Pt) mit racemischem Mefloquin fuhrt zu den Verbindungen [(Allyl)-(Cl)Pd(L)] (1), [Cl2(Et3P)Pt(L)] (2) und [Cl2(Et3P)Pd(L)] (3) mit der Koordination des Piperidin-N-Atoms des Mefloquins. In Gegenwart von NaOMe werden die N,O-Chelat-Komplexe [Cl(Et3P)Pt(L–H+)] (4) und [Cl(R3P)Pd(L–H+)] (5, 6, R = Et, nBu) erhalten. Die Abschirmung des Piperidin-N-Atoms des Mefloquins durch Protonierung erlaubt die Synthese der Komplexe [Cl2(Et3P)Pt(L + H+)] (7), in denen Mefloquin uber das Chinolin-N-Atom koordiniert ist. Die Strukturen von 2, 3 und 4 werden durch Rontgen-Beugungsmethoden ermittelt. Im Kristall von 4 werden Paare von Enantiomeren gefunden, die uber zwei Wasserstoffbrucken zwischen der Amin-Gruppe und dem Chloroliganden miteinander verbunden sind. Metal Complexes of Biologically Important Ligands. CXXVI. Palladium(II) and Platinum(II) Complexes with the Antimalarial Drug Mefloquine as Ligand The coordination sites of the antimalarial drug mefloquine (L) were studied. Reactions of the chloro bridged complexes (allyl)Pd(μ-Cl)2Pd(allyl) and (R3P)(Cl)M(μ-Cl)2M(Cl)(PR3) (M = Pd, Pt) with racemic mefloquine give the compounds (allyl)(Cl)Pd(L) (1), Cl2(Et3P)Pt(L) (2) and Cl2(Et3P)Pd(L) (3) with coordination of the piperidine N atom of mefloquine. In the presence of NaOMe the N,O-chelate complexes Cl(Et3P)Pt(L–H+) (4) and Cl(R3P)Pd(L–H+) (5, 6, R = Et, nBu) were obtained. Protection of the piperidine N atom of mefloquine by protonation allows the synthesis of the complexes Cl2(Et3P)Pt(L + H+) (7) in which mefloquine is coordinated via the quinoline N atom. The structures of 2, 3 and 4 were determined by X-ray diffraction analysis. In the crystal of 4 pairs of enantiomers are found which are linked by two hydrogen bridges between the amine group and the chloro ligand.
Inorganic lyotropic liquid crystals

A detailed review of inorganic lyotropic liquid crystals (water or water–organic dispersions of certain non-organic substances) is presented. The history of the discovery of these mesophases is described and their classification is considered. The structure and properties of all liquid crystals of this class known to date are analysed in detail.
Gas Transport of Volatile Organic Compounds in Unsaturated Soils

Knowledge of the gas transport of volatile organic compounds (VOCs) through unsaturated soils is important for understanding the fate of these contaminants. However, studies have not been performed for examining the retardation of VOCs, based on quantitative analyses of processes contributing to retardation as the function of water content during gas flow through unsaturated soils. No investigations have evaluated whether different factors that contribute to VOC retardation during gas transport have an additive effect, such that the sum of different effects can be used to predict overall transport velocity. A series of gas transport experiments was conducted in a soil column over a range of water contents, using a soil with low organic carbon content (approximately 0.1%), and tetrachloroethene (PCE) and 1,1,1-trichloroethane (TCA) as representative VOCs. Three phase-partitioning processes (partitioning into soil water, adsorption at the soil particles, adsorption at the air-water interface) were evaluated independently. The sum of retardation effects from these processes was then compared with the observed VOC retardation factors. Measured retardation factors for PCE and TCA were in good agreement with those predicted over the range of water contents (0.02-0.24) examined in this study, supporting the additive nature of different phase-partitioning processes for the gas transport of VOCs in soils. Also, the relative contribution of each phase-partitioning process to the total retardation of VOCs during gas transport was a strong function of water content.
Physical Property of New Liquid Crystal Materials and Mixture Design for Active Matrix LCD

Abstract We studied the physical properties of three series of new fluorinated liquid crystal components and prepared some mixtures by using these components. Decahydronaphthalenes have low Δn with relatively high T NI. Naphthalenes and Tetrahydronaphthalenes have large Δϵ and variety range of Δn (0.08–0.21). Moreover, we have revealed that the fluoro- substituent at C-1 position for the naphthalene and the tetrahydronaphthalene ring has effects to increase T NI and to reduce γ1 with good solubility. Then, we have designed some LC mixtures for AM-LCD having good performance with 4V-driving, quick response, high birefringence, low birefringence, wide temperature range and low driving voltage.
Synthesis and the Surface Resistivity of Carbon Black Pigment on Black Silicone Thermal Control Coating

Thermal control has become more and more important in the development of the spacecraft technology. The thermal control coatings are exposed to electrostatic charges that develop on the external surface of the spacecraft. In this research, the synthesis, the surface resistivity, and the influence of the type, percent of the pigments, and adhesive properties on the coating were studied. The weight fraction of the pigment in coatings fabricated by carbon black with a sponge-like structure are lower compared to coatings fabricated by carbon black with a nonporous structure also, the surface resistance decreased with increasing pigment contents.
Simulation of electron spectra for surface analysis (SESSA): a novel software tool for quantitative Auger‐electron spectroscopy and X‐ray photoelectron spectroscopy

A description of a new NIST database for quantitative Auger‐electron and X‐ray photoelectron spectroscopy (AES/XPS) is given: Simulation of Electron Spectra for Surface Analysis (SESSA). This database contains extensive sets of data for the physical quantities relevant to AES and XPS. The internal databases are linked to a user interface via a small expert system that allows a user to automatically retrieve data needed for a specific practical application. SESSA can simulate AES and XPS spectra for a multilayered thin‐film sample for measurement conditions specified by the user. Experimental information needed by SESSA is entered via an interface that matches the settings of AES/XPS instrumentation. The structure of SESSA is described together with information on special features, unique capabilities, and sources of the physical data. Examples of practical applications of SESSA for angle‐resolved XPS on Al and Si samples, determination of the depth distribution function in XPS, and the use of empirical peak shapes for spectrum simulation are given. These and other applications are contained in SESSA in the form of tutorial files with command‐language statements that can be loaded into SESSA and modified as necessary for similar simulations. Copyright © 2005 John Wiley & Sons, Ltd.
Future changes in the Baltic Sea acid–base (pH) and oxygen balances

ABSTRACT Possible future changes in Baltic Sea acid–base (pH) and oxygen balances were studied using a catchment–sea coupled model system and numerical experiments based on meteorological and hydrological forcing datasets and scenarios. By using objective statistical methods, climate runs for present climate conditions were examined and evaluated using Baltic Sea modelling. The results indicate that increased nutrient loads will not inhibit future Baltic Sea acidification; instead, the seasonal pH cycle will be amplified by increased biological production and mineralization. All examined scenarios indicate future acidification of the whole Baltic Sea that is insensitive to the chosen global climate model. The main factor controlling the direction and magnitude of future pH changes is atmospheric CO2 concentration (i.e. emissions). Climate change and land-derived changes (e.g. nutrient loads) affect acidification mainly by altering the seasonal cycle and deep-water conditions. Apart from decreasing pH, we also project a decreased saturation state of calcium carbonate, decreased respiration index and increasing hypoxic area – all factors that will threaten the marine ecosystem. We demonstrate that substantial reductions in fossil-fuel burning are needed to minimise the coming pH decrease and that substantial reductions in nutrient loads are needed to reduce the coming increase in hypoxic and anoxic waters.
Bioconjugation of gold nanoparticles with DNA for in situ hybridization

Abstract This paper examines the in situ hybridization (ISH) coupled with nanoparticle bioconjugates in order to address the disadvantages of using fluorescently labeled probes for ISH, as well as to access the permeability of nanoparticles across bacterial cell walls. Accordingly, relatively high hybridization temperatures are used, resulting in nanogold precipitation and leaving dark precipitated granules under the microscope. In particular, high dense black dots, representing nanogold particles sized 5–10 nm, are easily observable. Plasma membranes and cell walls measuring approximately 25 nm in thickness can also be observed within the cell. This paper specifically proves the binding of very small size (1 nm) nanogold particles exploiting streptavidin-biotin noncovalent systems. Accordingly, functionalized DNA gold nanoparticle surfaces are free to diffuse across bacterial membranes, hybridizing freely with 16s and 23s rRNA ribosomal targeted DNA. This ISH coupled with nanoparticle bioconjugates repre.
Magnetic and Mössbauer Study of the Novel FeIn2S2Se2 Layered Compound

The magnetic properties of the new polymorphic FeIn2S2Se2 compound are presented. The system crystallizes in the aFeGa2S4 structure at low temperatures, and undergoes a transition to a MgAl2S4-type structure at T48501C. For this high-temperature phase, low-field magnetization data show a peak at T1=12.5(5) K, below which magnetic irreversibility is observed. High-temperature susceptibility fits indicate the presence of antiferromagnetic interactions with a high degree of frustration. The effective magnetic moment leff=4.54(3) lB agrees with the expected 3d 6 (S=2) configuration for Fe 2+ .
Application of hydrodynamic chromatography-ICP-MS to investigate the fate of silver nanoparticles in activated sludge

Detection and characterisation are two of the major challenges in understanding the fate, behaviour and occurrence of engineered nanoparticles (ENPs) in the natural environment. In a previous paper we described the development of hydrodynamic chromatography coupled to plasma mass spectrometry (HDC-ICP-MS) for detecting and characterising ENPs in aqueous matrices. This paper describes the applicability of the approach, to study the behaviour of silver nanoparticles in a much more complex and relevant environmental system i.e. sewage sludge supernatant. Batch sorption studies were performed at a range of nanosilver concentrations. Following completion, the sludge supernatant was characterised by ICP-MS, HDC-ICP-MS and transmission electron microscopy (TEM). It was found that, after a contact time of 6 h, most of the silver had partitioned to the sewage sludge (>90%). However, of the silver remaining in the supernatant, some of this was in the nanoparticle form, implying that closer consideration should be given to the longer-term impact of the release of silver ENPs into aquatic ecosystems. These preliminary data clearly show the utility of HDC-ICP-MS for studying the occurrence and behaviour of ENPs in complex natural environments.
Quality of Percolate Water After Treatment of a Municipal Wastewater Effluent by a Crop Irrigation System

Crop management effects on the renovation of municipal wastewater effluent were studied in a 6-year field experiment. A randomized split-plot block design was used, with corn (Zea mays L.) and forage grasses (reed canarygrass, Phalaris arundinacea L.) as crops and effluent application rates of none, ∼0.05, and ∼0.10 m week⁻¹. Nitrogen, phosphorus, potassium, sodium, and chloride were measured in percolating soil water during 5 years under corn and 3 years under forage grasses to assess the quality of renovated wastewater. Nitrogen concentrations were generally below 10 mg L⁻¹, with total applications ranging between 200 and 970 kg N ha⁻¹ year⁻¹. Nitrogen concentrations also were consistently lower under effluent treatments as compared with fertilized controls and lower under forage crops than under corn. Nitrogen levels increased significantly with increased application rates, especially under corn crops and only occasionally exceeded 10 mg L⁻¹ during early and late season when applications surpassed crop uptake demands. Low P concentrations (< 0.05 mg L⁻¹) in percolate water verified nearly complete removal by the soilcrop system except during the final 2 years under corn when concentrations increased about fivefold to 0.7 mg L⁻¹. Potassium levels suggested a continuing removal from the effluent. Sodium and chloride concentrations began at low levels and increased during the first 1 to 2 years of irrigation until they approached the concentrations of the effluent. These results indicate that high N demand crops such as forage grasses have the potential for better renovation of effluent than corn at high application rates, but at lower rates corn will renovate effluent to acceptable N concentrations.
CHIRAL LINEAR ASSEMBLY OF AMINO ACID BRIDGED DIMERIC PORPHYRIN HOSTS

Chiral linear zinc porphyrin arrays are constructed from amino acid bridged zinc porphyrin dimers and ethylenediamine via self-assembly in CHCl 3 ; the induced CD sign and shape of the array are different from that of the porphyrin subunit.
Nonprofit Business Activity and the Unrelated Business Income Tax

American nonprofit organizations are generally exempt from federal income tax, with the exception that profits earned from activities that are subject to the Unrelated Business Income Tax (UBIT). The UBIT is intended to prevent nonprofits and taxable for-profit firms, and also to prevent erosion of the federal tax base through tax-motivated transactions between taxable and tax-exempt entities. The evidence indicates that American nonprofit organizations engage in very little unrelated business activity, paying aggregate UBIT of less than $200 million annually. Large nonprofit organizations, and those with pressing financial needs due to high program-related expenses and low receipts of contributions and government grants, are the most likely to have unrelated business income. The same organizational characteristics are not associated with earning income from inventory sales that are nonprofits incur important organizational costs in undertaking unrelated business activity, since unrelated business income is concentrated among organizations facing the strongest financial pressures. This, in turn, carries implications for the efficiency of the UBIT as a source of tax revenue and for the need to tax the business income of nonprofit organizations in order to prevent
Combinatorial Investigations of the Si-Al-Mn System for Li-Ion Battery Applications

Combinatorial sputtering methods were used to produce thin films of amorphous Si-Al-Mn whose composition varied in a linear and orthogonal manner. Electrochemical investigations were performed on over 200 compositions of Si-Al-Mn with either standard coin-type test cell hardware or a 64-channel combinatorial electrochemical cell described previously. Si 0.38 Al 0.52 Mn 0.1 was determined to be the optimum composition within the range of Si-Al-Mn that can be melt-spun amorphously. Li-ion rechargeable battery negative electrodes based on this composition could lead to commercial cells with 40% more charge storage capacity and good cycling performance.
Chain-length-dependent termination rate processes in free-radical polymerizations. 2. Modeling methodology and application to methyl methacrylate emulsion polymerizations

Results are presented from modeling of extensive methyl methacrylate seeded emulsion polymerization data. Both chemically initiated and γ radiolysis initiated experiments were modeled; in the latter type of experiments the system is removed from the γ-source, thereby providing kinetic data which are particularly sensitive to termination processes. While the data cannot be fitted consistently and meaningfully with conventional termination models, all are fitted in a unified way using the description of Russell et al. (Macromolecules 1992, 25, 2459). Fitting completely without adjustable parameters gives quite acceptable agreement with these sensitive experimental data, and exact accord is obtained with minor, and physically reasonable, parameter changes. The model description is applicable to free-radical polymerizations at intermediate and high conversion (i.e., above c**). Its main feature is that it takes full account of the dependence of termination rate coefficients on radical chain length, while still requiring only modest computational resources. The most important model parameters are therefore experimental diffusion coefficients for monomer as a function of weight fraction polymer, and exponents for the scaling of oligomeric and polymeric diffusion coefficients with degree of polymerization. For emulsion systems, desorption (exit) kinetics are included, and the theory of Maxwell et al. (Macromolecules 1991, 24, 1629) for the rate of chemical initiation is found to be accurate. The modeling indicates that the predominant mode of termination above c** and prior to the glass transition involves a short free radical, usually one formed by transfer, and a long entangled macroradical; above the glass transition, this dominant model involves two long entangled macroradicals encountering as a result of propagation ("reaction diffusion"). The origin of the Trommsdorff effect is the slowing with conversion of the termination rates of shorter chains, this being brought about by the increase with conversion of viscosity and of tendency to become entangled.
Voltammetric Determination of Methylparaban in Cosmetics Using a Multi-Wall Carbon Nanotubes/Nafion Composite Modified Glassy Carbon Electrode

A novel voltammetric sensor using multi-wall carbon nanotubes (MWNTs) coupled with Nafion modified glassy carbon electrode (GCE) was developed for the detection of methylparaben (MP). The sensor exhibited good electrocatalytic activity toward the oxidation of MP in the phosphate buffer solution (PBS, pH 6.5). It displayed good sensitivity, repeatability, reproducibility, and long-term stability. Under the optimized conditions, the anodic peak current was linear with the concentration of MP in the range of 3 × 10−6 mol L−1 to 1 × 10−4 mol L−1. The detection limit was 1 × 10−6 mol L−1. The proposed method was successfully applied to determine MP in cosmetics with satisfactory results.
Selective Templated Growth of Polypyrrole Strands on Lipid Tubule Edges

The synthesis of polymers (particularly conducting polymers) in confined areas and volumes is of great interest as a strategy in microstructure and nanostructure fabrication. Our interest is oriented toward the formation of new morphologies created by preferential surface templating. In this report, we describe the polymerization of pyrrole (py) in the presence of diacetylenic phospholipid tubules. These tubules, much studied by Schnur, Yager, and co-workers,1 are ∼500 nm wide and several micrometers long. Ppy growth is templated specifically on the edges/seams of the tubule and not on its walls. An unusual long strand morphology (10−100 nm wide and micrometers long) results. Attempts to alter the balance between template (i.e., edged-localized) polymerization and solution polymerization reveals that the propensity for template polymerization is overwhelmingly large. The properties of the Ppy thus obtained, and possible templating mechanisms are discussed.
Evaluation of hydroxyl terminated polybutadiene-isophorone diisocyanate gel formation during crosslinking process

Crosslinking reaction of hydroxyl-terminated polybutadiene (HTPB)/isophorone di-isocyanate (IPDI) was monitored by infrared spectroscopy, dynamic mechanical analysis (DMA), swelling measurements, and by relaxation time (T2) measurements obtained by low-field NMR technique. Chemical reaction monitored by FTIR shows that urethane bonds were predominantly formed throughout the whole reaction period while DMA and swelling became only effective once the three-dimensional network was formed. NMR results allow differentiating between relaxation-processes associated with different fractions of the reactants in the mixture prior to the network formation. The most important finding in this study is that two of the relaxation processes were found to decline whereas a new fraction with a short relaxation time which emerged specifically at an early stage of reaction and progressed along with advancement of the reaction. All results pointed out to a change in the mixture behavior around 30 h of crosslinking reaction at 60°C, reflecting an important restriction in molecules diffusion and mobilities which were attributed to the gel point formation. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013
Photo-degradation of Methyl Orange by Polysaccharides/LaFe0.8Cu0.2O3 Composite Films

The objective of this work was to prepare a series of composite films (polysaccharides with LaFe0.8Cu0.2O3) for the degradation of methyl orange under ultraviolet irradiation. LaFe0.8Cu0. 2O3 was prepared by a sol-gel method, and the composite films were obtained by cross-linking reactions between polysaccharides (xylan and chitosan) and LaFe0.8Cu0. 2O3. Physical and chemical properties of the composite films were investigated by XRD, FTIR, SEM, and BET. Moreover, the influence of the weight ratio of polysaccharide to LaFe0.8Cu0. 2O3 on the methyl orange degradation reaction was also studied. Results showed that 67% of the degradation efficiency was achieved within 480 min using chitosan/LaFe0.8Cu0. 2O3 (2:1) as photocatalysts, while 58% was for xylan/LaFe0.8Cu0. 2O3 (1:1). The difference was due to the variety in the structure of chitosan and xylan.
The Effect of System Parameters on the Pre‐Transition Swelling of Charged Hydrogels

Abstract Although studies of charged hydrogel swelling focus on the swelling transition, hydrogels display pre‐transition swelling which may affect their performance in applications such as sensors. In this paper we investigate the effect of system parameters on the pre‐transition swelling of charged poly methacrylic acid (PMAA) hydrogels. We find that the pre‐transition swelling can be quite significant in magnitude (in our case ∼40% of the maximal swelling). Increasing the sub‐chain molecular weight increases swelling in the pre‐transition region only in the case where no salt is added; Contrary to expectation, in moderate ionic strength solutions the degree of swelling of longer chains is lower than that of shorter sub‐chains. Also contrary to expectation, in the case of longer sub‐chains the addition of salt decreases the gel volume in the pre‐transition region, thereby indicating that in this system a significant number of charges are dissociated. These trends can be understood by accounting for the combined effect of pH and the ionic strength on the degree of charge dissociation.