Miracle-dz/UniFAR-FTUs huggingface dataset:
Passive Biomonitoring with Lichens as a Part of an Integrated Biological Measuring System for Monitoring Air Pollution in Switzerland

Abstract Passive Biomonitoring with the folious lichen Hypogymnia physodes (L.) Nyl. has been tested in Switzerland. Multielement analyses enable qualitative and quantitative conclusions about the composition and amount of important active pollutants. Many elements correlate well with the general air pollution indicator IAP18. Hypogymnia physodes possess good accumulation capacity for important air pollutants. The method has been calibrated for Pb and Cu with technical deposition measurements. The “Passive Biomonitoring” and “Calibrated Lichen Indication Method” compose together an “Integral Biological Testing System for Air Pollution in Switzerland”. This system enables detailed statements on total air pollution in general and on single pollutants as well.
Photocatalytic degradation of Amaranth and Brilliant Blue FCF dyes using in situ modified tungsten doped TiO2 hybrid nanoparticles

This study focuses on the process of photocatalytic degradation of popular dyes like Amaranth and Brilliant Blue, using reagent grade TiO2 and in situ modified tungsten doped TiO2 hybrid nanoparticles. One of the drawbacks of nanoparticles is their agglomeration and poor dispersion in the medium as well as their limited activity in the ultra violet region, which makes them less efficient. In order to overcome such drawbacks, for the first time, in situ surface modification and doping of TiO2 nanoparticles were carried out employing n-butylamine as surface modifier and tungsten oxide as dopant. Modification was conducted under mild hydrothermal conditions (T = 150 °C, P = autogenous). Nanoparticles obtained were characterized using Powder XRD, FTIR, DLS, Zeta potential, UV-Vis spectroscopy, and TEM. The characterization indicated the desired results with respect to morphology, particle size distribution and less agglomeration. The results of the process of photodegradation of Brilliant Blue FCF and Amaranth dyes showed a higher efficiency for in situ modified tungsten doped TiO2 hybrid nanoparticles than for reagent grade TiO2.
High Electroactivity of Polyaniline in Supercapacitors by Using a Hierarchically Porous Carbon Monolith as a Support

A high‐performance polyaniline electrode was prepared by potentiostatic deposition of aniline on a hierarchically porous carbon monolith (HPCM), which was carbonized from the mesophase pitch. A capacitance value as high as 2200 F g–1 (per weight of polyaniline) is obtained at a power density of 0.47 kW kg–1 and an energy density of 300 W h kg–1. This active material deposited on HPCM also has the advantageous of high stability. These properties can be essentially attributed to the backbone role of HPCM. The method also has the advantage of a topology that is favorable for kinetics at high power densities, thus, contributing to the increase of ionic conductivity and power density. There is also no need for a binder, which not only lowers the preparation costs but also offers advantages in terms of stability and performance.
On the basic trends of the upper atmosphere modeling: a review

An overview is presented on modeling alternatives. The work is devoted to provide a general orientation on the subject to novices and non-specialists in the field. The problem of upper atmosphere modeling is presented as well as the basic trends followed to solve the equations employed for this purpose. It is shown that according to these trends the methods can be classified as analytical-empirical, integral transform and numerical. The essentials of these three categories are discussed and commented upon. A brief account of their historical evolution is also included. It allows the reader to observe that, in spite of the present sophistication, the foundations on which the methods are grounded remain unchanged.
Content and Composition of Isoflavonoids in Mature or Immature Beans and Bean Sprouts Consumed in Japan

The content of 9 types of isoflavonoids (daidzein, glycitein, genistein, formononetin, biochanin A, coumestrol, daidzin, glycitin and genistin) in 34 domestic or imported raw beans including soybeans, 7 immature beans and 5 bean sprouts consumed in Japan were systematically analyzed. Each isoflavonoid was analyzed in total after acid hydrolysis to the aglycone, and intact individual isoflavonoids were also analyzed without hydrolysis. After the sample clean up, daidzein, glycitein, genistein, formononetin, biochanin A, daidzin, glycitin and genistin were determined by HPLC with a diode array detector and coumestrol was determined by spectrofluorimetry. The content and composition of isoflavonoids varied greatly between soybean sprouts, immature soybeans and mature beans of the same type but of different source. Isoflavonoid content was highest in mature soybeans. The composition of isoflavonoids differed in each growth stage of soybeans. In other beans, the largest content of isoflavonoids was found in mature chickpeas, but this value was less than 1/27 of the isoflavonoid content in mature soybeans. Thus, the contribution of beans other than soybeans to the daily intake of isoflavonoids in a Japanese diet is negligible.
Involvement, Satisfaction, Perceived Value, and Revisit Intention: A Case Study of a Food Festival

Festivals are one of the most frequently occurring events, happening at destinations across the world, with numbers increasing annually, making festivals the fastest growing segment of the tourism industry. Thus, research on the topic of festivals becomes crucial for their successful management. Through a quantitative approach, a survey was administered at a food festival in the southwest United States, and 419 usable surveys were collected over a three-day period. Two clusters emerged through the cluster analysis, each significantly different across involvement, satisfaction, perceived value, and intention to revisit. Differences were also visible in number of visits, expenditure at stores/vendors, and primary reason for visit. It is important for marketers of local festivals to consider psycho-graphic differences among guests and to develop unique marketing plans to target each of the resultant segments. Implications and recommendations for planners and organizers of future events are suggested.
Electricity generation from Taihu Lake cyanobacteria by sediment microbial fuel cells

BACKGROUND: Cyanobacteria are rich in carbohydrates and proteins as well as other nutrients. In recent years, its efficient treatment and utilization has become an important topic for debate. The feasibility of electricity generation from Taihu Lake cyanobacteria by sediment microbial fuel cell (SMFC) was investigated and its performance evaluated by comparing with glucose-fed and acetate-fed SMFCs. RESULTS: A SMFC using acidic fermentation broth of Taihu Lake cyanobacteria generated a maximum power density of 72 mW m−2 with COD removal of 76.2% and substrate degradation rate (SDR) 0.607 kgCOD m−3 d−1. A power density of 51 mW m−2 with COD removal of 72.0% and SDR of 0.573 kgCOD m−3 d−1 were obtained with an acetate-fed SMFC. The redox peaks in the voltammogram curves of the SMFC fed with acidic fermentation broth of Taihu Lake cyanobacteria suggested mediating compounds existed during its stable operation. The electron transfer was possibly carried out by cell-bound redox components or biofilm formation with electroactive bacteria on the anode surface. CONCLUSIONS: This paper describes a potential method to recover sustainable electricity from Taihu Lake cyanobacteria, and the acidic fermentation of pretreated cybanobacteria could significantly enhance the power output and COD removal. Copyright © 2012 Society of Chemical Industry
Biosynthetic Capacities of Actinomycetes. 1 Screening for Secondary Metabolites by HPLC and UV-Visible Absorbance Spectral Libraries

Abstract Culture filtrates, their extracts and mycelium extracts of actinomycetes strains are analyzed by HPLC and diode-array detection. Comparing retention times and UV-visible spectra with data from known antibiotics and other metabolites stored in natural substance class libraries in a data base permit an effective screening for new secondary metabolites.
A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

We present a density functional theory (DFT) hybrid quantum mechanical/molecular mechanical (QM-MM) implementation developed for simulations of reactions in complex environments. It is particularly suited to study enzyme active sites or solutes in condensed phases. The method combines a QM description of the solute with a MM treatment of the environment. The QM fragment is treated using DFT as implemented in the computationally efficient program SIESTA, while the environment is treated using the Wang et al. Amber force field parametrization. We applied our new QM-MM scheme to study the conversion of chorismate to prephenate by computing the reaction energy profile in vacuo, aqueous solution and in the active site of the B. subtilis chorismate mutase enzyme. We have performed calculations for two different choices of the QM subsystem in the enzyme simulations: including only the substrate moiety and the substrate plus the charged side chains glu78 and arg90, respectively. In both cases, our results are in.
Organotin biocides. Part 11. Triphenyltin benzoates: electronic versus steric control of structure

Twenty four triphenyltin derivatives of substituted benzoic acids have been synthesised. On the basis of i.r. , 119Sn n.m. r. , and Mossbauer spectroscopic data, structures have been assigned to these compounds as either tetrahedral monomers or trans-SnR3O2 polymers. The choice of structure in these systems is dictated by both steric and electronic effects, and for two compounds (2,6-dichloro- and 2-nitro-benzoates) evidence suggests that both structures occur. The factors which influence the preferred structure are discussed.
Kinetics and Mechanisms of Racemization: 5-Substituted Hydantoins (= Imidazolidine-2,4-diones) as Models of Chiral Drugs

A chiral center in a drug molecule increases the complexity of synthetic, metabolic, pharmacological, and clinical studies, an additional problem being a possible lack of configurational stability. Here, we report detailed kinetic and mechanistic studies on the deuteration and racemization of seven 5-monosubstituted hydantoins (= imidazolidine-2,4-diones) used as model compounds. Using H-1-NMR and chiral RP-HPLC, rates of reaction and thermodynamic parameters of activation were determined for the reactions of deuteration and racemization. Energies of deprotonation were obtained by molecular-orbital calculations performed at the AM1 level. Ir is demonstrated that the deuteration and racemization of 5-monosubstituted hydantoins follow general-base catalysis. The identical (within experimental errors) activation energies of deuteration and racemization indicate that the two reactions share a common reaction mechanism. The fact that the pseudo-first-order rate constants of deuteration are about half of those of racemization suggests that deuteration occurs with inversion of configuration. Very large differences in reaction rates were observed between the seven compounds, indicating the marked influence of substituents on chiral stability. These results, together with the small isotope effects observed, and the comparison between experimental activation energies and calculated energies of deprotonation, suggest a S(E)2 push-pull mechanism for the racemization of 5-monosubstituted hydantoins
Synthesis of Polyimides from 3,3'-dihydroxybenzidine and Conversion to Polybenzoxazoles

The polyimides containing the hydroxy group were synthesized from 3,3 '-dihydroxybenzidine (I) and previously prepared tetracarboxylic dianhydrides, 3,3''',4,4'''-p-quaterphenyltetracarboxylic dianhydride (IId), 3,3'''',4,4''''-p-quinquephenyltetracarboxylic dianhydride (IIe) and 3,3''''',4,4'''''-p-sexiphenyltetracarboxylic dianhydride (IIf), and the properties were compared with those of corresponding polyimides from commercially available dianhydrides. The polyimides were synthesized by the conventional two-step procedure of ring-opening polyaddition in N-methyl-2-pyrrolidinone (NMP) and subsequent thermal cyclic dehydration. All the polyimides were soluble in NMP on heating. The glass transition temperature (T g) of the polyimides ranged from 336—360°C, and were not dependent on the structure of tetracarboxylic dianhydride. The storage modulus of some polyimides did not decrease at high temperature. All the polyimides underwent thermal conversion to polybenzoxazoles upon heating to 500°C for 1 h under vacuum. The thermal conversion of the polyimides to polybenzoxazoles was confirmed by Fourier transform infrared spectrometry. The 10% weight loss temperature (T 10) of the polybenzoxazoles was 530—700°C in nitrogen, and the polybenzoxazoles were thermally stable. In particular, the T 10 values of the polybenzoxazoles from IId, IIe, and IIf were above 630°C.
The structure of acetyltriphenylsilane

Crystals of acetyltriphenylsilane, Ph3Si·COMe, are monoclinic, with a= 7·53, b= 28·7, c= 7·90 A, β= 96°50′, Z= 4, and space group P21/c. The structure was determined with Mo-Kα scintillation counter data from Patterson and electron-density maps and refined by least-squares methods, to R 0·10 for 1669 observed reflexions.The acetyl and three phenyl groups are arranged tetrahedrally around the silicon atom. The phenyl rings are oriented in a propeller fashion, the angle between the ring plane and the C(Ac)–Si–C(Ph) plane being about 60° for each of the rings. The mean aromatic C–C distance is 1·388A, and the mean C–H length is 1·04 A. Two distinct Si–C bond-lengths are found: Si–C(Ph), 1·864(σ 0·008), and Si–C(Ac) 1·926(σ 0·014)A. This is similar to the situation found for the Ge–C bonds in acetyltriphenylgermane, and the difference in Si–C bond-lengths can similarly be explained on the basis of electronegativity differences.The crystal structures of the silicon and germanium analogues, although not identical, have features in common. Both contain identical building units of two molecules related by a c glide plane, but the stacking of these units is different in the two crystals.
Artificial Streams for Environmental Effects Monitoring (EEM): Development and Application in Canada over the Past Decade

Development of artificial stream systems has been an on-going research effort in Canada over the past decade. At the National Water Research Institute (NWRI) of Environment Canada, artificial stream systems have been developed to assess the effects of point source effluents on aquatic biota. Initial applications (1990‐1994) focused on assessing the effects of pulp mill effluents on benthic invertebrate and algae communities in large western Canadian rivers. Artificial streams were then used to assess the effects of pulp mill effluents on fish in marine and estuarine environments in eastern Canada (1997‐1999). Most recently (2000‐2001) artificial stream systems have been developed as tools to evaluate the effects of mining effluents on fish and benthic invertebrates. In addition, multi-trophic level (algae + benthic invertebrate + fish) applications have been developed for cumulative effects bioassessment. Based upon this culmination of research and development, artificial stream systems have been incorporated into the federally legislated Environmental Effects Monitoring (EEM) program as an alternative to field surveys for assessment of pulp and paper and mining pollution. The Canadian experience in development of artificial stream systems should serve as a model to demonstrate how research tools can be incorporated into federally legislated monitoring programs.
The Influence of Vegetation in Riparian Filterstrips on Coliform Bacteria: II. Survival in Soils

Survival of total and fecal coliform bacteria was measured in the 0 to 5, 5 to 15, and 15 to 30 cm soil depths at 1, 3, 7, 14, and 90 to 120 d after swine (Sus scrofa) wastewater application to riparian filterstrips in southern Georgia during each season of the year. Vegetative treatments evaluated were: (i) 20 m grass-10 m forest, (ii) 10 m grass-20 m forest, and (iii) 10 m grass-20 m maidencane (Panicum hemitomon Schuh.). During winter, spring, and summer vegetation type in riparian filterstrips did not affect survival of total and fecal coliform bacteria. Total and fecal coliform bacterial numbers were usually higher in the top 0 to 5 cm of soil than in the 5 to 15 and 15 to 30 cm soil depths in all treatments. Total and fecal coliform numbers in the 0 to 5, 5 to 15, and 15 to 30 cm depths declined approximately 10-fold every 7 to 14 d after waste application in all seasons of the year. At 90 to 120 d after waste application, total and fecal coliform numbers in the three soil depths did not differ from riparian filterstrips that did not have animal waste applied. Total coliform bacteria in the O to 5, 5 to 15, and 15 to 30 cm soil depths correlated with temperature and moisture in a curvilinear relationship (r 2 = 0.80 , 0.77, and 0.64, respectively). Fecal coliform bacteria in 0 to 5, 6 to 15, and 16 to 30 cm of soil also correlated with temperature and moisture in a curvilinear relationship (r 2 = 0.56 , 0.53, and 0.53, respectively).
Electrocodeposition of Nickel Nanocomposites Using an Impinging Jet Electrode

The electrocodeposition of nickel alumina nanocomposites was investigated using an impinging jet electrode. The effects of jet flow rate, particle loading, and current density on the particle incorporation were studied. The amount of codeposited particles was determined using both electrogravimetric measurements and energy dispersive X-ray analysis. A maximum particle incorporation of about 5 wt % was found for a flow rate of 2.5 L min -1 and a current density of 10 A dm -2 . The microstructure of the coatings was investigated via X-ray diffraction. As a result of increasing current density and particle incorporation, a loss of (100) texture and a relative enhancement of the (111), (220), and (311) reflections appeared. The microhardness of the nickel films increased significantly with the inclusion of alumina nanoparticles.
The 1H NMR spectra of quinoline, quinoline N‐oxide, the quinolinium ion and of their monomethyl derivatives

1H chemical shifts of quinoline, quinoline N-oxide and the quinolinium ion were obtained by complete analysis of their NMR spectra and interpreted critically in an attempt to quantify the possible different effects acting on the shielding constant of protons in these systems. Semi-empirical SCF calculations of electron charge densities and ring current contributions were also performed. It was found that the same effects that act on the shielding of protons directly bonded to the heterocyclic system also act, in an attenuated form, on the proton chemical shift of methyl groups in monomethyl derivatives. Vicinal coupling constants were rationalised in terms of π-electron bond order and electro-negativity of neighbouring atoms.
Maximum permissible and negligible concentrations for some organic substances and pesticides

Abstract The aim of the paper is to provide interested parties the methods that were used for generic hazard assessment in The Netherlands, and the resulting so-called maximum permissible concentrations (MPCs) and the negligible concentrations (NCs) for approximately 150 organic substances and pesticides. The MPCs and NCs were derived for water, sediment, and soil. The concentration in the environment above which the risk of adverse effects was considered unacceptable to ecosystems is called the MPC. The MPCs take into account that the substances are distributed among the different environmental compartments, and are harmonized accordingly. The MPCs served as a basis for the Dutch government to set generic environmental quality standards (EQS) in The Netherlands (IWINS, 15 ). EQS in turn are used by the Dutch Government to assess the environmental quality and for other environmental policy purposes. Concentrations in the environment below which the occurrence of adverse effects is considered to be negligible are called NCs. Hazards must be reduced when the environmental concentration of a substance exceeds its MPC. In-between this limits reduction of hazards is preferable. The MPC is a scientifically derived hazard limit. The NC is simply defined as 1% of the MPC. In general, there is a great demand for ecotoxicological data that currently limits a more reliable estimate of many MPCs. For water, approximately half of the MPCs are derived on the basis of four or more NOECs (no observed effect concentrations). For the other half, MPCs are based on only a few chronic or acute tests. For soil and sediment, however, almost no ecotoxicological data are available, and MPCs for those compartments have, in many cases, been derived from MPCs in water applying the equilibrium partitioning method (EqP-method), resulting in MPCs with greater uncertainty. Some of the methods and underlying assumptions that have been used may need improvement. For example, the factor between MPC and NC, the statistical extrapolation method, the method that is used for secondary poisoning, the role of the background concentrations of ‘naturally’ occurring substances, and the bioavailability and the EqP-method. There is a great need for hazard limits, and the present compilation tries to provide those as well as identifying research gaps.
Asymptotic behavior of aerosol growth in the free molecule regime

Although the asymptotic behavior of aerosol growth by condensation/evaporation and by coalescence has been well established independently, no complete theory is available for such simultaneous processes. In this paper, through the use of a supercomputer, it is shown that asymptotic limit-size distributions exist for mass conserved systems when condensation/evaporation and coalescence occur simultaneously in the free molecule regime. Unlike the independent growth process either by condensation/evaporation or by coalescence, “crossover” or change from one dominating growth process to another growth process takes place continuously. It is also demonstrated that substantial savings in central processing unit time on a supercomputer can be achieved by restructuring the numerical algorithm and by vectorizing the inner DO loops.
A novel strategy to design latent ratiometric fluorescent pH probes based on self-assembled SNARF derivatives

In this study, we describe a rational design strategy to develop a latent ratiometric fluorescent pH probe from self-assembled seminaphthorhodafluor (SNARF) derivatives in aqueous conditions. Analysis of the characteristics of SNARF derivatives with protected phenolic groups allowed classification of the threshold between the assembled and monomeric states according to the Hansch–Fujita hydrophobic parameters for a substituent inserted as a SNARF-OH phenolic-protecting group. The esterase-activated latent ratiometric fluorescent pH probe SNARF-OBn(OAc) was characterized in the application of tuneable small-molecule aggregation and disaggregation. Before esterase treatment, SNARF-OBn(OAc) formed self-assembled clusters, emitting no fluorescence. The significant fluorescence was observed after esterase treatment because the self-assembled clusters of SNARF-OBn(OAc) diffuse as SNARF-OH monomers, demonstrating the intracellular application of SNARF-OBn(OAc) as a latent ratiometric fluorescent pH probe for floating cells. Furthermore, to directly visualize the state of self-assembled SNARF derivatives for investigating the mechanism of their cellular uptake, SNARF-Dan was rationally designed and applied for cellular imaging. Through the cellular application of SNARF-Dan, it was suggested that the self-assembled SNARF derivatives were introduced into the cell via macropinocytosis.