Miracle-dz/UniFAR-FTUs huggingface dataset:
Effects of hydrogen bonding on the Raman intensities of methanol, ethanol and water

The absolute Raman intensities of methanol, ethanol and water in the gas and liquid phases have been measured using 514.5 and 337.1 nm excitation. Large intensity changes were observed for the Raman lines of the OH stretching vibrations in changing from gas to liquid. The observed intensity changes are interpreted as due to the additional contribution of the charge transfer electronic excited state arising from hydrogen bond formation. The Raman intensities of methanol, ethanol and water in alkali halide solutions were also studied. The observed effects of halide ions on the intensities and their excitation wavelength dependences were found to be well correlated with the known charge transfer states resulting from electron transfer from the halide ion to the surrounding solvent molecules.
The mechanics of non-Euclidean plates

Non-Euclidean plates are plates (“stacks” of identical surfaces) whose two-dimensional intrinsic geometry is not Euclidean, i.e. cannot be realized in a flat configuration. They can be generated via different mechanisms, such as plastic deformation, natural growth or differential swelling. In recent years there has been a concurrent theoretical and experimental progress in describing and fabricating non-Euclidean plates (NEP). In particular, an effective plate theory was derived and experimental methods for a controlled fabrication of responsive NEP were developed. In this paper we review theoretical and experimental works that focus on shape selection in NEP and provide an overview of this new field. We made an effort to focus on the governing principles, rather than on details and to relate the main observations to known mechanical behavior of ordinary plates. We also point out to open questions in the field and to its applicative potential.
Synthesis of New 4-(tert-Octyl)phenol Derivatives and Their Anticancer Activity against Human Prostate and Lung Cancer Cell Lines

4-(tert-Octyl)phenol derivatives bearing the D-mannitol substructure (6a, 6b, 7) were prepared from Dmannitol and evaluated their anticancer activity against human lung (A549) and prostate (Lncap, Du145, PC3) cancer cell lines. Among derivatives tested, the bis(tert-octyl)phenoxy compound 7 exhibited strongest proliferation inhibitory activities against human cancer cell lines tested, especially high sensitivity to human Du145 prostate cancer cells (IC50 = 7.3 μM).
Simple brush painted Ag nanowire network on graphene sheets for flexible organic solar cells

The authors report on highly flexible and transparent Ag nanowire (NW) coated graphene hybrid electrodes for flexible organic solar cells (FOSCs). Brush painted Ag NW percolating network on the transparent graphene sheet led to an invisible Ag NW/graphene hybrid electrode with a sheet resistance of 15.25 Ω/sq. and a high optical transmittance of 77.4% as well as superior flexibility. In particular, similar bending radius of Ag NW/graphene hybrid electrode to graphene bilayer electrode during outer bending test demonstrated the superior mechanical flexibility of the Ag NW/graphene hybrid electrodes. FOSCs fabricated on Ag NW/graphene hybrid electrode showed higher power conversion efficiency (2.681%) than that (1.681%) of FOSC with graphene bilayer electrode due to lower sheet resistance and improved wettability for hole extracting layer. This indicates that brush painting of conductive Ag NW is a critical solution to solve the problem of high resistance and hydrophobic graphene electrode for use in FOSC.
Superconductivity and crystallinity of Ba2Y1Cu3O7−δ thin films prepared by pulsed laser deposition with substrate bias voltage

Substrate bias voltages were found to be significantly effective in preparing high‐quality laser‐deposited superconducting Ba2Y1Cu3O7−δ films at reduced substrate temperatures. The zero‐resistance temperature of the biased films, positive bias being more effective than negative, decreased very slightly when the substrate temperature was lowered, whereas that of the unbiased films decreased considerably. In addition, the surface morphology and c‐axis orientation have been improved by applying substrate bias voltages. Bias voltages within ±500 V hardly affect the composition of the resulting films so that stoichiometric films have been obtained from a stoichiometric target. A time‐resolved optical observation revealed that a short time emission, probably being oxygen plasma, occurred in a few μs after the laser pulse impingement. The improvement in crystallinity of the resulting films is attributed to this emission. The velocity of emissive species in the plume was determined to be 6×105 cm/s. Under positiv.
Experimental characterization and computational fluid dynamics simulation of gas distribution performance of liquid (re)distributors and collectors in packed columns

The usability of a state of the art computational fluid dynamics simulation package as a tool for analyzing the fluid-dynamic performance of internals encountered in packed distillation columns, such as initial gas distributors, liquid distributors and liquid collectors is demonstrated. A 1.4 m internal diameter column hydraulics simulator was used to provide detailed experimental evidence on the gas distribution pattern imposed by various types of column internals. The comparison of measured and predicted profiles for single-phase gas flow conditions indicates a strikingly good agreement.
Effect of Trace Electrolyte on Liquid Crystal Type of Cellulose Microcrystals

The rodlike microcrystal suspension prepared by sulfuric acid hydrolysis of bacterial cellulose was found to undergo spontaneous nematic phase separation after complete desalination. This phase separation was preceded by a birefringent glassy-like state for about 1 week. Addition of trace electrolyte (<1 mM NaCl) caused remarkable changes in phase separation behavior; i.e., the separation was complete in 2 days and the anisotropic phase became chiral nematic. This phenomenon can be explained by the change in the effective particle shape, from cylindrical to the twisted rod as a result of screening of surface charge.
Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH)x

When silvery films of the semiconducting polymer, trans‘polyacetylene’, (CH)x, are exposed to chlorine, bromine, or iodine vapour, uptake of halogen occurs, and the conductivity increases markedly (over seven orders of magnitude in the case of iodine) to give, depending on the extent of halogenation, silvery or silvery-black films, some of which have a remarkably high conductivity at room temperature.
Rough and Fine Tuning of Metal Work Function via Chemisorbed Self‐Assembled Monolayers

The sign of the monolayer-induced metal work function change is mainly determined by the relative polarizabilities of the head- and tail-groups of the molecules, while its magnitude can be finely tuned by adjusting the strength of depolarization in the SAM, which depends on the choice of length of the nonpolarizable spacer between the polar groups.
Molecular thin films: characterization, control, and collection of light

Deposition of submonolayer coverages of 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) onto NaCl(001) results in the bimodal growth of coexisting square and needle-shaped islands. The epitaxy of each island type was determined from molecular and atomic resolution non-contact atomic force microscopy (NCAFM) images. Post-deposition, the needle islands grow while the square islands disappear completely within days. This is characterized as a dewetting transition, the dynamics of which has been described and empirically fit to the monomolecular growth model, a model typically applied to biological growth. Methods of tailoring molecular thin film morphology and maturation rate were investigated. The island surface distribution, size, shape, and rate of dewetting of submonolayer coverages of PTCDI on alkali halides may be varied by changing growth conditions such as temperature and by templating the substrate with single atomic layer deep pits or depositing gold nanoclusters to modify island nucleation. This characterization is an important step in controlling the structure of thin organic films for devices that are sensitive to nanoscale film structure. Film morphology of organic photovoltaic materials can have a dramatic influence on device performance. Building upon previous morphological studies of tailoring molecular island size and nucleation site distribution, thin films of PTDCI (an electron donor) and copper (II) phthalocyanine (an electron acceptor) molecular islands were grown under ultra high vacuum conditions. Topography and surface contact potential were simultaneously mapped in a preliminary NCAFM and Kelvin probe force microscopy study investigating structure-function relationships in photovoltaic energy generation.
Fabrication of submicron suspended structures by laser and atomic force microscopy lithography on aluminum combined with reactive ion etching

We report a simple fabrication method for suspended submicron silicon and silicon oxide structures. The structures are defined by laser and atomic force microscopy (AFM) writing on a 7-nm-thick aluminum film. For laser writing the minimum obtained linewidth is 500 nm, whereas for AFM it is approximately 100 nm. During AFM writing, aluminum oxide is formed, whereas during laser writing, a compound containing aluminum and silicon is formed. For both processes the nonpatterned aluminum can be dissolved selectively in a wet chemical etch leaving the patterned areas as an etch mask. Alternatively, the aluminum oxide can be etched to form a positive etch mask. Aluminum and aluminum oxide are both excellent etch masks for reactive ion etching (RIE) of silicon and silicon oxide. Hence, by combinations of RIE processes, a variety of structures can be fabricated from the aluminum based masks. To illustrate the flexibility of this technique we demonstrate fabrication of submicron cantilevers and bridges defined in s.
Conducting polypyrrole particles dispersible in both aqueous and non-aqueous media

Dispersion polymerization of pyrrole in absolute alcohol or water–alcohol mixtures using poly(vinyl methyl ether)(PVME) dispersant and FeCl3 initiator–dopant yields conducting polypyrrole (PPy) particles which after isolation and purification can be redispersed in water as well as in many common organic solvents to give submicronic stable dispersions.
Discussion of the Simultaneous Nitrogen and Phosphorus Removal Mechanism

The phosphorus uptake rate characteristics have been investigated in different electron acceptor conditions (NO3-, O2, O2 and NO3- coexisting). The sludge was transferred from CAS, AO MBR, AOA MBR, A2O MBR or the A, B tank of MUCT-MBR systems. The results show that the phosphorus uptake rate (SPUR) have the same rule for the sludge in different electron acceptors, that is NSPUR (NO3- as the electron acceptor) <ASPUR (O2 as the electron acceptor) <TSPUR (both O2 and NO3- as the electron acceptors). There exists the aerobic denitrifying phosphorus removal process in mixed electron acceptor system. And this process shows a positive correlation with the ability of denitrifying phosphorus removal improved. The higher ability of denitrifying phosphorus uptake the sludge have, the faster nitrate consumption rate could be shown through the phosphorus uptake process under the condition of in O2 and NO3- coexisting. That is TSDNR（AO）<TSDNR（AOA）<TSDNR（A2O）. The relationship between the nitrate consumption rates is ASDNR (only O2 exist) <TSDNR (TP and O2 coexist) <NSDNR (only TP exist). The phosphorus removal mechanism might include three parts: the aerobic phosphorus uptake, the anoxic denitrifying phosphorus uptake and the aerobic denitrifying phosphorus uptake.
Optical and Electrical Properties of SnS: Ag Films as Solar Cell Absorbers

SnS and Ag films were deposited on glass substrates by vacuum thermal evaporation successively, then they were annealed in N2 ambience at a temperature of 300 oC for 2h. By controlling the Ag evaporation voltage to roughly alter content of Ag in SnS films, different Ag-doped SnS films were obtained. The microstructures, composition and properties of the films were characterized with X-ray diffraction ( XRD ), atomic force microscopy(AFM) and some other methods. With the increase of Ag evaporation voltage (VAg), there exist new phases of Ag8SnS6 and Ag2S, whose intensity of diffraction peaks increases with the increasing Ag-dopant, and the average roughness of the films varies from 18.7nm to 23.6nm, and grain size increases from 192nm to 348nm. With the increase of VAg, the evaluated direct band gap Eg of the films decreases from 2.28eV(undoped) to 2.05eV (VAg=70V), the carrier concentration value and Hall mobility of the films diminishes from 2.048×1014cm-3 and 25.96 cm2.v-2.s-1 to 1.035×1016 cm-3 and 5.66 cm2.v-2.s-1, respectively; while the resistivity of the films decreases sharply from 1174Ω. cm(undoped ) to 107Ω. cm (VAg=70V ). All the films are of p-type conductivity. The above results show that the semiconducting properties of the SnS films have been improved by silver-doping.
Design of Polymeric Micelle with Stable Radicals in the Core from Acetal-Poly(ethylene glycol)-b-poly( chloromethylstyrene)

Utilizing self-assembling core-shell type polymeric micelle technique, high-performance nanosphere possessing stable radicals in the core and reactive groups on the periphery was prepared. An anionic ring opening polymerization of ethylene oxide (EO) was carried out using potassium 3,3-diethoxypropanolate as an initiator, followed by the mesylation with methanesulfonyl chloride to obtain an acetal-poly( ethylene glycol)-methanesulfonate (acetal-PEG-Ms) (1). 1 was reacted with potassium 0-ethyldithiocarbonate, followed by the treatment with n-propylamine to obtain heterobifunctional PEG derivatives containing both mercapto and acetal terminal groups (acetal-PEG-SH) glycol)-b/ock-poly(chloromethylstyrene) (acetal-PEG-b-PCMS) (3) was synthesized by free radical telomerization of chloromethylstyrene (CMS) using 2 as a telogen. The chloromethyl groups in the PCMS segment of the block copolymer (3) were quantitatively converted to 2,2,6,6-tetramethylpiperidinyloxys (TEMPOs) via an amination reaction of 3 with 4-amino-TEMPO in DMSO (4). The obtained 4 formed a core-shell type nanosphere in aqueous media by a dialysis method, the cumulant average diameter of which was ea. 40 nm and the nanospheres showed intense electron spin resonance (ESR) signals. The nanospheres showed a reduction resistance of TEMPO radical even in the presence of 10 mM glutathione (GSH) and will be expected as high performance bionanospheres. To evaluate the
Alkali metal reduction of 2-halogeno- and 2-thiolato-2,3-dihydro-1H-1,3,2-diazaboroles

The reduction of 2-bromo-1,3,2-diazaborole tBuNCHCH(tBu)BBr (4c) with a potassium mirror in 1,2-dimethoxyethane afforded a non-separable 1 ∶ 2 ∶ 1 mixture of the compounds tBuNCHCHN(tBu)BH (5), tBuNCHCHN(tBu)BOCH3 (6) and {tBuNCHCHN(tBu)B}2O (7). Reaction of 4c with a potassium–sodium alloy in N,N,N′,N′-tetramethylethylenediamine led to 5 as the major product. 1,3,2-Diazaboroles tBuNCHCHN(tBu)BNMe2 (8) and {tBuNCHCHN(tBu)B}2 (9) were spectroscopically identified as minor products. The treatment of 4c with potassium–sodium alloy in toluene solution in the presence of [15]crown-5 yielded a 1 ∶ 1 mixture of 5 and the benzyl derivative tBuNCHCHN(tBu)BCH2Ph (12). The same reaction in toluene-d8 produced the deuterated species 5-d1 and 12-d7. tBuNCHCHN(tBu)BCH3 (17) and 1,4-diazabutadiene (tBuNCH)2 (18) resulted from the treatment of tBuNCHCHN(tBu)BSCH3 (15) with potassium–sodium alloy in n-hexane. In contrast to this, compound 9 was obtained as the main product of the reduction of tBuNCHCHN(tBu)BStBu (16) under similar conditions. The reduction of the 1-bromo-2-tert-butyl-1,2-dihydro[1,3,2]diazaborolo[1,5-a]pyridine (19) smoothly produced the respective diborane(4) derivative (20) which was subjected to X-ray diffraction analysis.
Salting-in and salting-out of polar nonelectrolytes

The solubility of toluene and benzaldehyde was measured in NaBr and (n-Pr)4NBr aqueous solutions at 25 °C, and the solubility of benzoic acid and nitrobenzene was measured in the same systems at 10, 25, and 40 °C. The apparent molal volumes of the four nonelectrolytes were also determined from the densities of the saturated aqueous solutions.The volumes of mixing of the nonelectrolytes in water are all negative but become less so as their polarity increases. With the exception of benzoic acid, the salting-out by NaBr and the salting-in by (n-Pr)4NBr both decrease with increasing polarity of the nonelectrolytes. Both salting effects increase with temperature. These trends can be explained with existing theories of salting-out and salting-in.
Simultaneous determination of type A, B and D trichothecenes and their occurrence in cereals and cereal products

A sensitive LC–MS/MS method for the simultaneous determination of type A, B and D trichothecenes in cereals is presented. The limits of detection ranged between 0.1 and 0.7 µg kg−1 for all analytes. The method was applied to 289 representatively drawn samples of wheat, rye and oat products. Ninety-four percent of the wheat samples (n = 130), 95% of the rye samples (n = 61) and 100% of the oat samples (n = 98) were contaminated with the type A trichothecenes T-2 and HT-2 toxin. Median levels of T-2/HT-2 (sum of the toxins) were 0.91, 0.53 and 8.2 µg kg−1, respectively. Highest levels were found in wheat bran (24 µg kg−1), rye kernels (3.1 µg kg−1) and oat flakes (85 µg kg−1). All wheat and rye samples and 75% of the oat samples were contaminated with the type B trichothecene deoxynivalenol. Median levels of this toxin were 23, 15 and 0.53 µg kg−1, respectively. Highest levels were found in wheat bran (1160 µg kg−1), rye kernels (288 µg kg−1) and oat flakes (55 µg kg−1). The type B trichothecene nivalenol was detected in 67% of the wheat samples, in 3% of the rye samples and in 24% of the oat samples with highest levels in wheat bran (96 µg kg−1), rye kernels (1.8 µg kg−1) and in oat flakes (17 µg kg−1), respectively. Levels of other type A and B trichothecenes played a minor role, although the rates of contamination were often high. Neither macrocyclic type D trichothecenes (satratoxin G and H, verrucarin A, roridin A) nor diacetylverrucarol and verrucarol (type A trichothecenes), were detected in any of the samples.
Direct mass spectrometry of polymers. X. Primary thermal fragmentation processes in totally aromatic polyesters

The thermal decomposition of a series of isomeric poly-(oxphthaloyloxyphenylenes) (I–IV) and poly(m-hydroxybenzoic acid) (V) was studied by Direct Pyrolysis–Mass Spectrometry. The results indicate that intramolecular exchange reactions predominate in the primary thermal fragmentation processes, causing the formation of cyclic oligomers which are subsequently cleaved to open-chain fragments. The size and relative abundance of the cycles produced appear to be strongly influenced by steric factors, i.e., by the structure (para or meta) of the repeating unit in each polymer. Remarkably, in the case of poly(m-hydroxybenzoic acid) the formation of cyclic oligomers containing up to seven repeating units is observed.
Natural organic matter from catchment to drinking water: a case study of Pori waterworks, Finland

In this study Natural organic matter (NOM) characteristics and variations of catchment samples (brooks and collector lakes) from Western Finland, and drinking water produced from the same catchment were examined. Seasonal and spatial NOM variations were followed by means of DOC and HPLC-SEC with UV and fluorescence detection. NOM decreased from drains to lakes by 35 to 75% and from drains to drinking water by 73 to 94%. Drains had a higher NOM content in summer and a lower NOM content in winter and spring. Lakes showed inverse patterns and had a higher NOM content in winter and spring and a lower NOM content in summer. HPLC-SEC separated 8 molecular weight fractions. In drains the HMW fractions represented up to 80% of the NOM, in lake waters HMW fractions accounted for 50 to 70% of the NOM. In drinking water IMW fractions dominated. Increased NOM in raw water during winter was associated with increased IMW fractions and the appearance of HMW fractions in drinking water, DOC increasing from 1.4 mg C/L in summer to 5.8 mg C/L in winter. SPH-Tryptophan correlated with the dissolved organic nitrogen and DOC of the samples. The drain affected by agriculture generally presented higher SPH-Tryptophan values than the unaffected drain.
Survival of Enterococci facalis in estuarine sediments

A laboratory‐based microcosm study was conducted to assess the survival of Enterococci faecalis in the estuarine sediments of Lake Pontchartrain, Louisiana, USA. The survival curves of E. faecalis were characterized by a growth phase followed by a stationary phase, a logarithmic decay period, and/or finally by a tailing region. The usual exponential decay model could not be applied to E. faecalis survival in the estuarine sediments. The estuarine sediments appeared to stimulate E. faecalis reproduction within 10 days of incubation. Furthermore, the estuarine sediments prolonged the survival of E. faecalis for a period of at least a month under the study conditions. Based on research results, the amount of organic matter and nutrients did not significantly affect the survival of E. faecalis in the estuarine sediments. This outcome may have occurred due to the small sample size. Throughout the duration of the 45 day experiment, relatively the same proportion of E. faecalis remained culturable. Therefore, the estuarine sediments appear to provide a favorable environment for E. faecalis.
Crystal, molecular and electronic structure of 1-H-3-methyl-4-amine-5-thione-1,2,4-triazol

J. L. ESCOBAR-VALDERRAMA, J. H. GARC~A-TAPIA, J . RAM~REZ-ORT~Z, M. J. ROSALES, R . A. TOSCANO, and J . VALD~SMART~NEZ. Can. J . Chem. 67, 198 (1989). 'The crystal and molecular structure of the title compound has been determined from three-dimen~ional X-ray intensity data. The crystals are orthorhombic with space group Pbcm, a = 8.877(4), b = 9.813(2), c = 6.545(2) A, Z = 4. The structure has been refined to R = 0.029 and R,, = 0.035. The molecules are present in the thione form as planar molecules with only intermolecular interactions. Bond lengths and angles suggest that the electron density is more localized in the N-N-C-S ring fragment. Theoretical calculations (MNDO method) were also carried out on the compound both in the thione and its thiol tautomeric forms. Some comparisons are made between several properties (formation enthalpies, proton affinities, molecular electrostatic potentials, atomic charges) of both tautomers. The results indicate some important differences in reactivity between both forms.
Performance and application of the scienta ESCA300 spectrometer

The Scienta ESCA300 is a state-of-the-art x-ray photoelectron spectrometer with high intensity, and high energy and spatial resolution. This unique combination of features is made possible by the use of a high-power rotating anode x-ray source with monochromatization, high transmission and imaging electron optics and multichannel detector. We report on the performance of this instrument for conducting samples and as a microanalytical device
Efficient electroluminescence from a new n-type conjugated polyquinoline

The synthesis of a new conjugated rigid-rod polyquinoline, poly(2,2'-(p-phenylene)-6,6'-bis(4-(p-tert-butylphenyl)quino-line)), and its incorporation in light-emitting diodes as the emissive layer are reported. These electroluminescent devices, containing l,l-bis(di-4-tolylaminophenyl)cyclohexane (TAPC) dispersed in polystyrene as the hole-transport layer, emit bright yellow light (λ max = 554 nm) with a quantum efficiency of 0.26% photons/electron and a luminance of 280 cd/m 2 at a current density of 100 mA/cm 2 . These results also demonstrate that the new polyquinoline is a good n-type (electron transport) electroluminescent material.