Miracle-dz/UniFAR-FTUs huggingface dataset:
Measurement of Methyl 2H Quadrupolar Couplings in Oriented Proteins. How Uniform Is the Quadrupolar Coupling Constant

2H quadrupolar and one-bond 13C−13C dipolar couplings have been measured at methyl sites in a uniformly 13C and fractionally 2H labeled sample of the N-terminal drk SH3 domain, weakly aligned in a dilute solution of Pf1 phage. An average ratio between the 2H quadrupolar and 13C−13C dipolar couplings of 19.2 ± 0.1 is measured. Assuming rapid rotation about the one-bond 13Cmethyl−13C axis and an angle of 109.5° between the unique principal axis of the electric field gradient tensor and the methyl averaging axis (13Cmethyl−13C bond), an average value of 167 ± 1 kHz is obtained for the quadrupolar coupling constant, e2qQ/h. The profile of 2H quadrupolar vs 13C−13C dipolar couplings suggests that the use of a uniform value for the quadrupolar coupling constant is a good approximation in the analysis of 2H relaxation data measured at methyl sites in proteins.
Homoepitaxial Growth of ZnTe by Horizontal Open-Tube Method

The vapor-phase epitaxy of ZnTe was carried out in H2, Ar and I2 gas ambients by the horizontal open-tube method. The depletion rate of the ZnTe source and the growth rate on (110), (111)A and (111)B ZnTe substrates are described here as functions of the carrier gas flow rates, and the molar ratios of I2 to H2 and of Ar to H2. The values of the depletion rate and the growth rate decreased in the following order: ZnTe–H2–I2≃ZnTe–H2>ZnTe–Ar and ZnTe–H2–I2\gtrsimZnTe–H2>ZnTe–Ar system, e.g., the depletion rates were 3.0, 3.0 and 2.4 mg/min, and the growth rates were 0.30, 0.24 and 0.18 µm/min respectively, when the source temperature was kept at 923°C, the substrate temperature at 862°C and the carrier flow rate at 100 ml/min. The surface pattern of the epitaxial layer was strongly influenced by the growth temperature and the surface orientation.
Structural analysis of TiO2 and TiO2-Ag thin films and their antibacterial behaviors

TiO2 (rutile and anatase) thin films was first prepared using reactive sputtering, in an Ar+O2 plasma. In the 2nd stage of the experiment, various amounts (3, 7, and 10 at. %) of Ag was doped into the rutile film in order to form TiO2-Ag thin films. These films were annealed for one hour in Ar atmosphere, at 300, 400, and 500 °C. The films' structures were then examined using X-ray diffractometry. FESEM (field-emission scaning electron microscopy) was used to investigate the surface emergence of Ag particles. As for the examination of optical band gaps and absorption of these films, UV-Vis-NIR photometer was used. The results show that, in as-deposited condition, the addition of Ag might disrupt the growth of crystalline structure and cause the formation of amorphous films. After annealing, it is found that the structure tends to become anatase phase which is a metastable phase between amorphous titanium oxide and rutile. More importantly, the absorption of the Ag-doped films would be enhanced in the visible-light range. Some of the enhancement is clearly due to plasmon resonance effect. The Ag-doped samples have shown some antibacterial effect in dark. When irradiated with light, the samples show a synergistic behavior combining the bactericidal effect of Ag ions and photocatalytic effect of TiO2.
Syzygium cumini leaf and seed extract mediated biosynthesis of silver nanoparticles and their characterization.

BACKGROUND: Plant mediated synthesis of metallic nanoparticles has been studied and reported, however, to date, the biomolecules involved in the synthesis of metallic nanoparticles have not been characterized. This study was therefore undertaken to characterize the biomolecules of Syzygium cumini involved in the synthesis of silver nanoparticles. RESULTS: Synthesis kinetics and morphological characterization of silver nanoparticles (SNP) synthesized using leaf extract (LE) and seed extract (SE) as well as their polar (water) fractions from Syzygium cumini were compared. The polyphenols content and high performance liquid chromatography (HPLC) profile of different fractions revealed good correlation between size and synthesis rate of SNP. SE contains more polyphenols and biochemical constituents than LE and therefore, showed higher synthesis rate and bigger sized SNP. To analyse the nature of biomolecules involved in the synthesis of SNP, LE and SE were fractionated on a polarity basis by solvent–solvent partitioning. Only the water fractions of LE and SE showed potential for SNP synthesis. Atomic force microscopy (AFM) and scanning electron microscopy (SEM) analysis of SNP indicated that all fractions catalyze the synthesis of spherical nanoparticles. The average size of SNP synthesized by LE, leaf water fraction, SE and seed water fraction were 30, 29, 92, and 73 nm respectively. CONCLUSION: Results suggest that only highly polar soluble constituents are responsible for SNP synthesis. The size of SNP was found to be directly correlated with the amount of polyphenols as well as surfactants present in the reaction solution. Thus, the amount of polyphenols could be one of the crucial parameters determining the size and distribution of SNP. Copyright © 2010 Society of Chemical Industry
Precise and Simultaneous Determination of Surfactants by 1H Nuclear Magnetic Resonance Using an Internal Standard

内部標準物質（内標準）を用いた1H核磁気共鳴（1H-NMR）法による，界面活性剤の一斉定量法を開発した．本法は，純度既知の内標準を含む溶媒に試料を溶解し，測定した1H-NMRスペクトルにおける内標準と界面活性剤に特徴的なシグナルの強度比から定量を行うという簡便な手法である．測定溶媒と内標準の組み合わせを最適化することにより，構造やイオン性の異なる界面活性剤を，煩雑な分離操作を行うことなく一斉に定量することが可能となった．また，界面活性剤に特徴的なシグナルが他のシグナルと重なった場合に，それらを分離するための手法についても検討した．本法を，衣料用液体洗剤や柔軟剤などの実試料分析に応用した結果，配合したすべての界面活性剤を一斉かつ迅速に定量することができた．得られた定量値は配合値とよく一致し，測定再現性も相対標準偏差が0. 13～0.46％ と良好であった．更に，キレート剤やアルカリ剤など，界面活性剤以外の成分を同時に定量できることも確認した．
Strömungswiderstand und Wärmeübergang bei quer angeströmten Wärmeaustauschern mit kreuzgitterförmig angeordneten glatten und berippten Rohren

Das kleinste Bauvolumen last sich bei quer angestromten Rohrbundeln dann erreichen, wenn in Stromungsrichtung Rohr an Rohr anliegt, wenn also das Langsteilungsverhaltnis der Rohre 1 ist. Die hierbei moglichen Anordnungsformen werden besprochen und Ergebnisse fur den Stromungswiderstand und den Warmeubergang mitgeteilt. Am gunstigsten verhalt sich dabei die kreuzgitterformige Rohranordnung.
An Unprecedented-Type Intramolecular Redox Reaction of Solid Tetraamminecopper(2) Bis(permanganate) ((Cu(NH3)4)(MnO4)2 )±A Low-Temperature Synthesis of Copper Dimanganese Tetraoxide-Type (CuMn2O4) Nanocrystalline Catalyst Precursors

b ), Istva ¬ n Sajo ¬ a ), Ja ¬ nos Kristo ¬f c Tetraamminecopper(2) bis(permanganate) ((Cu(NH3)4)(MnO4)2; 1) was prepared, and its properties were studied in both aqueous solution and the solid phase. The presence of H-bond interactions between the ammonia ligand of the complex cation and an O-atom of the permanganate ion was detected by IR and Raman methods. The solid-phase thermal deammoniation of 1 led to an unusual intramolecular redox reaction between the MnO¥¥¥H N linkage with formation of NH4NO3 and CuMn2O4-type mixed oxides instead of stepwise deammoniation, even below 100. The thermal deammoniation of 1 in aqueous solution led, instead of to hydrated copper(2) bis(permanganate), to the formation of NH4MnO4 (2). Since the temperature of the thermal deammoniation of 1 is lower than the decomposition temperature of the permanganate ion, the regulated solid-phase decomposition of 1 allowed preparation of CuMn2O4-type oxides with mixing of copper and manganese at the atomic level.
Stabilization of Mesoporous Molecular-Sieves by Trimethylsilylation

The stability of Si-MCM-48 to moisture and compression can be improved by trimethylsilylation, as a result of the increase in hydrophobicity. Moreover, the stability is retained after calcination, although the calcined material is no longer hydrophobic. This stabilizing effect was also observed for Si-MCM-41 and Ti-MCM-41.
Synthesis and Characterization of Novel Film-Forming Vinyl Polymer/Silica Colloidal Nanocomposites

We report the surfactant-free synthesis of new, film-forming vinyl polymer/silica colloidal nanocomposites by copolymerization of 4-vinylpyridine (4VP) with either n-butyl acrylate (n-BuA) or n-butyl methacrylate (n-BuMA) in the presence of an ultrafine aqueous silica sol. Highly transparent, free-standing nanocomposite films were readily obtained by solution-casting from aqueous media at room temperature. Thermogravimetric analyses indicated silica contents ranging from 20% to 56%, depending on the nanocomposite formulation, and intensity-average particle diameters ranged from 139 to 305 nm. The influence of the synthesis conditions on the particle properties was also studied. Reducing the initial silica concentration at constant monomer concentration led to an increase in the particle size and reduced colloid stability, indicating that the ultrafine silica sol stabilized the colloidal nanocomposites. Colloidal nanocomposites were also prepared using a methacrylate-capped poly(ethylene glycol) (MPEGMA) m.
LATTICE BOLTZMANN KINETIC SCHEME FOR ELECTRO-OPTICAL AND MAGNETO-OPTICAL EFFECTS IN FERRONEMATIC LIQUID CRYSTALS

A new lattice Boltzmann (LB) scheme for ferronematic liquid crystals (FNLCs) is presented. Ferronematics are the colloidal suspension of ferromagnetic nanoparticles in nematic liquid crystals, which have interesting potential applications due to their susceptibility to both the electric field and the magnetic one. We extend the LB model for liquid crystals using our kinetic scheme for magnetic fluids. This model makes it possible to study the coupling effects of electric field and magnetic field in the FNLC efficiently. The LB method is suitable for the numerical investigation of complex fluids such as FNLCs because of its simple algorithm based on the microscopic physics.
Application of the nitritation and anammox process into inorganic nitrogenous wastewater from semiconductor factory.

The first full-scale nitritation and anaerobic ammonium oxidation (Anammox) processes for an inorganic wastewater of semiconductor factory were installed and performances were evaluated. Existing facilities of conventional nitrification and denitrification were retrofitted to a combination of the nitritation and Anammox process. Novel nitritation method, selective acceleration of ammonia oxidation by high concentration of inorganic carbon, was evaluated in full-scale aeration tank with carrier material. The ammonia conversion rate of the nitritation reactor was in the range of 0.27–0.48 kg NO2 -N/ m3 day after start-up period, and stable nitritation was achieved for over 10 months. In an Anammox reactor, on-site cultivation of anammox bacteria was performed, and the most plausible reason for slower nitrogen conversion at the beginning was oxygen contamination into the reactor. After minimizing influence of oxygen contamination, design loading was achieved within 3 months of operation. After start-up per.
Cocuring behaviors of benzoxazine and maleimide derivatives and the thermal properties of the cured products

The cocuring behaviors of 3-phenyl-3,4-dihydro-2H-1,3-benzoxazine (P-ABz) and various N-phenylmaleimide compounds were studied with DSC, FTIR, and TGA-GC/MS. The presence of benzoxazine compound promoted the polymerization of maleimide groups. In contrast, 4-hydroxyphenylmaleimide (MI-OH) and 4-maleimidobenzoic acid (MI-COOH), which possess acidic moieties, showed an acid-catalytic effect on the polymerization of benzoxazine groups. The cocuring composition of P-ABz/MI-COOH showed low polymerization temperatures, high glass transition temperature above 220 °C, and comparable thermal stability to conventional polybenzoxazines. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 1890–1899, 2006
Structure and electronic properties of fullerene derivative: quantum chemical calculations

In present paper we report results of computer simulation of crystalline and electronic structure of the molecular complexes - fullerene C60 and LCV (Leuco Crystal Violet), C60 and Bz4BTPE (tetrabenzo(1,2-bis[4H-thiopyran-4-ylidene]ethene)), C60 and LMG (Leucomalachite Green), C60 and TMPDA (N,N,N',N'-tetramethyl-pphenylenediamine)). Quantum chemical calculations regard to 3D molecular cluster built of up to several layers C60•and donor molecules each. Electronic structure modeling results in the HOMO-LUMO gap width. It is shown that given modeling procedure produce the results corresponding to the X-ray diffraction data and AFM data. Thus, it can be successfully used for investigation of crystalline and electronic structures of fullerene-based materials.
Comparative material characterization of historical and industrial samples by using a compact micro‐XRF spectrometer

An experimental micro-XRF set-up was used for investigations in different application fields. In the archaeometric field, valuable 7th century gold objects were analysed with the aim of obtaining concentration data on well-defined metal areas. The results revealed an insight into the gold manufacturing habits of early medieval times. In the industrial field, piezoelectric ceramics were investigated in order to identify small inclusions in the material. The aim was to identify possible contamination sources in the manufacturing process. Copyright © 2002 John Wiley & Sons, Ltd.
Enzymatic Formation of pH Gradients within Polyelectrolyte Gels with Immobilized Urease

Thermally responsive cationic gels with immobilized urease, in the shape of a small cylinder with a diameter of 290−640 μm, were prepared via gelation of an aqueous monomer solution containing the enzyme. N-Isopropylacrylamide and N-vinylimidazole were used as thermosensitive and pH-sensitive monomers, respectively. Diameters at different positions of the cylinder were microscopically measured in a cell through which substrate solution (pH 4; 35 °C) was passed at a constant flow rate; thus, both substrate concentration and pH at the gel surface were maintained at a constant level throughout the experimental period. It was found that the gel undergoes a shrinking change due to an enzymatically induced increase in pH within the gel phase. There was a marked position dependence of the shrinking degree; the diameter at the center of the cylinder was smaller than that at either the top or the bottom, but the diameters at the top and bottom were identical with each other. This trend was observed during the peri.
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups

This article introduces a simple and fast method to reinsert atomistic details into mesoscale models of polymers with rigid side groups. We describe our backmapping scheme from a coarse-grained (CG) resolution to an atomistic picture in the framework of molecular dynamics (MD) simulations of a silica―atactic polystyrene (PS) composite. The CG model of Qian et al. [Macromolecules 2008, 41, 9919] has been used in the coarse-graining; it combines the atoms of one repeat unit of PS to a CG bead. In the reverse mapping only the centers of mass of these units and their chiralities are known. We show that this information is sufficient for the reverse mapping which requires simple geometrical and mechanical considerations. The capability of the suggested method is demonstrated by comparing MD results from the original atomistic model with those emerging from the reverse mapping. Because of its simplicity, the suggested technique offers the opportunity to study relaxed structures of melt chains with large molecular weights.
Electron microscopy of antiphase domain boundary tubes in deformed ordered alloys

Antiphase domain boundary (APB) tubes have been observed in a slightly deformed Fe–30.5 at. % Al alloy in dark field electron microscope images taken in superlattice reflexions. The image contrast theory has been developed and accounts satisfactorily for the nature of the APB tube contrast observed. The contrast theory is used to estimate the heights of the tubes. The widths of the tubes range from 20 to 50 Å†, and the measured heights are in the range of one to six times the elementary height. Evidence is presented that tubes are generated by the Vidoz & Brown (1962) mechanism and by a mechanism of cross-slip and annihilation of screw superdislocations. The possible effects of tubes on flow stress are discussed.
How good is Koopmans' approximation? G2(MP2) study of the vertical and adiabatic ionization potentials of some small molecules

Merits and limitations of Koopmans' approximation in estimating the vertical and adiabatic ionization potentials are examined by the G2(MP2) procedure in some small molecules involving first and second row atoms. It is shown that Koopmans' theorem and the corresponding orbital energies provide a very crude approximation to the ionization potentials IPs in a quantitative sense. In fact, vertical and adiabatic potentials are given by an interplay of four and six terms, respectively, which are not simply proportional to the orbital energies and usually do not vary in a predictive way. However, it is possible to find satisfactory linear relations between the orbital energies and both types of the ionization potentials for families of very closely related molecules. On the other hand, the many-body effects are important for a quantitative description of the phenomenon and in interpreting changes in IPs between widely different molecules. A serious discrepancy is found between the G2(MP2), G2, and G3 adiabatic ionization potentials ADIP for a series of molecules NH n F 3 - n (n = 1-3) and the experimental data. This would suggest a significant contribution of the vibrationally excited states of the ion to the experimental ADIP values, particularly since the predicted vertical ionization potentials are in harmony with the corresponding observed data. The influence of the continuum states, which is not taken into account in the theoretical model, cannot be excluded either. Alternatively, it is possible that the correlation energy is not correctly reproduced in these molecules by the G2(MP2), G2 and G3 computational protocols.
The impact of line tension on the contact angle of nanodroplets

The line tension for a Lennard–Jones (LJ) fluid on a (9, 3) solid of varying strength was calculated using Monte Carlo simulations. A new perturbation method was used to determine the interfacial tension between liquid–vapour, solid–liquid and solid–vapour phases for this system to determine the Young's equation contact angle. Cylindrical and spherical nanodroplets were simulated for comparison. The contact angles from the cylindrical drops and Young's equation agree very well over the range of surface strengths and cylindrical drop sizes, except on a very weak surface. Tolman length effects were not observable for cylindrical drops. This shows that quite small systems can reproduce macroscopic contact angles. For spherical droplets, a deviation between the contact angle of spherical droplets and Young's equation was evident, but decreased with increasing interaction strengths to be negligible for contact angles less than 90°. Linear fitting of the contact angle data for varying droplet sizes showed no clear effect by line tension on contact angle. All calculated line tension values have a magnitude less than 4 × 10− 12 J/m with both negative and positive signs. The best estimate of line tension for this system of LJ droplets was 1 × 10− 13 J/m, which is smaller than the reported estimations in the literature, and is too small to be conclusively positive or negative in value.
Modelling the Effect of Particle Size in Microfiltration

Abstract Particle deposition at the filter surface in microfiltration is studied to better understand the effect of particle size on cake morphology and permeability reduction. Numerical simulations are carried out on a Hele Shaw cell which consists of a representative unit element of a two dimensional spatially periodic flat plate with pores. The particle concentration in the fluid is assumed to be low so that particles enter one by one into the computation domain. Particles follow the flow streamlines under creeping flow conditions from a random initial location until they are subjected to physico‐chemical interactions near the filter surface or a particle already deposited. The computational domain consists of two regions: a fluid region and a porous medium region, i.e. the particle cake. The flow over the two regions of the Hele Shaw cell is computed using the Darcy model, including the variations of the permeability field due to the cake formation. Results show that both the permeability and the filtration efficiency are affected significantly by particle size.
Control of the chemical reactivity of a silicon single‐crystal surface using the chemical modification technique

A technique is developed to control the chemical reactivity of a silicon single‐crystal surface through chemical modification with atomic hydrogen. The reactivity of the reconstructed single‐crystal surface prepared by high‐temperature treatment in an ultrahigh vacuum is significantly decreased by capping the dangling bonds of top‐layer silicon atoms with hydrogen atoms. The Si—H bonds on the hydrogenated surface are found to be much more stable against oxidation than the Si—Si back bonds. The hydrogen‐passivated silicon surface is reactivated by electron beam irradiation. An ultrathin oxide layer pattern can be prepared using preferential oxidation of the area reactivated by a focused electron beam.
Cobalt(II) and Cobalt(III) Tri-tert-butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ-SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes

The heteroleptic neutral tri-tert-butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri-tert-butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and crystal structures of 1 and 2 have been determined by single crystal X-ray structural analysis. 1 forms a dimeric molecule [Co{μ-SSi(OBut)3}{SSi(OBut)3}(NH3)]2 with a folded central Co2S2 ring and distorted tetrahedral ligand arrangement at both CoII atoms (CoNS3 core). The product 2 is composed of the octahedral CoIII complex cation [Co{SSi(OBut)3}2(NH3)4]+ and the tri-tert-butoxysilanethiolate anion. Within the crystal two pairs of ions interact by hydrogen bonds forming well separated entities. 1 and 2 are the first structurally characterized cobalt thiolates where metal is also bonded to ammonia and 2 is the first cobalt(III) silanethiolate. Beitrage zur Chemie der Silicium-Schwefel Verbindungen. 74. Cobalt(II) und Cobalt(III) Tri-tert-butoxysilanthiolate. Darstellung, Eigenschaften, Kristall- und Molekulstrukturen von [Co{μ-SSi(OBut)3}{SSi(OBut)3}(NH3)]2 und [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Das heteroleptische, neutrale, als zusatzlichen Liganden Ammoniak enthaltende Cobalt(II)-tri-tert-butoxysilanthiolat (1) wurde bei der Umsetzung von Tri-tert-butoxysilanthiol mit einem Cobalt–Ammin-Komplex in wasseriger Losung erhalten. Verbindung 1, aufgelost in Hexan, oxidiert sich in einer mit Ammoniak gesattigen Atmosphare zum ionischen Cobalt(III)-Komplex 2. Die Molekul- und Kristallstrukturen von 1 und 2 wurden rontgenographisch bestimmt. 1 bildet ein dimeres Molekul [Co{μ-SSi(OBut)3}{SSi(OBut)3}(NH3)]2 mit einen gefaltenen Co2S2 Ring und einer fast tetraedrischen Anordnung der Liganden an beiden CoII-Atomen (CoNS3 Rumpf). 2 ist ionisch aufgebaut mit einem oktaedrischen CoIII-Kation [Co{SSi(OBut)3}2(NH3)4]+ und einem Tri-tert-butoxysilanthiolat-Anion. Im Kristall sind zwei Paare dieser Ionen durch Wasserstoffbrucken zu isolierten Einheiten gebunden. 1 und 2 sind die ersten strukturell charakterisierten Cobalt-Thiolate, in welchen Cobalt noch an Ammoniak gebunden ist. Verbindung 2 ist das erste Cobalt(III)-Silanthiolat.