Miracle-dz/UniFAR-FTUs huggingface dataset:
Study on compatibilization‐crosslinking synergism in PVC/LDPE blends

Influences of nitrile rubber (NBR, acrylonitrile content 33.5 – 36.5 wt.-%) on the structure and mechanical properties of poly(vinyl chloride) (PVC)/low density polyethylene (LDPE) blends and its synergism with crosslinking agent have been studied. The addition of NBR to the blend is accompanied by a decrease in domain size and improvements in mechanical properties of the blend. When dicumyl peroxide (DCP) is added to the blend together with NBR, good synergism is caused and mechanical properties will improve dramatically. It is concluded that NBR can promote the phase dispersion of PVC and LDPE and their interfacial adhesion. Then, the probability of DCP existing at the interface will increase and more co-crosslinked products will form. Therefore, compatibilization and crosslinking are both exerted sufficiently. Der Einflus von Nitrilkautschuk (NBR, 33,5 – 36,5 Gew.-% Acrylnitril) auf Struktur und mechanische Eigenschaften von Blends aus Polyvinylchlorid (PVC) und Polyethylen niedriger Dichte (LDPE) und der synergistische Effekt von NBR mit einem Vernetzer wurden untersucht. Die NBR-Zugabe fuhrt zu einer Domanenverkleinerung und Verbesserung der mechanischen Eigenschaften der Blends. Dieser Effekt wird durch gleichzeitige Zugabe von Dicumylperoxid (DCP) synergistisch verstarkt. Daraus wird geschlossen, das NBR die Phasendispersion und die Grenzflachenadhasion von PVC und LDPE verbessert, wodurch der DCP-Anteil an den Grenzflachen erhoht wird, was zur Vernetzung der PVC- mit den LDPE-Domanen fuhrt. Insgesamt werden die Kompatibilitat und die Vernetzung dadurch gefordert.
Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

We present a method based on kinetic Monte Carlo (kMC) to determine the chemical potential, Helmholtz free energy and entropy of a fluid within the course of a simulation. The procedure requires no recourse to auxiliary methods to determine the chemical potential, such as the implementation of a Widom scheme in Metropolis Monte Carlo simulations, as it is determined within the course of the simulation. The equation for chemical potential is proved, for the first time in the literature, to have a direct connection with inverse Widom potential theory in using real molecules rather than ghost molecules. We illustrate this new procedure by several examples, including fluid argon and adsorption of argon as a non-uniform fluid on a graphite surface and in slit pores.
Sulphur Assimilation and Effects on Yield and Quality of Wheat

Deficiency of sulphur (S) has been recognised as a limiting factor for crop production in many regions in the world. In particular, incidence of S deficiency has increasingly been reported in Brassica and cereal crops in Western Europe over the last decade, mainly as a consequence of a massive decrease of atmospheric S inputs. The S requirement of wheat is about 15–20 kg/ha for optimum growth. Reproductive growth of wheat appears to be more sensitive to S deficiency than vegetative growth, with decreased grain size under S-limiting conditions. In addition to the effects on yields, the S status of wheat grain is an important parameter for the quality of wheat products. Limiting S availability has been shown to favour the synthesis and accumulation of S-poor or low-S storage proteins such as ω-gliadin and high molecular weight (HMW) subunits of glutenin at the expense of S-rich proteins. Sulphur deficiency also decreases the proportion of polymeric proteins in total proteins, but shifts the distribution of polymeric proteins toward lower molecular weight. These changes in protein composition are associated with alterations of dough rheology. Significant responses of breadmaking quality to the addition of S fertilisers have been established under field conditions. Recent studies have also shown that breadmaking quality correlated more closely with grain S concentration than with N concentration. Recent progress in cloning genes encoding components involved in sulphate uptake and assimilation has substantially increased our understanding of plant S nutrition and its regulation, and opened up opportunities for manipulation of S uptake and metabolism in plants.
Linear alkylbenzenesulfonate (LAS) surfactants in a simple test to detect refractory organic carbon (ROC): Attribution of recalcitrants to impurities in LAS

The standard procedure to examine the biodegradability of a (group of) compound(s) in a trickling filter is a continuous-flow system. In this test, nondegraded metabolites from a commercial linear alkylbenzenesulfonate (LAS) surfactant are detected (Kolbener, Baumann, Leisinger, and Cook; accompanying paper). This procedure has now been augmented by two phases in closed cycle to give a test for refractory organic carbon (ROC test). First, the concentration of nondegraded metabolites was increased by readdition of LAS to the solution being cycled through the filter. Second, the concentrated residues were further recycled till the net dissolved organic carbon (DOC) stabilised at a finite value and the net released CO 2 stabilised at about zero. The organic compounds remaining at this phase of the experiment were considered recalcitrant and could be examined by global (e.g., DOC) and specific (e.g., HPLC) assays. Four different commercial preparations of LAS were examined, as were the (4-sulfophenyl)undecane homologue (C 11 -LAS), the (4-sulfophenyl)dodecane homologue (C 12 -LAS), and some related compounds. The four commercial LAS preparations contained different levels of impurities (2% to about 17%, according to the producers), which were largely dialkyltetralinesulfonates (DATS) and branched-chain alkylbenzenesulfonates (bABS). The refractory organic carbon (ROC) remaining after biodegradation varied from 3 to 14%. The results were a characteristic of the LAS under study and were independent of the source of the biomass used in the experiment. Residues were examined by HPLC, and 50 to 100 peaks were observed, which were usually characteristic of the LAS studied. No peak has been conclusively identified. We consider the recalcitrants to represent carboxylated DATS and carboxylated bABS
Adsorptive Removal of 2-Nitrophenol and 2-Chlorophenol by Cross-Linked Algae from Aqueous Solutions

Abstract The use of the cross-linked marine seaweeds Lessonia nigrescens Bory and Macrocystis integrifolia Bory to remove 2-nitrophenol and 2-chlorophenol from aqueous solutions at room temperature was investigated. The effect of the initial pH, adsorbent dose, and initial concentration of the pollutant were evaluated in batch experiments. The mathematical adsorption models of Langmuir and Freundlich show a mixed adsorptive mechanism of both phenolic compounds by the algae. The calculated parameters demonstrate a high adsorbent to pollutant affinity ratio, indicating the potential effectiveness of these marine seaweeds in the removal of these phenolic compounds from diluted aqueous solutions.
Near-Wall Dynamics and Photoresponse of Swimming Microbiorobots

At the microscale, the ability to precisely move objects on the scale of microns is a challenge. One method is to use microbiorobots (MBRs), constructed of a neutrally-buoyant microstructure powered by a monolayer of swarmer flagellated bacteria adhered to the surface. The bacteria swim to propel the microstructure in a fluidic environment in the absence of external forces. The trajectory is a combination of translation and rotation, with the rotation generally observed to be clockwise when viewed from above. In order to create a dynamic model of the inherent motion of MBRs, we use UV light to immobilize the bacteria on different regions of an MBR and characterize the resultant motion. We show that the bacteria on the edge of the structure have different force contributions than those in the center of the microstructure where the flagella cannot interact with the surface under that MBR. This is a step towards improved accuracy in the control of MBRs when external forces are applied for manipulation. © 2012 ASME
Electro‐/All‐Optical Light Extraction in Gold Photonic Quasi‐crystals Layered with Photosensitive Liquid Crystals

mastering control in the optical frequency is a much harder task and, in the visible frequency range, there are only few examples reporting on electro-optical and all-optical, LC based, MTMs devices. [ 39,40 ] In this context, the development of photoresponsive LCs (PLCs) has provided unique opportunities for all-optical switching applications. PLCs are LCs containing an azo group in their structure, thus exhibiting both the photosensitivity of azobenzene compounds and the high birefringence of LCs. By exposing PLCs to (typically) blue-green light, they undergo a conformational transformation ( trans – cis photoisomerization) followed by a dramatic change in the macroscopic optical properties of the material. [ 41 ] In particular, it has been recently demonstrated that LC compositions with a high concentration of PLCs, represented by BPND [1-(2-bromo-4N -alkylpiperazinylphenyl)-2 (4-nitrophenyl)diazene] and CPND [1-(2-chloro-4N -alkylpiperazinylphenyl)-2-(4 nitrophenyl)diazene] homologues, are uniquely promising for the realization of all-optical effects. [ 42 ]
Influence of Bulk and Interface Properties on the Electric Transport in ABO3 Perovskites

The temperature dependence of the impedance at frequencies between 100 Hz and 5 MHz and of the dc resistance of SrTiO3 and BaTiO3 single crystals are investigated in the temperature range between 300 and 1300 K. An anomalous behaviour of the capacitance can be explained phenom-enologically as due to the combined effects of bulk and surface properties. The analysis of the results yields strong evidence that the electric transport in this temperature range is mainly electronic, while ionic contributions play only a minor role. The results seem to be typical for oxidic perovskites and are expected to yield a better understanding of these systems, especially of their transport properties. Die Temperaturabhangigkeit der Impedanz im Frequenzbereich zwischen 100 Hz und 5 MHz und des Gleichstromwiderstandes von SrTiO3- und BaTiO3-Einkristallen wird fur Temperaturen zwischen 300 und 1300 K untersucht. Ein anomales Verhalten der Kapazitat kann phanomeno-logisch durch kombinierte Einflusse von Volumen- und Grenzschichteigenschaften erklart werden. Die Analyse der Ergebnisse liefert starke Hinweise dafur, das der elektrische Transportmechanismus in diesem Temperaturbereich im wesentlichen elektronischer Natur ist und ionische Beitrage nur von untergeordneter Bedeutung sind. Die Ergebnisse scheinen beispielhaft fur alle oxidischen Perovskite zu sein und lassen ein besseres Verstandnis dieser Systeme, insbesondere ihrer Trans-porteigenschaften, erwarten.
Optical Properties of Helical Cylindrical Molecular Aggregates: The Homogeneous Limit

Using a Frenkel exciton model, we study the optical absorption spectrum and linear and circular dichroism (CD) spectra of cylindrical molecular aggregates. We demonstrate that such aggregates can always be described as a stack of molecular rings with nearest-neighbor rings rotated relative to each other by a helical angle γ. For homogeneous aggregates, the cylindrical symmetry allows for a decomposition of the Hamiltonian into a set of effective one-dimensional Hamiltonians, which are characterized by a transverse wavenumber k2. The helical nature of the cylinder renders these Hamiltonians complex and noninversion symmetrical in general. Only the bands with k2 = 0 and k2 = ±1 are dipole-allowed and yield contributions to the various linear spectra studied. The k2 decomposition also allows for a convenient separation of the CD into ring and helical contributions, which in turn allows us to explain the strong sensitivity of this spectrum to various system parameters, such as the molecular orientations and t.
Physical properties and phase transition of tetragonal X2CuT4 · 2Q2O, X = K, Rb, NH4, ND4, T = C1, Br, Q = H, D

Refractive indices, Faraday effect, dielectric constants, and elastic constants have been studied on crystals grown from aqueous solutions. The physical properties are closely related to the chemical composition of the crystals. In the ammonium salts the first transition cycle of a virgin crystal yields a different behaviour compared to subsequent cycles. Copper salts and the isotypic manganese compound exhibit transitions of different type. The transition temperature is correlated to the void occupied by the [NH 4 ] + -ions
Refined equations of state for Cu, Ag, and Au in the sub-TPa region

The Equations of State for Cu, Ag, and Au in the sub-TPa region are constraint by correlated fits of all the thermo-physical data at ambient pressure and by theoretical estimates of the intrinsic anharmonicities. A hierarchy in the parameters provides a robust fitting procedure with typical accuracies of the finally calculated pressures of probably better than 1% at temperatures to the melting curve and pressures into the TPa-region.
pH-Responsive non-ionic diblock copolymers: protonation of a morpholine end-group induces an order–order transition

A new morpholine-functionalised, trithiocarbonate-based RAFT agent, MPETTC, was synthesised with an overall yield of 80% and used to prepare a poly(glycerol monomethacrlyate) (PGMA) chain transfer agent. Subsequent chain extension with 2-hydroxypropyl methacrylate (HPMA) using a RAFT aqueous dispersion polymerisation formulation at pH 7.0–7.5 resulted in the formation of morpholine-functionalised PGMA-PHPMA diblock copolymer worms via polymerisation-induced self-assembly (PISA). These worms form soft, free-standing aqueous hydrogels at 15% w/w solids. Acidification causes protonation of the morpholine end-groups, which increases the hydrophilic character of the PGMA stabiliser block. This causes a subtle change in the copolymer packing parameter which induces a worm-to-sphere morphological transition and hence leads to in situ degelation at pH 3. This order–order transition was characterised by dynamic light scattering, transmission electron microscopy and gel rheology studies. On returning to pH 7, regelation is observed at 15% w/w solids, indicating the reversible nature of the transition. However, such diblock copolymer worm gels remain intact when acidified in the presence of electrolyte, since the terminal cationic charge arising from the protonated morpholine end-groups is screened under these conditions. Moreover, regelation is also observed in relatively acidic solution (pH < 2), because the excess acid acts as a salt under these conditions and so induces a sphere-to-worm transition.
WATER SOLUBILITY OF SOLID SOLUTION OF PHENANTHRENE AND ANTHRACENE MIXTURE

Water solubilities of solid solution forms of phenanthrene and anthracene in water between 283 K and 308 K were measured by the shake flask method. The present experimental results showed that solid composition affected the water solubility of the solid solution as follows: The saturation concentration of a solute decreased with an increase in the amount of the other in the solid phase. In particular, this solubility decrement was remarkable within a low concentration range of anthracene in the solid solution. Within the same range, furthermore, the temperature dependence of the anthracene water solubility increased while that of phenathrene decreased. Finally, we tried to calculate the solubility behavior, based on the fugacity ratio between the liquid and solid phases and an activity coefficient model.
A highly sensitive fluorescence assay for 2,4,6-trinitrotoluene using amine-capped silicon quantum dots as a probe

We present a simple and effective fluorescence method for the detection of 2,4,6-trinitrotoluene (TNT), which is based on TNT recognition by amine-capped silicon quantum dots (SiQDs). The highly luminescent functionalized SiQDs were obtained by a one-step hydrothermal process, using 3-aminopropyltrimethoxysilane as the precursor. The as-prepared SiQDs were directly used as a recognition probe for the detection of TNT because of the strong interactions between the TNT molecule and the SiQDs with an amine group. The formation of Meisenheimer complexes (TNT–amine complexes) could quench the fluorescence of SiQDs by fluorescence resonance energy transfer. Such fluorescence response could be used to quantify TNT over the range of 5–500 nM with a detection limit down to 1 nM, and has been successfully applied for the assay of TNT in spiked tap water. The probe exhibited excellent selectivity. This method has great potential for applications in TNT detection.
Diameter-Selective Synthesis of Semiconductor Nanowires

Nearly monodisperse samples of single crystalline GaP nanowires have been synthesized with diameters of 10, 20, and 30 nm and lengths greater than 10 μm by exploiting well-defined gold colloids as catalysts in our laser catalytic growth (LCG) synthetic methodology. 1-4 Transmission electron microscopy (TEM) studies of nanowires prepared in this way demonstrate that the distributions of nanowire diameters are defined by those of the nanocluster catalysts. High-resolution TEM shows that the wires are single-crystal zinc blende with a [111] growth direction, and energy-dispersive X-ray analysis (EDAX) confirms that the nanowire composition is stoichiometric GaP. Recent interest in low-dimensional semiconductor materials has been motivated by the push for miniaturization of electronic and optoelectronic devices and a need to understand the fundamentals of nanoscale chemistry and physics. 5,6 In particular, onedimensional (1D) systems are exciting from both fundamental and applied viewpoints. 6 Fascinating physical phenomena, such as Luttinger liquid behavior, 7,8 and numerous applications from interconnects to scanning probe microscopies, 9,10 require highquality, well-defined 1D nanostructures. Experimental progress in the field of 1D nanostructures has often been limited by the ability to create new materials in this size regime with controlled size, structure, and composition. Early approaches to 1D nanostructure synthesis employed thin film growth and lithographic techniques. In particular, “T-wires” have been fabricated by growing semiconductor quantum wells via molecular beam epitaxy, followed by cleavage and overgrowth on the cleaved surface, 11 while “V-groove” nanowires have been prepared by etching trenches on a surface and then depositing a small amount of material into the resulting grooves. 12 One of the significant limitations of these approaches is that the nanowires are embedded in a substrate, which precludes the assembly of complex 2D and 3D nanostructures. Template approaches have also been used for growing a wide-range of nanowires. 13 These methods can provide good control over the length and diameter of nanowires, although they are limited in that polycrystalline structures are often produced. Our laboratory has made significant progress toward the development of a general synthetic approach to free-standing single-crystal semiconductor nanowires via the LCG method. 1-4
Synthesis and Characterization of Novel Benzimidazole Derivatives and Evaluation of Their Anti Bacterial Activities

Background: The Benzimidazole scaffold is a useful moiety for the development of molecules of pharmaceutical or biological interest. Appropriately substituted benzimidazole derivatives have found diverse therapeutic applications. Methods: In the present work, the novel benzimidazole derivatives was synthesized and evaluated for their antibacterial activity. The newly synthesized compound were subjected to antibacterial activity against Bacterial strains such as gram-positive (S. aureus and B. subtilis) and gram-negative (E.coli& Proteus vulgaris). The concentration of the newly synthesized compounds 6a-f used for the anti-bacterial screening was 1000μg. The standard drugs used in the antibacterial screening were ciprofloxacin and amoxicillin (10 μg/ml). The structure of the synthesized compounds were confirmed by FTIR,
Sheath structure in electronegative plasmas

Some general aspects of the sheath structure in electronegative plasmas are analysed, through an extensive review of the authors' contributions to this subject. An analysis of the positive ion flux as a function of the electric potential, in the region in which neutrality still holds, is shown to be useful to establish the structure of both the sheath and the presheath. Depending on the plasma parameters, the sheath can show the structure of a triple layer in which a region with a net positive charge is followed by a region with net negative charge and finally by the positive ion sheath. However, the electric potential distribution is always a monotonic function in the sheath. In the parameter space region in which the presheath becomes stratified, a separate analysis of the sheath fails to give the correct positive ion flux in the sheath. In any case, the analysis of the sheath gives either the exact value for the positive ion flux or a good approximation and, therefore, a separate analysis of the sheath is also useful in the case of electronegative plasmas. Finally, a criterion to establish when the presheath–sheath structure is governed by the negative ions instead of by the electrons is introduced. This criterion determines when the main properties of the sheath, such as the sheath thickness or the floating potential, begin to be governed by the negative ions.
Can a strong atmospheric CO2 rectifier effect be reconciled with a “reasonable” carbon budget?

Atmospheric CO 2 accumulates near the Earth's surface because of relatively deeper vertical mixing when photosynthesis is active than when it is not. Some models simulate an excess of more than 2.5 ppmv CO 2 in the remote Northern Hemisphere due to this ‘‘rectification’′ of an annually balanced terrestrial carbon cycle. The covariance between CO 2 flux and vertical mixing, and the resulting vertical structure of CO 2 are generally consistent with field data at local scales, but it is difficult to reconcile such a strong rectifier signal with current ideas about the global carbon budget. A rectifier effect of 2.5 ppmv at northern flask sampling stations implies an unreasonably strong northern sink of atmospheric CO 2 , and a corresponding source in the tropics or Southern Hemisphere. DOI: 10.1034/j.1600-0889.1999. t01-1-00010.x
Protein structure-based design of anti-protozoal drugs

The repertory of drugs to fight protozoal diseases such as malaria, Chagas' disease, leishmaniasis, and African trypanosomiasis is woefully inadequate. Now, genome sequencing and structural genomics projects are quickly elucidating new drug targets, providing incredible opportunities for medicinal chemists. Here, we illustrate the power of structure-based drug design in this process by our efforts to selectively block trypanosomal glycolysis.