Miracle-dz/UniFAR-FTUs huggingface dataset:
Structural and Magnetic Properties of Polypyrrole Nanocomposites

We report the synthesis and characterization of conducting polymer nanocomposites based on polypyrrole(PPY)and Fe2O3magnetic particles. The global structure of PPY nanocomposites was obtained by X-ray Diffraction(XRD)method using a new approximation based on Generalized Fermi Function. The local structural parameters of Fe sites in Fe2O3nanocrystallites embedded in PPY were determined by X-ray Absorption Spectroscopy(EXAFS). The lack of hysteresis loop for the magnetization curves of the composite PPY-Fe2O3indicates a superparamagnetic behavior which is typical for nanosized magnetic particles.
1-Diisopropylphosphino-2-methyl-1,2-dicarba-closo-dodecaborane(12), (1), and 1,2-Bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane(12), (2), at 193 K

In the title compound (1), C 9 H 27 B 10 P, the methyl and diisopropylphosphine groups are bonded to the C atoms of the 1,2-dicarbaborane cage. Bond lengths in (1) are P-C(cage) 1.876(6)A and C(cage)-C(cage) 1.731 (9)A. In the 1,2-bis(diisopropylphosphine)-substituted carborane (2), C 14 H 38 B 10 P 2 , the P-C(cage) distances are 1.894(3) and 1.891(3)A, and the C(cage)-C(cage) distance is 1.719 (3)A. In both compounds, the P atoms are shifted from their expected positions towards the other cluster C atom resulting in low values of the P-C(cage)-C(cage) angles.
Ten Years of Single-Molecule Spectroscopy.

Single-molecule spectroscopy (SMS) combines some of the advantages of local probe microscopies with those of optics. Since this field came into being 10 years ago, it has expanded at a breathtaking pace. From the first cryogenic experiments up to the recent studies of basic processes in molecular biology, single-molecule methods have found their way into an ever broadening range of applications. Their common feature is the complete elimination of ensemble averaging. By exposing individual variations as well as dynamical fluctuations, SMS provides new insights into any system with spatial or temporal inhomogeneity. The present article illustrates single molecule spectroscopic experiments at cryogenic temperatures, mainly from the authors' group. The results reviewed here range from molecular photophysics, to the dynamics of the solid matrix around the molecule, and to the interactions between a single molecule and electromagnetic fields, i.e., quantum optics. SMS is now ripe for a variety of applications in physical chemistry, such as, for example, surfaces, growth structures, catalysis, or porous media.
Sequence distributions versus catalyst site behavior of in situ blends of polypropylene and poly(ethylene‐co‐propylene)

Sequential polymerizations of first propylene and then ethylene, propylene mixtures with the same Ziegler-Natta catalyst system produce in situ blends known as high-impact polypropylenes. Over 100 high-impact polypropylenes are characterized in terms of weight fractions and sequence distributions for isotactic polypropylene, atactic polypropylene, an amorphous ethylene propylene copolymer, and a crystalline ethylene propylene copolymer. The apparent r 1 r 2 behaviors of the E/P copolymers suggest that the amorphous and crystalline E/P copolymers principally arise from different types of catalyst sites as opposed to originating strictly from compositional heterogeneities. The amorphous copolymers consistently have r 1 r 2 values close to unity over a broad range of compositions, while the corresponding crystalline copolymers have apparent r 1 r 2 values that range from 2 to over 20. An apparent r 1 r 2 close to unity not only reflects random sequencing but also indicates a narrow compositional distribution. This r 1 r 2 result indicates that the amorphous E/P copolymers are produced from a singular type of catalyst site. The higher r 1 r 2 values shown by the crystalline E/P copolymers indicate broad compositional distributions that are produced by a different type or types of catalyst sites. The ratio of amorphous to crystalline ethylene, propylene copolymers is nominally around 80/20 over a broad range of impact copolymer compositions. The consistency of this result suggests that the two basic types of catalyst sites producing E/P copolymers are also in an approximate 80/20 ratio.
Application of Small Molecule Microarrays in Comparative Chemical Proteomics

The simultaneous identification of disease-specific protein targets and their small molecule-binding partners, suitable as drug candidates, could radically reduce the timeline and costs of drug discovery and development. Comparative chemical proteomics provides a novel approach to achieve this goal through rapid detection of overexpressed proteins in diseased samples by the application of small molecule microarrays. The interacting small molecules enable direct affinity-based isolation and identification of the proteins. In the present paper we report comparative chemical proteomics studies on melanocytes and melanoma cell-lines, which led to the identification of three overexpressed proteins together with their small molecule-binding partner.
Induced pluripotent stem cell model revealed impaired neurovascular interaction in genetic small vessel disease Cerebral Autosomal Dominant Arteriopathy with Subcortical Infarcts and Leukoencephalopathy

Introduction Cerebral Autosomal Dominant Arteriopathy with Subcortical Infarcts and Leukoencephalopathy (CADASIL) is the most common genetic small vessel disease caused by variants in the NOTCH3 gene. Patients with CADASIL experience recurrent strokes, developing into cognitive defect and vascular dementia. CADASIL is a late-onset vascular condition, but migraine and brain MRI lesions appear in CADASIL patients as early as their teens and twenties, suggesting an abnormal neurovascular interaction at the neurovascular unit (NVU) where microvessels meet the brain parenchyma. Methods To understand the molecular mechanisms of CADASIL, we established induced pluripotent stem cell (iPSC) models from CADASIL patients and differentiated the iPSCs into the major NVU cell types including brain microvascular endothelial-like cells (BMECs), vascular mural cells (MCs), astrocytes and cortical projection neurons. We then built an in vitro NVU model by co-culturing different neurovascular cell types in Transwells and evaluated the blood brain barrier (BBB) function by measuring transendothelial electrical resistance (TEER). Results Results showed that, while the wild-type MCs, astrocytes and neurons could all independently and significantly enhance TEER of the iPSC-BMECs, such capability of MCs from iPSCs of CADASIL patients was significantly impaired. Additionally, the barrier function of the BMECs from CADASIL iPSCs was significantly decreased, accompanied with disorganized tight junctions in iPSC-BMECs, which could not be rescued by the wild-type MCs or sufficiently rescued by the wild-type astrocytes and neurons. Discussion Our findings provide new insight into early disease pathologies on the neurovascular interaction and BBB function at the molecular and cellular levels for CADASIL, which helps inform future therapeutic development.
Acetylcholine Biosensor Based on Dendrimer Layers for Pesticides Detection

We tested a new design of an enzyme biosensor based on acetylcholinesterase (AChE) and choline oxidase (ChO) immobilized on the supported monomolecular layer composed of poly(amidoamine) (PAMAM) dendrimers of the fourth generation (G4) mixed with 1-hexadecanethiol (HDT). The resulting enzymatic activity, measured amperometrically, was substantially depressed in the presence of the organophosphate pesticide dimethyl-2,2-dichlorovinylphosphate (DDVP, Dichlorvos), carbamate pesticides carbofuran and carbamate drug eserine. The detection limits (1.3×10−3 ppb for DDVP, 0.01 ppb for carbofuran and 0.03 for eserine) were considerably lower than so far reported for AChE based amperometric and potentiometric sensors. The relative simple protocol of biosensor preparation, high sensitivity and stability is very promising for determination of environmental pollutants in field conditions.
A molecular dynamics study of methanol near the liquid–glass transition

Molecular dynamics simulations of supercooled liquid and glassy methanol are presented, based on an intermolecular potential derived from liquid data. In the supercooled liquid, atom–atom distribution functions for the methyl groups reveal a split first peak that might be observed with diffraction experiments. The nature of the hydrogen‐bonded network has been characterized. The fraction of nonbonded molecules is shown to obey an Arrhenius law, with an activation energy similar to that derived from the hydrogen bond lifetimes. The temperature dependence of the self‐diffusion coefficient has been analyzed in detail, along with the behavior of the van Hove self‐correlation function, the incoherent‐structure factor, and orientational correlation functions for intramolecular OH and OC bond vectors. A brief discussion of the collective dynamics is given for the supercooled liquid.
Dynamic viscoelastic behaviour of low-molecular-mass polystyrene melts

Measurements have been made of the viscoelastic properties of a range of low-molecular-mass polystyrenes each having a narrow molecular mass distribution. Several experimental techniques using alternating shear have been employed covering the frequency range 10-2 Hz to 450 MHz and at temperatures from the glass transition temperature to Tg + 80 K. The equilibrium (limiting low-frequency) compliance, Je, and the limiting high-frequency compliance, », have each been determined as a function of temperature. Jw is found to be independent of molecular mass at any given value of T— Tg. The sample of molecular mass 580 shows a behaviour closely similar to that of non-polymeric supercooled liquids. Samples of molecular mass above 1100 show distinct polymeric behaviour as an additional lowfrequency contribution to the complex shear modulus which can be accounted for by summation over a limited number of Rouse modes of the unentangled polymer molecule. This, combined with the ‘liquid-like’ behaviour of short elements of the polymer chain, gives calculated curves which are in good agreement with experimental results. An alternative analysis describes the complete behaviour by a single equation for the complex compliance of the form J*(jw) = J∞+1/1wn+Jr/(1+jwTr)B, where Jr is the retardational compliance. It is not possible to distinguish between these two approaches on the basis of the present data. At temperatures above Tg + 40 K measured values of Je are in agreement with calculations based upon the Rouse equations, which can therefore be used as a basis for predicting the observed behaviour both as regards the equilibrium properties and over the relaxation region.
Dissolution kinetics of sorbents and effect of additives in wet flue gas desulfurization

Abstract Flue gas desulfurization (FGD) technology has been adopted by a number of power stations for the removal of sulfur dioxide (SO2) from flue gas. The wet FGD system is the most commonly used process because of high SO2 removal efficiency and because of the availability of the sorbent used. This paper emphasizes the wet FGD process and the different types of sorbents used. Sorbent dissolution in the wet FGD process plays a significant role in the overall performance of the system. Factors such as temperature, solid-to-liquid ratio, pH, particle size, and additives can be optimized to improve the dissolution rate in the wet FGD system. Additives such as organic acids and inorganic salts can improve the dissolution rate and the desulfurization efficiency of the sorbent. Dissolution kinetics gives an understanding of the effects of reaction variables on the dissolution rate. The dissolution process is a heterogeneous reaction system consisting of fluid reactants and solid particles. This is best described using the shrinking core model that considers a reducing solid particle size as the reaction takes place.
Cold water immersion of the hand and forearm during half-time improves intermittent exercise performance in the heat

The present study aimed to investigate the effect of cold water immersion of the hand and forearm during half-time (HT) on intermittent exercise performance and thermoregulation by imitating intermittent athletic games in the heat. In a randomized crossover design, 11 physically active men performed the first half (first and second block) and second half (third and fourth block) intermittent cycling exercise protocol, which consisted of a 5-s maximal power pedalling (body weight × 0.075 kp) every minute separated by 25-s of unloaded pedalling and rest (30 s) in the heat (33°C, 50% relative humidity). The two-halves were separated by a 15-min HT. During HT, the participants were assigned to the CON (sedentary resting) or COOL (immersion of hands and forearms in cold water at 15–17°C) condition. The mean power output in the second half was significantly greater (third and fourth block: p < 0.05) in the COOL than in the CON condition. Moreover, there was a significant decrease in the rectal (0.54 ± 0.17°C, p < 0.001) and mean skin (1.86 ± 0.34°C, p < 0.05) temperatures of the COOL condition during HT. Furthermore, the heart rate (16 ± 7 bpm, p < 0.05) and skin blood flow (40.2 ± 10.5%, p < 0.001) decreased at the end of HT in the COOL condition. In the second half, thermal sensation was more comfortable in the COOL condition (p < 0.001). Cold water immersion of the hand and forearm during HT improved physiological and reduced perceived heat stress. Moreover, it prevented a reduction in intermittent exercise performance in the second half.
Free and Glycosidically Bound Volatiles of Pepper (Piper Nigrum L.)

Abstract Fresh green pepper berries (Piper nigrum L) were analyzed for the free and glycosidically bound aroma compounds using an Amberlite XAD-2 adsorption method followed by hydrolysis with β-glucosidase and GC and GC/MS. The major compounds identified in the free fraction were the furanoid form of trans-linalool oxide(18.6%), and α-terpineol (25.6%), while major volatile identified in the bound fraction was 3-buten-2-ol (25.8 %)
Processing and stability of carotenoid powder from carrot pulp waste

Carrot pulp waste was used as raw material for processing carotenoid powder by spray-drying, and the stability of carotenoid in the powder was studied under light and dark storage at various temperatures. The various carotenoids were analyzed by HPLC with photodiode array detection. Results showed that the most appropriate condition for processing carotenoid powder by spray-drying consists of 15% solid content of feed, with inlet air temperature of 135−145 °C and outlet air temperature of 90−100 °C. The total amount of all-trans plus cis forms of lutein, α-carotene, or β-carotene in the carotenoid powder decreased with increasing storage time and temperature, and the degradation rate of each fits the first-order model. The major cis isomers formed in the dark were 13-cis-α-carotene and 13-cis-β-carotene, whereas 9-cis isomers of both α- and β-carotene predominated under light. A high correlation was also observed between color changes and carotenoid content. Keywords: Carotenoid powder; carrot pulp waste;.
Effect of partial void filling on the transport properties of NdxCo4Sb12 skutterudites

Polycrystalline samples of the partially filled skutterudites NdxCo4Sb12 have been prepared and characterized by x-ray powder diffraction and differential thermal analysis. The saturation limit of the Nd void filling in CoSb3 was found to be around 13%. All samples decompose incongruently at a temperature of 1149 ± 6 K. Room temperature Hall measurements show that each Nd atom donates approximately 0.8 electrons, which is significantly less than the Nd oxidation state (3+). The temperature dependence of the electrical and thermal transport properties has been measured over the range of 11–700 K. The electrical resistivity and absolute value of the Seebeck coefficient decrease with increasing Nd content and for samples with x > 0.02 the temperature dependence is typical of heavily doped semiconductors. Filling CoSb3 with Nd causes a rapid initial decrease in the lattice thermal conductivity with a minimum at the composition Nd0.1Co4Sb12. Nd-filled skutterudites exhibit the lowest value of the lattice thermal conductivity in comparison with other partially filled skutterudites at x < 0.1, which could be attributed to a smaller radius of Nd than that of other filling elements. At high temperature the ZT value of the Nd-filled skutterudites is limited due to intrinsic conduction caused by the relatively low carrier concentration. The effect of the partial Nd filling on the transport properties of the filled skutterudite compounds is discussed in the context of potential thermoelectric materials.
Quantitative Measurement of Polymer Compositions by NMR Spectroscopy:Targeting Polymers with Marked Difference in Phase Mobility

A novel scheme that combines the cross-polarization (CP) with a single-pulse (SP) experiment is developed to quantitatively analyze compositions of multiphase polymers with marked difference in phase mobility. The CPSP method is able to record both CP and SP spectra in one experiment and avoid excessive long relaxation delay, saving considerable experimental time. The quantification of CP spectrum is done by measuring the enhancement factor of CP with a reciprocity relation, while the quantification of SP is derived directly from the Boltzmann distribution in thermo equilibrium. The relative mole composition obtained from a poly(styrene)−poly(isoprene) diblock copolymer matches well with the known value.
Flours and Instant Soup from Tilapia Wastes as Healthy Alternatives to the Food Industry

Department of Food Technology, Faculty of Veterinary Medicine, University Federal Fluminense, Vital Brazil Filho 64, zip code: 24230-340, Niteroi, Rio de Janeiro, Brazil Faculty of Veterinary Medicine, Universidad Nacional Mayor de San Marcos, Av. Circunvalacion Cdra. 28 s/n, P.O, zip code: 03-5137, San Borja, Lima, Peru Food Technology, National Institute of Research Amazonia, Av. Andre Araujo, 2936 INPA/CPTA, zip code: 478, Aleixo, Manaus, Brazil
A Study on the Microhardness of Organic Molecular Solids

An extensive study of the variation of microhardness with load in a large number of crystals of some organic molecular solids has been carried out. The plots of hardness versus load show peaks at specific loads and these have been attributed to the different slip systems in these crystals. These slip systems are in accordance with the crystal structure of these crystals and are dependent on the shape and way the molecules are geometrically deposed in the unit cell of the crystals.
EXCESS GIBBS ENERGY FOR THE BINARY MIXTURES OF NITROBENZENE WITH SOME HYDROCARBONS AT 94.95 KPA

Bubble point temperatures at 94.95 kPa, over the entire composition range, are measured for the binary mixtures of nitrobenzene with: cyclohexane, n-hexane, n-heptane, n-decane, and o-, m-, and p-xylenes, using a Swietoslawski-type ebulliometer. Liquid phase composition versus bubble point temperature measurements are well represented by the Wilson model. Computed values of the excess Gibbs energy are presented and discussed.
The Submillimeter-wave Spectrum of the Formaldehyde Isotopomer H2C18O in its Ground Vibrational State

Abstract The ground state rotational spectrum of H2C18O has been studied between 485 and 835 GHz with a sample of natural isotopic composition. Additional lines have been recorded around 130 GHz and near 1.85 THz, using a recently developed far-infrared laser-sideband spectrometer. The accurate new line frequencies were fit together with previously published data to obtain greatly improved spectroscopic constants. Both Watson's S and A reduced Hamiltonians have been employed yielding the rotational constants AA = 281 961.215 (82), BA = 36 902.275 51 (36), CA = 32 513.405 89 (36), AA = 281 961.371 (82), BA = 36 904.173 32 (91), and CA = 32 511.524 65 (86) MHz, respectively.
Electronic Structure and Physical Properties of ABC2 (A = Zn, B = Si, Ge, Sn, and C = P, As) Ternary Pnictide Semiconductors

Band structure calculations of ABC 2 (A = Zn, B = Si, Ge, Sn, and C = P, As) ternary pnictides performed using the semi-relativistic 'tight binding linear muffin tin orbital' (TB-LMTO) method within local density approximation under ambient and high pressures are reported here. The energy gap at ambient pressure is found to be direct in all the cases and the nature of the gap crucially depends on the manner in which the d electrons of atom A are treated. The equilibrium lattice constants, the bulk modulus, its first derivative and the metallisation volume obtained from the total energy calculations are also reported. More generalized equations connecting cell volume (V 0 ) and microhardness (H) as well as V 0 and melting point (θ m ) for pnictides are established, by use of which the values of H and θ m for some pnictides are predicted for the first time in cases where experimental values are not known.
The effect of organic vapours on the permittivity of a co-ordination polymer Langmuir-Blodgett film

The sensitivity of Langmuir-Blodgett (LB) films of the co-ordination polymer poly(CuMBSH) to organic vapours has been investigated using electrical impedance spectroscopy. The films were exposed to benzene, ethanol, acetonitrile and water vapours. In all cases, a reversible change in the capacitance and conductance of the LB film was observed. The effects of water vapour are shown to be different from those observed with the organic vapours.
Spectrofluorimetric determination of boron in plants with quinizarin-2-sulphonic acid

A simple and sensitive method for the determination of boron by spectrofluorimetry with quinizarin-2-sulphonic acid is proposed. The fluorescence intensity of the complex formed in concentrated sulphuric acid is developed in 15 min and there is no need for heating. The excitation wavelength is 522 nm and emission is measured at 578 nm. The detection limit is 6 ng ml–1. A study was made of the influence of several ions as potential interferents. The only interferences, produced by nitrate and fluoride, can be adequately eliminated. The method has been satisfactorily applied to the determination of boron in plants.
The crystal structure of 1,1‐cyclobutanedicarboxylic acid at 20 K

The structure is disordered at room temperature, with atom C3 (Cγ) of the cyclobutane ring occupying sites on each side of the plane of the other three ring atoms. At 20 K, the structure is ordered. The space group is P21/c with Z=4; the unit cell dimensions at 20 K are a=5.983(2) A, b=10.374(4) A, c=10.917(3) A, β=101.19(3)°, V=664.8(4) A3. The average Cα–Cβ bond length, 1.560 A, is longer than the average Cβ–Cγ bond length, 1.548 A, and the internal ring angles are all acute, with that at Cα, the smallest, 88.52°, those at Cβ intermediate, average 89.11°, and that at Cγ, the largest 89.35°. The cyclobutane ring deviates only slightly from mm symmetry, with Cγ displaced from the CαCβ plane by 0.40 A. The average C=O and C–OH bond lengths in the carboxylate groups are 1.223 and 1.323 A, with each acid group hydrogen bonded to another acid group through an inversion center (O⋅⋅⋅O contacts, 2.65 A, on average). Examination of subtle differences in structural parameters suggests that substituent effects on c.