Miracle-dz/UniFAR-FTUs huggingface dataset:
Natural acetylenes. Part XVIII. Some allenic polyacetylenes from basidiomycetes

The isolation, characterisation, and structure determination of ten polyacetylenes, including seven new allenic-diactylenes, from five Basidiomycete fungi (Cortinellus berkeleyanus, Odontia bicolor, Flammula sapinea, Daedalea juniperina, and the unidentified fungus B285) are described. The new allenic-diacetylenes are (a) HCC·CC·CHCCH·[CH2]n·OH (n= 1, 3, and 4); (b) HCC·CC·CHCCH·CH(OH)·[CH2]n·OH (n= 2 and 3); (c) HCC·CC·CHCCH·CH2·CH(OH)·CH2·CH2·OH; and (d) CH3·CC·CC·CHCCH·CH2·CH2·OH. The diols (b; n= 2) and (c) were conveniently purified and examined as their isopropylidene derivatives.With the alcohols (a; n= 3 and 4), base-catalysed isomerisation, presumably intramolecularly assisted by the alkoxide anion, unexpectedly leads to disubstituted triacetylenic alcohols, CH3·(CC)3·[CH2]n·OH. The sign of the very large optical rotations of these metabolities probably indicates the absolute configuration of the allene grouping.
Lattice Models of Hard‐Core Molecules with Attractions: The Phase Diagram

Two different lattice models of hard‐core molecules with attractions are discussed. Both of them refer to a square lattice, and the excluded range around a molecule covers first‐, second‐, and third‐neighboring sites. For Model I the attractive range corresponds to fifth neighbors only; for Model II it includes fourth neighbors as well as fifth neighbors, with a slightly more pronounced attraction on fourth neighbors. The exact properties of finite lattices 10 × ∞ are investigated by the matrix method for both models, and it is shown that they exhibit (at least) two phase transitions in some temperature range. These transitions are apparently first‐order ones and seem to correspond to the gas–liquid and fluid–solid phase changes. Model I leads to a rather unphysical phase diagram similar to that of helium. On the other hand, Model II gives a phase diagram essentially similar to the one observed for simple classical substances.
Solid Dispersion - A Strategy for Improving the Solubility of Poorly Soluble Drugs

Poor water solubility is the major drawback for the various types of drugs and many approaches have been introduced for the solubility enhancement of such drugs. Solid dispersion is one of the techniques adopted for the formulation of such drugs and various methods are used for the preparation of solid dispersion like kneading method, solvent evaporation method, supercritical method, fusion method. Solid dispersion is generally prepared with drug which is having poor aqueous solubility and hydrophilic carrier. In solid dispersion particle size of drug is reduced or a crystalline pure drug is converted into amorphous form and hence the solubility of drug is increased. Polymers incorporated in solid dispersion technologies are usually hydrophilic in nature and also showing compatibility with the drug to enhance the drug solubility. The present article reviews the basic concept about solid dispersion, various types of solid dispersion, criteria of solvent selection, the methods of preparation, characterization, their advantages, limitations, applications, future prospect and various types of marketed preparations.
Spectroscopic, Electrochemical, and Photochemical Studies of Self-Assembled via Axial Coordination Zinc Porphyrin−Fulleropyrrolidine Dyads†

Spectroscopic, redox, and photochemical behavior of self-assembled donor−acceptor dyads formed by axial coordination of zinc tetraphenylporphyrin, (TPP)Zn, and fulleropyrrolidine bearing either pyridine or imidazole coordinating ligands were investigated. The UV−vis, 1H NMR, and ESI-mass spectral studies, as well as computational studies, revealed supramolecular 1:1 dyad formation between the electron donor [(TPP)Zn] and the electron acceptor, fulleropyrrolidine entities. The determined formation constant K values followed the order o-pyridyl ≪ m-pyridyl ≃ p-pyridyl ≪ N-phenyl imidazole entities of the fulleropyrrolidine. The evaluated thermodynamic parameters revealed stable complexation with complex dissociation enthalpies ranging between 26 and 32 kJ mol-1. The 1H NMR studies revealed axial coordination of the pyridine or imidazole ligands to the central zinc of (TPP)Zn, while the ESI-Mass spectral studies performed in CH2Cl2 matrix revealed the expected molecular ion peak of the self-assembled dyads.
Co-crystallisation of benzoic acid with sodium benzoate: the significance of stoichiometry

Currently the synthesis of co-crystals is receiving considerable attention. We studied co-crystallisation of benzoic acid with sodium benzoate in different ratios and with different crystallisation techniques. A crystalline co-crystal, composed of two equivalents of benzoic acid and one equivalent of sodium benzoate (2 HBz·1 NaBz) could be identified and structurally characterised. By concomitant coordination of benzoate and benzoic acid the coordination needs of the cation could be satisfied. However, even with a 2 : 1 ratio, an octahedral environment could only be realised by sharing an edge in a dimer. The dimers are connected to one-dimensional tapes which in turn are packed in a distorted hexagonal arrangement. Only with a ratio of two neutral benzoic acid ligands and one benzoate can the coordination requirements of the sodium cation and charge neutrality be assured at the same time.
The Effect of Particle Morphology on Unipolar Diffusion Charging of Silver Nanowires

We investigated the effect of particle morphology on unipolar charging of nanowires. The average diameters of silver nanowires were 32, 48, and 68 nm. Particle electrical capacitance is an important parameter that determines the mean charge per particle in a continuum regime. We predicted that a nanowire has larger electrical capacitance than a sphere, and for a nanowire, the electrical capacitance increases as its diameter decreases. The mean charge per nanowire particle was calculated with the electrical capacitance obtained from theoretical analysis as a function of electrical mobility diameter. The mean charge per particle was measured for polystyrene latex particles with an electrical mobility diameter of 100–300 nm, and silver nanowires with an electrical mobility diameter of 200–400 nm. For a given electrical mobility diameter, the mean charge per particle of a nanowire in theoretical analysis and experiments was larger than that of a sphere, and it increased as the diameter of the nanowire decreased. Our results indicate that the mean charge per particle of a nanowire is dependent on particle morphology such as the diameter and the length. Copyright 2015 American Association for Aerosol Research
Variations of molar volume and heat capacity of reactive solids of CaCl2 used for chemical heat pumps

Variations of molar volume and heat capacity of reactive solids with gas absorption/desorption have been investigated experimentally for CaCl2·nCH3NH2, CaCl2·nNH3 and CaCl2·nCH3OH, which are utilizable for driving gas-solid chemical heat pumps. Molar volume measurements were performed by the gas-displacement method, which we developed to measure the volume of reactive solids, and heat capacity measurements were performed by means of differential scanning calorimetry. Molar volume and heat capacity of a reactive solid increase proportionally with the amount of reactive gas absorbed in it. Analysis of literature data has revealed that this linear relationship holds for various kinds of hydrated and ammoniated salts, and that the increase in volume and heat capacity depends only on the amount of absorbed substance irrespective of the kind of salt.
Chemical bath deposition of CdSe and CdS nanocrystalline films: tailoring of morphology, optical properties and carrier dynamics

We review the results of our research towards tailoring morphology and optical properties of films consisting of closely‐spaced nanocrystals of CdSe and CdS whose optical band‐gap can be tuned to cover the whole visible spectral range. On basis of the obtained results, in particular of photoexcited carrier dynamics, we have proposed a microscopic model that describes well the optical properties of the films. We have also showed that the spin relaxation of electrons in these nanocrystalline films is different than that in mutually isolated nanocrystals of the same size. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Laser-controlled assembling of repulsive unimolecular micelles in aqueous solution

Laser manipulation techniques were applied to the control of molecular assembling in D2O. An amphiphilic random copolymer, which has hydrophilic and hydrophobic segments in a single chain and forms a monopolymer micelle through self-organization, is demonstrated to receive photon pressure of a focused near-infrared laser beam. Upon prolonged irradiation with the beam, a single microparticle is formed at a focal point, and it dissolves very quickly after switching off the laser beam. The behavior indicates that electrostatic repulsion between micelles is overcome by photon pressure. The assembling processes were examined as a function of irradiation time and polymer concentration and are discussed.
Coagulation of Anionically Stabilized Polymer Particles

The stability particles produced by emulsion polymerization and stabilized by the anionic surfactant sodium dodecyl sulfate, an electrosteric surfactant with a short ethylene oxide chain, or simply with sulfate end groups were studied by turbidity measurements. Results are compared to those of electrostatic stability models based on the Derjaguin−Landau−Verwey−Overbeek theory. The good agreement between experimental and theoretical data shows that the electrosteric surfactant could be described through electrostatic approaches and that the steric contributions could be neglected. This model was incorporated into a population balance model in order to describe the coagulation between particles in a stirred tank reactor in the absence of reaction. This model was validated with experiments in which coagulation between polymer particles was provoked by electrolyte addition. The decrease of the number of particles and the resulting monomodal particle size distribution were correctly described by the model, con.
Lindane adsorption isotherms interpreted in terms of interaction free energies with porous media

Lindane adsorption isotherms on silica sand and alluvial loam were investigated by batch and column experiments and related to lindane interaction free energies with the porous media. These interaction free energies were highly dependent on the physico-chemical characteristics of lindane and the porous media and could be calculated by their surface thermodynamic properties. Silica sand displayed a single adsorption domain and lindane had a linear adsorption isotherm on silica sand. In contrast, alluvial loam exhibited dual adsorption domains, which could be interpreted by two linear adsorption isotherms. For heterogeneous porous media with multiple adsorption domains, such as alluvial loam, lindane first adsorbed onto domains of high adsorption potentials. When these domains were occupied, lindane began to adsorb onto domains of low adsorption potentials.
Ghrelin Detection Using Spiegelmer‐Capture Molecules

Abstract The aim of this work was to review the development of aptamer‐based assay understanding for possible diagnostic applications. The use of new affinity ligands such as the single strand DNA is particularly suitable for large‐scale synthesis and overcomes the disadvantages of antibodies or enzymes, which are often unstable and expensive. The latest class of potential aptamers is enantiomeric aptamers composed of l‐nucleotides, the so‐called spiegelmers. Attributing to the unnatural sugars used, spiegelmers are resistant to host nucleases, exploring the possibility to work in a complex matrix‐like blood. After analyzing the strategies reported in the literature for the detection of the aptamer‐target complex formation, we reported our experience in the realization of two bioassays, based on electrochemical or colorimetric detection, using the unusual aptamer for the detection of ghrelin. This work can open interesting applications in biosensing technology. There are few analytical reports on bioassay using spiegelmers. The new field is extremely interesting, considering that these new analytical tools hold an enormous promise for a fast and simple diagnosis of genetic problems in real matrices.
Climate Change Impacts on Agriculture: Challenges, Opportunities, and AgMIP Frameworks for Foresight

Agricultural systems are currently undergoing rapid shifts owing to socioeconomic development, technological change, population growth, economic opportunity, evolving demand for commodities, and the need for sustainability amid global environmental change. It is not sufficient to maintain current harvest levels; rather, there is a need to rapidly increase production in light of a population growing to nearly 10 billion by midcentury and to more than 11 billion by 2100 (FAO, 2016; UN, 2016; Popkin et al., 2012). Current and future agricultural systems are additionally burdened by human-caused climate change, the result of accumulating greenhouse gas and aerosol emissions, ecological
New Enzymatic Colorimetric Reactions of Benzoic Acid Derivatives with ABTS [2,2′-Azino-di-(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt] in the Presence of Laccase

New enzymatic colorimetric reactions of benzoic acid derivatives with 2, 2'-azino-di-(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS) in the presence of laccase are described. These laccase-catalyzed colorimetric reactions exhibited the characteristic colors arising from a strong absorption maximum in the visible region. Using these colorimetric reactions, benzoic acids e.g., 4-hydroxy-, 3-hydroxy-, and 3, 5-diamino-benzoic acids, could be determined in micromolar amounts. These methods will offer broad applicability to those enzymatic assays which are designed to release benzoic acids.
Correlations between Penetrant Properties and Infinite Dilution Gas Solubility in Glassy Polymers: NELF Model Derivation

An analysis of the empirical correlations that relate the solubility coefficient of gases at infinite dilution in glassy polymers to penetrant properties has been performed, by considering gas sorption as a succession of three steps: condensation of the penetrant, dissolution in the equilibrium polymeric phase, and departure of the system from equilibrium. The infinite dilution solubility coefficient is obtained from the contributions of the three steps, the first two of which involve standard equilibrium thermodynamics, while the latter requires nonequilibrium considerations and is described by using the nonequilibrium lattice fluid (NELF) model. The various terms have been evaluated for several gases in polycarbonate, polysulfone, poly(phenylene oxide), and poly(methyl methacrylate). It has been found that the largest term in the expression of solubility is due to condensation, which explains the observed correlation between solubility and critical temperature, while the out of equilibrium contribution to solubility, which generally gives numerical values lower than the condensation term, is in turn more strongly correlated to the penetrant critical volume.
Sequence dependence of the circular dichroism of synthetic double‐stranded RNAs

We have synthesized and studied the CD spectra of five new double‐stranded RNA polymers: poly[r(A‐G)·r(C‐U)], poly[r(A‐U‐C)·r(G‐A‐U)], poly[r(A‐C‐U)·r(A‐G‐U)], poly[r(A‐A‐C)·r(G‐U‐U)], and poly[r(A‐C‐C)·r(G‐G‐U)]. Together with previously published spectra of seven other RNA sequences, the spectra of these new sequences provide a library sufficient to approximate the spectra of all other RNA sequences by first‐neighbor formulas and, in addition, give four spectra with which we may test the validity of first‐neighbor approximations. (1) We find that the spectra of RNA sequence isomers are very different, but that the spectra essentially do obey first‐neighbor relationships. (2) We have derived tentative first‐neighbor assignments of negative bands at about 295 and 210 nm in the CD spectra. (3) A test of spectral independence shows that among the 12 polymer spectra there are at least seven significant independent spectral shapes, one less than the eight needed to give the most accurate spectral analysis of an unknown RNA sequence for its first‐neighbor frequencies. (4) Spectra are calculated for RNAs of random base composition, approximating natural RNAs having complex sequences. (5) A T‐matrix of spectral components assigned to the first‐neighbor base pairs is derived from 10 of the spectra. This matrix allows an estimation of the CD spectrum of any other known RNA sequence or an analysis of the spectrum of an unknown sequence for its distribution of first‐neighbor base‐pair frequencies. (6) Test analyses of two of the synthetic polymers and of two natural RNAs set a probable limit on the accuracy of first‐neighbor frequency determinations using this T‐matrix. (7) Finally, we summarize in an appendix the melting temperatures for all the RNA and corresponding DNA sequences; it appears that the Tm values of both DNAs and RNAs approximately obey first‐neighbor relationships.
GAS CHROMATOGRAPHY- MASS SPECTRUM ANALYSIS OF BIOACTIVE COMPONENTS OF AGARICUS BISPORUS

Agaricus bisporus is traditionally used for curing different aliments. The present investigation was carried out to determine the possible chemical components from A. bisporus by GC-MS Technique. This analysis revealed that the extract contains 2-Norbornanone(35.32%), 1,4Methanobenzocyclodecene,tetradecahydro-(26.07%),6-Oxabicyclo[3.1. 0]hexane-3-carbonitrile(8.94%), Methanamine, N-pentylidene-(8.49%), Hexane-2,6-di(isonitrile), 1-(formyloxymethyl)-( 8.34%) .
Crystal structure of N,N,N-tris[2-(salicylideneaminato)ethyl]aminemanganese( III), Mn[N(C9H9NO)3]

C 27 H 27 MnN 4 O 3 , monoclinic, P12 1 /n1 (no. 14), a = 7.906(2) A, b = 25.609(5) A, c = 11.736(2) A, β = 96.55(3)°, V = 2360.6 A 3 , Z = 4, R gt (F) = 0.050, wR ref (F 2 ) = 0.127, T = 293 K.
Exploring the Microbiota-Gut-Brain Axis for Mental Disorders with Knowledge Graphs

Gut microbiota has a significant influence on brain-related diseases through the communication routes of the gut-brain axis. Manyspeciesofgutmicrobiotaproduceavarietyofneurotransmitters.Inessence,theneurotransmittersarechemicalsthatinflu-ence mood, cognition, and behavior of the host. The relationships between gut microbiota and neurotransmitters has received much attention in medical and biomedical research. However, the integration of the various proposed neurotransmitter signal routes that underpin these relationships has not yet been studied well. To unlock the influence of gut microbiota on mental health via neurotransmitters, the microbiota-gut-brain (MGB) axis, we gather the decentralized results in the existing studies into a structured knowledge base. In this paper, we therefore propose a novel Microbiota Knowledge Graph based on a newly constructed knowledge graph for uncovering the potential associations among gut microbiota, neurotransmitters, and mental disorders which we refer to as MiKG. It includes many interfaces that link to well-known biomedical ontologies, e.g. UMLS, MeSH, KEGG, and SNOMED CT, and is extendable by linking to future ontologies to further exploit the relationships between gut microbiota and neurotransmitters. This paper present MiKG, an effective knowledge graph, that can be used to investigate the MGB axis using the relationships among gut microbiota, neurotransmitters, and mental disorders.
Volatile components of tea-scented modern roses and ancient Chinese roses

We selected three stocks of typical tea-scented modern rose and identiﬁed 72 volatile components from ‘Lady Hillingdon’ ﬂower, 76 components from ‘Diorama’ ﬂower, and 67 components from ‘Grand Mogul’ ﬂower. By volatile components analysis of nine taxa of Rosa chinensis, we established that the main volatile component of R. chinensis var. spontanea was 1,3,5-trimethoxybenzene. We utilized the results to assess the geneology of ancient Chinese roses. Copyright © 2004 John Wiley & Sons, Ltd.
Relationship between the Content of Asphaltenes and Bases in Some Crude Oils

A strong correlation between the asphaltene content and the total base number (TBN) has been found for a set of 20 crude oils. The correlation coefficient, R2, for a polynomial fit is 0.990, over a range of TBN from 0.15 to 4.14 mg KOH/g oil and asphaltene contents of 0.4−25 mg/g oil. The higher values are for biodegraded oils. Titration of asphaltene fractions and the deasphalted oil shows that the asphaltene fractions are not in themselves bases. Extraction of bases with a formic acid/water constant boiling mixture gives recoveries of 25−37% of the original TBN, and the extracted oils still contain the remaining bases. This makes it difficult to evaluate the relevance of further characterization of the extract, which consists of molecules with molecular weights of 200−600 g/mol, with UV absorbance maxima corresponding to nitrogen heterocyclic compounds. The results suggest that the petroleum bases stabilize asphaltenes in the bulk crude oil and that acid−base interaction could be an important mechanism .
Polyester/cellulose acetate composites: Preparation, characterization and biocompatible

The biocompatibility, morphology, and mechanical thermal properties of composite materials composed of maleic anhydride-grafted polylactide (PLA-g-MA) and cellulose acetate (CA) were evaluated. Composites containing maleic anhydride-grafted PLA (PLA-g-MA/CA) exhibited noticeably superior mechanical properties due to greater compatibility between the two components. The dispersion of CA in the PLA-g-MA matrix was highly homogeneous as a result of ester formation, and the consequent creation of branched and cross-linked macromolecules, between the carboxyl groups of PLA-g-MA and hydroxyl groups in CA. The human skin dermal fibroblasts (FBs) seeded on these two novel series membranes to verify the wound dressing characterization properties. With time-dependent course, the FBs proliferation demonstrated a better increasing performance on the series membranes of PLA/CA than PLA-g-MA/CA. The immunofluorescent staining illustrated FBs with normal morphological features. The collagen amount from FBs on the PLA/CA series was 25% higher than that seeded on regular culture-plates after 7 days incubation. With CA content from 0 to 20%, the collagen amount increased apparently and up to the position of CA20%. Otherwise, with PLA-g-MA membranes, the collagen amount showed moderate stimulations. The SEM image presented secreted collagen from FBs on the PLA/CA membrane, indicating the bio-functional properties of these membranes. The above result analysis, this PLA-g-MA/CA composites has good mechanical properties and biocompatible, in the future when use adjusts the formula according to the functionality, may increase the product utility. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012
New instruments which facilitate rapid freezing at 83 K and 6 K

We have developed three instruments to freeze different biological specimens for various purposes in the easiest and most economical way: a punching device, a rapid immersion device and a device to freeze the specimens against a copper block cooled by liquid helium. Cooling rate measurements are made by a thin flat thermocouple. Freezing against a copper block cooled down to 4 K gives cooling rates 3–5 times higher than freezing by immersion into propane at 85 K.