Miracle-dz/UniFAR-FTUs huggingface dataset:
Docking of Phytochemicals to the Peroxisome Proliferator-Activated Receptor-Gamma Ligand Binding Domain

In this study, the interaction between the phytochemical molecules - piperine and pipernonaline - and the ligand binding domain of the peroxisome proliferator-activated receptor-Î³ is investigated at a theoretical level by using the AutoDock software, which is a program that allows docking of molecular ligands to receptor macromolecules. The docking results show that the ligandreceptor complexes are formed through hydrogen bond interactions. The hydrogen bonds involve oxygen atoms in the piperine and pipernonaline ligands as hydrogen bond acceptors and hydrogen atoms from =NH or -NH groups of the amino acid residues in the receptor as hydrogen bond donors. Â 2
Use of Partial Least Squares Regression and Multidimensional Scaling on Aroma Models of California Chardonnay Wines

The aroma models of California Chardonnay wines were developed and evaluated using multivariate statistical procedures to investigate the sensory significance of odor-active (OA) compounds previously screened by gas chromatography/olfactometry. Partial least squares regression (PLSR) analysis was used to find the relevant combinations of OA compounds, representing aroma properties of wines determined by descriptive analysis. To test the ability of combinations of OA compounds to reproduce the aromas of wines, the four wines with the most different aromas by descriptive analysis were examined. Two combinations of OA compounds determined by PLSR and sensory testing were added to a neutral base wine at the concentrations found in the original wines. By similarity rating, the aromas of the original wine, the base wine, and two spiked aroma models were compared pair-wise. Similarity data were analyzed by multidimensional scaling. For one wine intense in fruit-related aroma attributes, addition of OA compounds produced an aroma more similar to the original wine than to the base wine. For the other three wines, although the spiked aroma models differed from the neutral base wine, none was more similar to the original wine than to the base wine, suggesting the importance of unidentified compounds.
Selectivity in the hydroxyapatite synthesis from eggshell using different thermal treatments

Abstract. Hydroxyapatite can be obtained, selectively, from eggshells using different thermal treatments. The thermal treatment controls, to a large extent, the efficiency of the chemical reaction to produce this particular inorganic phase. Different calcium phosphate phases can be obtained just by changing the thermal treatment. Particularly, it is possible to synthesize Hidroxyapatite and Whitlockita in different proportions by adjusting the heating rate of the reacting compounds.
Experimental convective heat transfer studies in a turbulent flow regime using alumina-water nanofluids

The present work investigates forced convective heat transfer characteristics of alumina-water nanofluids in a turbulent flow regime. Nanofluids are dilute colloidal suspensions with nano-sized particles ( < 100 nm) dispersed in a basefluid. The thermal conductivity values are measured by a steady state method, using a guarded hot plate (GHP) apparatus customized for liquids. The forced convective heat transfer characteristics are evaluated with the help of a test loop maintained in a constant heat flux condition. Controlled experiments under a turbulent flow regime are carried out using four particle concentrations (0.5vol%, 1vol%, 2vol% and 4vol %). The experimental results show that, the thermal conductivity of nanofluids increases with an increase in particle concentration and closely follow effective medium theories. However, the enhancement of heat transfer coefficients in the turbulent regime is observed to be within the measurement uncertainty.
Preliminary study of the organic matter of Colorado oil shale

Samples of air-dried oil shale from Grand Valley (Colo.) were extracted with carbon disulfide. The shale residue was then heated at 300/sup 0/C for 4 hours followed by extraction with carbon disulfide to remove soluble material. This process was repeated a number of times. After the first two heating periods, the temperature was raised to 325/sup 0/C, and for the seventh period the temperature was increased to 350/sup 0/C. After 16 heating periods, when no further bitumen was formed, the temperature was raised to 375/sup 0/ and 400/sup 0/C for two additional periods. The final residue was slowly distilled; and the water, gas, spent shale, and oil were determined. A comparable air-dried, raw-shale sample was distilled, and analyses of the products were determined for comparison. Bitumens formed at 300, 325, and 350/sup 0/C were combined in proportions based on percent yield and were distilled to dryness. The series of treatments resulted in a gradual but definite change in the shale. The shale gradually darkened upon heating, and the final residue was black and friable. Small quantities of gas were evolved and had a sulfurous odor. Water was continually evolved, but no evidence of volatile oil was observed. It was possiblemore » to convert all oil-forming constituents of the Colorado shale to a soluble product without producing volatile oil. Indications were that conversion of kerogen to a soluble product resembled slow ''cracking'' rather than depolymerization,and the soluble bitumen may be formed at temperatures as low as 200/sup 0/C (very slowly). These results disagree with conclusions by McKee and Lyder that soluble bitumen is formed at a definite temperature between 400/sup 0/ and 410/sup 0/C. Within certain limits, the amount of bitumen produced varied almost directly with the time of heating. « less
TRANSFORMATION OF THE OCTAGONAL QUASI-CRYSTAL INTO THE BETA-MN-TYPE CRYSTALLINE-STRUCTURE

Abstract A series of electron diffraction patterns displaying continuous transformation of the octagonal quasicrystal into the β-Mn type structure were obtained in a rapidly quenched Cr-Ni-Si alloy. This transformation is interpreted in terms of a gradual introduction of short-range periodical translational order to the octagonal quasicrystal. The presence of nuclei of the β-Mn type structure in the octagonal quasicrystal and the short-range periodical translational order in it have been observed by means of high-resolution electron microscopy.
Synthesis of polyethyleneimine (PEI) and β‐cyclodextrin grafted PEI nanocomposites with magnetic cores for lipase immobilization and esterification

BACKGROUND Fabrication of nanocomposites with a magnetic core and their applications for enzyme immobilization has been introduced as an intresting trend during recent decades. The present study described the synthesis of polyethyleneimine (PEI) and β-cyclodextrin grafted PEI nanocomposites with magnetic cores and their applications for lipase immobilization. Fe3O4 magnetic nanoparticles (MNPs) were prepared by co-precipitation of Fe (III) and Fe (II) ions and then coated with polyethylenimine and/or hydroxyapatite/polyethylenimine, followed by grafting β-cyclodextrin onto the surface of the prepared nanocomposites. The nanocomposites were then characterized using Fourier transform infrared spectroscopy, X-ray diffraction, thermogravimetric analysis, vibrating sample magnetometry, and scanning and transmission electron microscopy and consequently applied for the immobilization of lipase. RESULTS The results obtained for thermal and pH stability, reusability, and storage stability showed that the MNPs@hydroxyapatite/polyethylenimine/β-cyclodextrin was the best nanocomposite for lipase immobilization. Application of the immobilized lipase onto the selected nanocomposite for the synthesis of ethyl valerate (green apple flavor) revealed esterification rates of 79% and 62% in n-hexane and dimethyl sulfoxide, respectively, after 24 h incubation. CONCLUSION The results obtained demonstrate good stability, reusability, and potential application of immobilized lipase on magnetic nanocomposite of MNPs@hydroxyapatite/polyethylenimine/β-cyclodextrin for synthesis of ethyl valerate especially in organic medium. © 2014 Society of Chemical Industry
Sludge Granulation in UASB Digesters Treating Low Strength Wastewaters at Mesophilic and Psychrophilic Temperatures

This work reports a comparative study of the granulation process during the start-up of UASB digesters treating a diluted wastewater (500 mg COD l−1 as sucrose) at mesophilic (30°C) and psychrophilic (20°C) temperatures. The results show that the granulation process follows a similar pattern at both temperatures, complete granulation being achieved between 1 and 2 months from the start-up, at upflow superficial liquid velocities of 0.05 to 0.15 m h−1 and hydraulic retention times (HRT) of 6 to 3h. The UASB systems showed excellent stability and high treatment efficiency at HRT of 2h and organic loading rate (OLR) of 6 kg COD m−3 d−1, the percent COD removals being 95% (30°C) and 92% (20°C), while the percent COD converted to methane reached 67% (30°C) and 48% (20°C). The digester operated at 20°C maintained similar efficiencies when the OLR was increased up to 9 kg COD m−3 d−1, at an HRT of only 1.3h. The developed granules were similar in shape and size (2 to 3mm diameter), although different microbial m.
Vibrational Spectra of Chloro‐ and Bromofullerenes

Abstract Infrared and Raman scattering spectra of the chloro‐ and bromofullerenes C60Cl6, C60Br6, C60Br8, C60Br24, C70Cl10, and C70Br10 have been studied both experimentally and theoretically employing first‐principle calculations. Complete vibrational assignment for these molecules is proposed.
Selective Functionalization of 3D Matrices Via Multiphoton Grafting and Subsequent Click Chemistry

Grafting is a popular approach for adjusting the properties and functionalization of various surfaces. Conventional photoinduced grafting has been utilized on flat surfaces, porous monoliths, and hydrogels. By masking or illuminating only a portion of the sample, a certain degree of spatial and temporal control is possible, but the ability to use grafting to pattern in 3D is limited. Here, the laser‐induced photolysis of an aromatic azide compound is employed for true 3D photografting within a poly(ethylene glycol) (PEG)‐based matrix. Since the multiphoton interaction occurs only in a confined area within the laser focal spot, the localized immobilization of a selected molecule with high spatial resolution in 3D is possible. In contrast to the widely utilized chain‐growth polymerization‐based grafting, the approach is characterized by a single‐molecule insertion mechanism. Successful binding of the fluorophore is confirmed by laser scanning microscopy. To test for the presence of latent azides and to determine the suitability for additional postmodification with arbitrary functional groups, the sample is further subjected to copper‐catalyzed alkyne click‐reaction conditions. The described 3D photografting method is simple, highly efficient, and universal. The presented results demonstrate the great potential of multiphoton‐induced grafting for 3D site‐specific functionalization.
Size effect of cubic ZrO2 nanoparticles on ionic conductivity of polyethylene oxide-based composite

A solvent free solid composite polymer electrolyte (SCPE) film consisting of high molecular mass polyethylene oxide (PEO) with sodium perchlorate (NaClO4) as electrolytic salt and cubic zirconium oxide (ZrO2) nanoparticles as the filler has been prepared by solution casting technique to influence the transport properties. X-ray diffraction and Fourier transform infrared spectroscopy confirm the formation of the SCPE film, whereas atomic force microscopy reveals the presence of a network of interconnected nanoparticles forming uniform surface feature of relatively low roughness. The highest ionic conductivity (σ = 6.96 × 10-5 S-cm-1) for PEO25 - NaClO4 with 5 wt. % ZrO2 nanoparticles of the smallest size 4.5 nm is an order of magnitude higher than the pure PEO25 - NaClO4 at room temperature. The conductivity enhancement is due to the creation of additional sites and favorable conduction pathways for ionic transport through Lewis acid-base type interactions between the polar surface groups of the ceramic fi.
Structural transitions in ballistic aggregation simulation of thin‐film growth

Computer simulations of thin‐film growth were performed by random ballistic aggregation of hard two‐dimensional disks. A simple model incorporating sputtering, surface relaxation, and redeposition of sputtered atoms was used to simulate the effects of ion bombardment during growth. Without ion bombardment the deposits had a voided columnar structure typical of a zone 1 growth. With increasing bombardment flux, a densification of the deposit and an elimination of continuous voids were observed. These results reproduce the general features of a bombardment induced microstructural transition from zone 1 to zone T, and also demonstrate that redeposition of sputtered atoms is essential to this transition.
Effectiveness of Using Advertisement in Improving Writing Skills among the Islamic Senior Higher School’s Students

: This study analyzes the effectiveness of using advertisement in improving the writing skills of students at the Islamic State Senior High School, Madrasah Aliyah Negeri (MAN) 1 Langsa, Aceh Province, Indonesia. To gather the data, the interviews are conducted with selected lecturers and students and then qualitatively analyzed. The analysis was conducted through three steps; data reduction, data display, and conclusion. The study found that the students were glad, enthusiastic, and motivated in writing lessons by using advertisement. The use of advertisement in teaching has improved students’ ability in writing skills. However, some students faced difficulties in expressing their ideas in writing lessons due to the lack of vocabulary. Based on these findings, it is suggested that all teachers should use advertisement intensively in their teachings to further enhance the writing skills of their students.
Selective extraction of toxic heavy metals and biological activity studies using pyrimidylthioamide functionalised calix[4]arene

The current study comprises synthesis of pyrimidylthioamide derivatized calix[4]arene (5), and its comparative liquid–liquid extraction properties with the compound 4 towards the selected transition metal ions (Cu2+, Co2+, Ni2+, Pb2+, Hg2+ and Cd2+) were investigated. Experimental results revealed that the compound 5 shows better efficiency and affinity for Pb2+ and Hg2+ ions as compared to compound 4. The antibacterial and antifungal effects of compound 5 were also investigated on various bacteria and fungi. It has been observed that compound 5 has some effects against Salmonella typhimurium NRRLB 4420, Bacillus cereus ATCC 11778, Staphylococcus aureus NRRL B767 and Bacillus subtilis NRS 744.
Biomass Production and Phosphorus Use Efficiency in Two Tithonia diversifolia (Hemsl.) Gray Genotypes

Little information exists on the phosphorus (P) use efficiency of Tithonia diversifolia under varying levels of soil P availability. This study evaluated biomass production, changes in tissue P concentration, P uptake, and P uptake and utilization efficiencies in a Costa Rican and Colombian T. diversifolia genotype when 0, 0.3, 5, and 30 mg P g−1 were available. Biomass, root length and tissue P concentration increased significantly (P < 0.05) with increasing levels of P availability and with time. Phosphorus uptake (mg plant−1) was significantly higher (P < 0.05) at 30 mg P g−1. Phosphorus uptake (mg P mg−1 Pf) and utilization (mg mg−1 P) efficiencies were greatest at 0.3 and 5 mg P g−1. Differences between genotypes showed that T. diversofilia from Colombia had a significantly higher (P < 0.05) biomass, tissue P concentration, root length, and a more effective uptake and utilization of P when availability of this nutrient was low.
Studies of jet fuel thermal stability and oxidation using a quartz crystal microbalance and pressure measurements

The thermal stability of aircraft jet fuels was measured in real time with a quartz crystal microbalance (QCM) at 140 C. Qualitative data on the oxidation of these fuels was also obtained by monitoring the system pressure during thermal stressing. The system was operated at relatively low oxygen availability (1 atm air) which more closely approximates the oxygen availability of flowing fuel tests and real fuel systems than previous work. The high sensitivity and good reproducibility of the QCM permitted deposition measurements under unaccelerated conditions (i.e., relatively low temperature and oxygen availability). Correlation of oxidation and deposition behavior provided insight into the deposition and oxidation processes.
Antioxidant Evaluation of Romasanjanana Lepa- A Compound Formulation for Indralupta

Alopecia Areata (AA) is the common form of hair loss affecting the quality of life of many patients. In Ayurved, loss of hair is coined as ‘ Indralupta ’ described in Kshudra Rogas. Vata Pitta Kapha Dosha along with the vitiation of Rakta is responsible for pathophysiology of Indralupta whereas, according to modern science, Alopecia areata is a tissue-restricted autoimmune disease. Therefore it is important to evaluate the role of antioxidant in the treatment. Ayurveda has advocated Lepa in Indralupta . Therefore a compound formulation consisting of leaf of Karanja , fruit of Kapittha , Kasisa and Hastidant Mashi was formulated following standard guideline. To evaluate the antioxidant activity in the compound formulation, it was subjected to Total phenolic content by Folin’s reagent, Antioxidant by DPPH(1,1-diphenyl-2-picrylhydrazyl), Antioxidant by FRAP (ferric reducing antioxidant power), total flavonoid content, and assessment of phenolic compound by HPLC method on distilled water, methanolic and ethanolic extract of the formulation. Result of the study showed maximum Total phenolic content in distilled water extract, whereas total flavonoid was maximum in methanolic extract, Antioxidant by DPPH was maximum (85.24±0.30) in distilled water extract. Whereas by FRAP method, it was maximum (0.017±0.02) in methanolic extract. Total phenolic content was highest in ethanolic extract.
Cyclometalated Iridium Complexes as Highly Active Catalysts for the Hydrogenation of Imines.

A robust cyclometalated iridium catalyst has been developed for highly effective hydrogenation of imines. With very low catalyst loading (down to 0.005%), good to excellent yields have been achieved for a range of substrates in a short reaction time under mild conditions, providing an easy, efficient protocol for making amines.
REVIEW ARTICLE: Ultra-thin epitaxial films of graphite and hexagonal boron nitride on solid surfaces

In this article, we have reviewed the recent progress of the experimental studies on ultra-thin films of graphite and hexagonal boron nitride (h-BN) by using angle-resolved electron spectroscopy together with other techniques. The fundamental properties of these high-quality films are discussed on the basis of the data on dispersion relations of valence electrons, phonon dispersion etc. The interfacial orbital mixing of the -state of the monolayer graphite (MG) with the d states of the reactive substrates is the origin for the phonon softening, expansion of the nearest-neighbour C - C distance, modification of the -band, low work function, and two-dimensional plasmons with high electron density, etc. In the cases of weak mixing at the interface between the MG and relatively inert substrates, the observed properties of the MG are very close to the bulk ones. In contrast to the case for MG, the interfacial interaction between the h-BN monolayer and the substrate is weak.
The low-angle [011] tilt boundary in germanium II. Theoretical analysis of observed configurations and stability

Abstract A theoretical analysis of grain-boundary stability and of the equilibrium positions of dislocations in all types of observed structures has been carried out using the method of Key and Saada (1976). It is concluded that for medium angles of tilt (θ = 2° to 5°), the symmetric position, i.e. the {022} grain-boundary plane (G.B.P.), is unstable. Furthermore the {211} G.B. P. is always the position of minimum energy. A superposition method has been developed to measure precisely the splitting separation of partial dislocations. The intrinsic-fault energy deduced from high-resolution observation, is equal to 100 erg/cm2. The extrinsic-fault energy has been estimated to be of the same order of magnitude as this or lower. Although the core structure of dislocations is not yet completely determined, all our results are consistent with qualitative arguments on core energy based on open bonds; it explains why the sessile edge dislocation is not split.
Self-assembly of small molecules: An approach combining electrostatic self-assembly technology with host–guest chemistry

A fluorescence probe study, surface tension and dye solubilization tests indicate that the water-soluble calixarene, 5,11,17,23,29,35,41,47-octosulfonato-49,50,51,52,53,54,55,56-octododecyloxycalix[8]arene (18-C12) acts as a “unimolecular” micelle in water. By forming guest–host-type complexes with 18-C12, lipophilic dyes, such as methyl yellow (MY), p-hydroxyazobenzene (HAB) and 1-(p-phenylazophenylazo)-2-naphthol (Sudan III), dissolve in aqueous solution. By dipping a charged substrate in the 18-C12–dye solution and a cationic polyelectrolyte solution alternately, these small molecular dyes were successfully self-assembled into multilayer films.
Studies of Tautomerism in 2-Hydroxynaphthaldehyde Schiff Bases by Multinuclear Magnetic Resonance

Abstract The tautomerism in a Schiff base formed from 2-hydroxynaphthaldehyde and p-methyl aniline has been investigated using multinuclear magnetic resonance techniques. 1H and 13C resonances have been assigned and chemical shifts tabulated. The proportions of the tautomers have been obtained from 1JNH both from direct 15N NMR and from 1H detected 15N spectroscopy and from 3JCH-NH coupling constants and these have been supported by UV spectroscopic measurements. The temperature and solvent dependence of the equilibrium have been investigated and the ketoamine tautomer shown to have a lower free energy than the phenolimine tautomer in CDCI3 solution by approximately 1 KJ.mol−1 at 273K. ΔH and ΔS have been determined from the temperature dependence of the equilibrium constant. The 13C chemical shifts of some of the carbons are very dependent on the proportions of the tautomers and can be used to estimate tautomeric ratios in solvents where no couplings are observed because of exchange processes.
The cubic and other structural forms of ice at low temperature and pressure

Deposits have been prepared by injecting water vapour on to a base at low temperatures in an electron-diffraction camera. Three types of diffraction patterns are found, depending on the temperature of the base. Below —140°C diffuse rings are obtained, between —140 and —120°C a sharp ring pattern characteristic of the diamond-type cubic pattern, and above —100°C the normal hexagonal pattern of ice also in the form of sharp rings. Deposits were also formed from the residual vapour in the camera, the method originally used by König. It is found that these deposits evaporate at a much higher temperature than those produced by injection, which suggests that these deposits are associated with some form of contamination. Experiments were also carried out with heavy water. The results are almost identical with those for ordinary water. The same three structural forms are produced under similar conditions, at temperatures which are slightly higher than those for ordinary water.