Miracle-dz/UniFAR-FTUs huggingface dataset:
Polarizability of C60 fullerene dimer and oligomers: the unexpected enhancement and its use for rational design of fullerene-based nanostructures with adjustable properties

The high polarizabilities of fullerene and its derivatives cause peculiarities in various physical and chemical processes in fullerene-containing systems. Their polarizabilities have been found to be efficient parameters for the design of nanostructures with desirable behavior. Unfortunately, the appropriate experimental data are scarce for most of the fullerene derivatives, due to their low availability or possible dissociation. At the same time, such information may be useful for C60-based nanotechnologies. We point our attention to the fullerene dimer and oligomers, which are novel and very promising compounds for nano-applications. We have performed the first density-functional theory study on the polarizability of fullerene derivatives (C60)n (n = 1–5) to elucidate how their structure affects the polarizability. In contrast to the concept of additivity, common in physical chemistry, the mean polarizability of (C60)n nonlinearly depends on the number of fullerene cores in their molecules, i.e. it violates the additivity. Similar to the other positive deviations from additive schemes, it has been called exaltation of polarizability. This effect is a result of the interaction of the π-electronic systems of fullerene cores in (C60)n and increases with their maximal remoteness. Experimental evidence of the exaltation is discussed. Thus, it agrees well with the enhancement of the polarizability of crystalline forms of C60 compared to molecular ones measured previously. Also, we have found a strong correlation between the calculated exaltations and the chemical properties of isomeric (C60)3, (C60)2 and its derivatives observed experimentally. The predicted enhancement has not been described previously and may be widespread among various nanostructures (for example, dimers of bowl-shaped hydrocarbons or other fullerenes). Insights into possible applications of the polarizability and its anisotropy to the molecular design and molecular machinery have been provided.
Raman spectroscopy of the 10-Å phase at simultaneously HP-HT

Raman and X-ray diffraction data demonstrated that the 10-A phase is compressed metastably up to 42 GPa at room conditions and that water molecules remain between the sheets, forming hydrogen bonds (Comodi et al. , 2006). The effect of temperature on the pressure evolution of the 10-A phase, Mg 3 Si 4 O 10 (OH) 2 H 2 O, was studied by collecting Raman spectra simultaneously at high pressure (up to 27 GPa) and high temperature (up to 776 K) in electrically heated diamond-anvil cells. The Raman frequencies of all low-frequency modes (between 100 and 1200 cm −1 ) increased monotonically with pressure and slightly decreased with temperature along different isobars. The shift of the stretching bands of H 2 O was opposite with P and T increase: the frequency of the 3597 cm −1 mode decreased with pressure ( d ν /dP = −0.81 cm −1 GPa −1 ) and increased with temperature ( d ν /dT = 0.025 cm −1 K −1 ), whereas the frequency of the 3673 cm −1 mode increased with P ( d ν /dP = −1.38 cm −1 GPa −1 ) and decreased with T ( d ν /dT = −0.011 cm −1 K −1 ). The hydroxyl stretching frequency at 3623 cm −1 increased with both P and T . The FWHM of the low-frequency modes, was independent from temperature and increased linearly with pressure up to 22 GPa, where Raman signals disappeared. Reversible behaviour indicated that no major reconstructive transition, such as amorphization occurred in the pressure-temperature range investigated. Temperature strongly affected the FWHM of the 3597 cm −1 mode, which disappeared at 570 K and 9 GPa, whereas at room temperature it was followed to about 12 GPa. The broadening of the OH-stretching was modelled with a progressive pressure-induced H disordering as observed in other hydrous minerals. Thus the 10-A phase should undergo to an order-disorder phase transition at 12 GPa and room temperature. The increase of temperature reduced the pressure at which the transition occurred. The measured mode shifts were used to determine isothermal and isobaric Gruneisen mode parameters, which were significantly higher than those of talc. The low values of the average calculated intrinsic anharmonic parameters, 〈 a i 〉, of 0.52×10 −5 K −1 , indicated that a quasi-harmonic vibrational model may be used to describe the thermochemical properties of the 10-A phase. H P -H T Raman spectra indicate that the 10-A phase can host water at high P/T gradients and that it is a good candidate to transfer water in the mantle beyond the antigorite stability field.
Monte Carlo study of quantitative EPMA analysis of a non-conducting sample with a coating film

Generally, the ZAF method has been used for quantitative electron probe microanalysis (EPMA) analysis of conducting samples. However, the ZAF method is not applied to non-conducting samples with coating films, mainly because the x-ray intensity and the primary electron energy are both attenuated within the coating films. In this study, for application to the ZAF method we tried to correct the x-ray attenuation and the primary electron energy attenuation by Monte Carlo simulation. As calculation models, we selected carbon coating as a light element and gold coating as heavy element and selected four kinds of materials, Al2O3, BN, AlN and Al4C3, as non-conducting targets. After the correction we compared the calculated results and theoretical compositions. The calculated results were in good agreement with theoretical compositions. Finally, to verify the method we measured standard Al4C3 coated with gold (100 A thickness). The experimental result showed good agreement with the theoretical composition. In conclusion, we confirmed that this method is useful for the quantitative analysis of non-conducting samples with coating films. Further, by combining this method with appropriate standard compounds, we can obtain the hypothetical pure x-ray intensities of gaseous pure elements. Copyright © 2004 John Wiley & Sons, Ltd.
Brain age prediction using the graph neural network based on resting-state functional MRI in Alzheimer's disease

Introduction Alzheimer's disease (AD) is a neurodegenerative disease that significantly impacts the quality of life of patients and their families. Neuroimaging-driven brain age prediction has been proposed as a potential biomarker to detect mental disorders, such as AD, aiding in studying its effects on functional brain networks. Previous studies have shown that individuals with AD display impaired resting-state functional connections. However, most studies on brain age prediction have used structural magnetic resonance imaging (MRI), with limited studies based on resting-state functional MRI (rs-fMRI). Methods In this study, we applied a graph neural network (GNN) model on controls to predict brain ages using rs-fMRI in patients with AD. We compared the performance of the GNN model with traditional machine learning models. Finally, the post hoc model was also used to identify the critical brain regions in AD. Results The experimental results demonstrate that our GNN model can predict brain ages of normal controls using rs-fMRI data from the ADNI database. Moreover the differences between brain ages and chronological ages were more significant in AD patients than in normal controls. Our results also suggest that AD is associated with accelerated brain aging and that the GNN model based on resting-state functional connectivity is an effective tool for predicting brain age. Discussion Our study provides evidence that rs-fMRI is a promising modality for brain age prediction in AD research, and the GNN model proves to be effective in predicting brain age. Furthermore, the effects of the hippocampus, parahippocampal gyrus, and amygdala on brain age prediction are verified.
Effect of Piperidin-4-ones on the Corrosion Inhibition of Mild Steel in 1 N H2SO4

The corrosion inhibition of mild steel in 1 N sulphuric acid solution by 2,6-diphenylpiperidin-4-ones with various substituents at 3- and 3,5-positions (01–06) has been tested by weight loss, potentiodynamic polarization, electrochemical impedance spectroscopic methods, and FTIR and UV absorption spectra. The surface morphology of the mild steel specimen has been analyzed by SEM. The effect of temperature (300 to 323 ± 1 K) on the corrosion behavior of mild steel in the presence of the inhibitors (01–06) was studied using weight loss techniques. The effect of anions (Cl−, Br−, and I−) on the corrosion behavior of mild steel in the presence of the same inhibitors was also studied by weight loss method and the synergism parameters were calculated. The adsorption characteristics of the inhibitors have been determined from the results.
Adaptive game-based learning in education: a systematic review

The advent and abundance of mobile devices and network connectivity have provided learners of all ages with access to potentially unlimited sources of educational material, from pre-school activities to conventional and after-school courses and continuing education. One of the challenges that learners face is how to locate and access interesting contents suited to their preferences and, more importantly, to the level of expertise and individual needs. From the point of view of content creators and educators, adapting the content and the experience to each learner usually leads to better user retention and a more meaningful and deeper learning experience. In this study, we utilized the PRISMA review methodology to examine research on content and experience adaptivity in educational contexts and report on the authors' findings. Consisting of well-defined steps (keyword-based retrieval, study scope definition, result filtering, and grouping and analysis), the systematic nature of this methodology ensures its objectivity and replicability at a future stage or replicated by other researchers.
Effect of electron beam irradiation on the structural, thermal and optical properties of poly(vinyl alcohol) thin film

Poly(vinyl alcohol) (PVA) polymer was prepared using the casting technique. The obtained PVA thin films have been irradiated with electron beam doses ranging from 20 to 300 kGy. The resultant effect of electron beam irradiation on the structural properties of PVA has been investigated using X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR), while the thermal properties have been investigated using thermo-gravimetric analysis and differential thermal analysis (DTA). The onset temperature of decomposition T 0 and activation energy of thermal decomposition E a were calculated, results indicate that the PVA thin film decomposes in one main weight loss stage. Also, the electron beam irradiation in dose range 95–210 kGy led to a more compact structure of the PVA polymer, which resulted in an improvement in its thermal stability with an increase in the activation energy of thermal decomposition. The variation of transition temperatures with electron beam dose has been determined using DTA. The PVA thermograms were characterized by the appearance of an endothermic peak due to melting. In addition, the transmission of the PVA samples and any color changes were studied. The color intensity Δ E was greatly increased with increasing electron beam dose, and was accompanied by a significant increase in the blue color component.
Azamacrocyclic stabilisation of the halogenocations MX3+ where M = Ge or Sn and X = Cl or Br. Synthesis and molecular structures of [GeCl3(L1)]+2[H3O]+Cl–3·MeCN, [SnCl3(L1)]+2[SnCl6]2–·4MeCN, [GeBr3(L2)]+2[MeNH3]+Br–3·MeCN and [SnBr3(L2)]+2[SnBr6]2– where L1 = 1,4,7-trimethyl-1,4,7-triazacyclononane

Treatment (1∶1 in acetonitrile) of the reaction systems MCl4–1,4,7-trimethyl-1,4,7-triazacyclononane (L1) and MBr4–1,3,5-trimethyl-1,3,5-triazacyclohexane (L2), where MIV = Ge or Sn, provided ionic compounds featuring the trihalogenocationic species [MX3(Ln)]+ rather than direct adduct formation [MX4(Ln)]. Crystal structure determinations (X-ray diffraction) confirmed an ionic formulation for each of the four products isolated, viz. [GeCl3(L1)]+2[H3O]+Cl–3·MeCN 1, [SnCl3(L1)]+2[SnCl6]2–·4MeCN 2, [GeBr3(L2)]+2[MeNH3]+Br–3·MeCN 3, and [SnBr3(L2)]+2[SnBr6]2– 4. Ligand attachment to MIV, both for L1 and L2, is terdentate N-donor (η3) throughout and the resulting six-co-ordinate cations [MX3(Ln)]+ show the anticipated fac-octahedral metal geometry. Individual M–N bond distances within each cation are the same, viz. mean values 2.113(2) 1, 2.244(8) 2, 2.142(7) 3, 2.311(6) A 4, reflecting a uniform central location of the MX3+ unit over the ring cavity. The ‘cone angle’ Nring–M–Nring values (mean) for compounds 3 64.3(3) and 4 59.7(2)° involving L2 are conspicuously smaller, ca. 20°, than those for compounds 1 82.90(8) and 2 79.1(3)° involving L1 as a reflection of the insistent steric demands of the more compact six-membered triazacyclohexane ligand.
Electrochemical Incineration of Organic Pollutants on Boron-Doped Diamond Electrode. Evidence for Direct Electrochemical Oxidation Pathway

The electrochemical incineration of organic pollutants on a boron-doped diamond (BDD) thin film electrode was examined by bulk electrolysis, and the mechanism of oxidation was investigated. A comparative study with other electrodes such as Pt and glassy carbon (GC) electrodes revealed the superiority of the BDD over these electrodes. The extent of degradation of phenol and formate due to direct oxidation and hydroxyl radical-mediated oxidation were quantified by amperometric measurements. The extent of direct oxidation was found to decrease with increasing potentials due to the competing hydroxyl radical-mediated reactions. The extent of direct oxidation for formate was found to be higher than that for phenol, indicating the probability of higher adsorption of formate on the oxygen-terminated diamond surface. Finally, bulk electrolysis of phenol at the BDD resulted in the complete destruction of phenol to CO2 with a removal efficiency of 96%, indicating the promising use of BDD for electrochemical waste t.
OH radical-initiated oxidation of 2 butoxyethanol under laboratory conditions related to the troposphere : Product studies and proposed mechanism

This type of study provides information on the reaction mechanism of the conversion of a substrate molecule, in this case a glycol ether, into its oxidation products under polluted tropospheric conditions. Such detailed pathways for the breakdown of the substrate molecule lead to the generation of photooxidants, mainly ozone, and are essential input data for computer modeling studies used to derive ozone-creating potentials of volatile organic compounds released into the atmosphere. The products formed by the hydroxyl radical-initiated oxidation of 2-butoxyethanol (C4H9OCH2CH2OH) have been investigated by irradiating synthetic air mixtures containing the substrate, methyl nitrite, and nitric oxide at ppm levels in a Teflon bag reactor at room temperature. The decay of reactant and the formation of products were monitored by gas chromatography and by mass spectrometry. The molar yields of the major products (mol of product formed/mol of 2-butoxyethanol consumed) were as follows: butyl formate (HC(O)OCH2CH.
Multiregion single‐cell sequencing reveals the transcriptional landscape of the immune microenvironment of colorectal cancer

Abstract The tumor microenvironment is a complex ecosystem formed by distinct and interacting cell populations, and its composition is related to cancer prognosis and response to clinical treatment. In this study, we have taken the advantage of two single‐cell RNA sequencing technologies (Smart‐seq2 and DNBelab C4) to generate an atlas of 15,115 immune and nonimmune cells from primary tumors and hepatic metastases of 18 colorectal cancer (CRC) patients. We observed extensive changes in the proportions and functional states of T cells and B cells in tumor tissues, compared to those of paired non‐tumor tissues. Importantly, we found that B cells from early CRC tumor were identified to be pre‐B like expressing tumor suppressors, whereas B cells from advanced CRC tumors tended to be developed into plasma cells. We also identified the association of IgA+IGLC2+ plasma cells with poor CRC prognosis, and demonstrated a significant interaction between B‐cell and myeloid‐cell signaling, and found CCL8 + cycling B cells/CCR5+ T‐cell interactions as a potential antitumoral mechanism in advanced CRC tumors. Our results provide deeper insights into the immune infiltration within CRC, and a new perspective for the future research in immunotherapies for CRC.
Role of Chloride, Sulfate, and Alkalinity on Galvanic Lead Corrosion

Abstract Effects of chloride, sulfate, and alkalinity on galvanic corrosion were investigated using beaker tests, lead wire electrochemical tests, and lead solder galvanic cells. At relatively high concentrations of lead and low pH values that might be present at the lead anode surface, sulfate forms precipitates with lead while chloride forms soluble complexes, explaining the detriments of chloride and benefits of sulfate during galvanic corrosion in prior research. Considering these factors and transport equations for anions in water, a chloride-to-sulfate mass ratio (CSMR) above 0.77 is predicted to concentrate more chloride than sulfate at the lead anode surface, whereas the converse occurs below this level of CSMR. Bicarbonate can compete with chloride and sulfate transport and buffer pH at the anode surface, providing benefits to lead corrosion.
Mean residence times and characteristics of humic substances extracted from a Taiwan soil

Humic substances are well known for their long-term persistence in soil environments. The relationship between the mean residence times (MRT) and characteristics of humic substances extracted from a soil with highorganic matter (OM) content in Taiwan was investigated. The MRTs of the soil organic matter (SOM) and its humic substances extracted from the soil samples taken from three depths (0–20, 40–60, and 70–150 cm) of a soil profile were determined by 14C-dating procedures. Moreover, the humic substances were subjected to elemental analysis and investigation by electron spin resonance (ESR), Fourier transform infrared (FTIR), and solid-state 13C nuclear magnetic resonance (13C NMR) spectroscopies. The ranges of the MRT of fulvic acids (FA) (MW 1000), humic acid (HA) (MW > 1000), and humins (MW > 1000) were 143 ± 110 to 1740 ± 60, 213 ± 120 to 1690 ± 200, 253 ± 60 to 2200 ± 40, and 293 ± 40 to 2173 ± 70 yr, respectively. The higher standard deviations of the means of determined MRTs of .
Response of sorption processes of MCPA to the amount and origin of organic matter in a long‐term field experiment

Changes in farming practices over long times can affect the sorption behaviour of MCPA ((4‐chloro‐2‐methylphenoxy)acetic acid). We studied the adsorption–desorption mechanisms of MCPA on soil with varied amounts and origins of soil organic matter obtained from a long‐term field experiment with various organic amendments. The origin of the soil organic matter seems to be crucial for the sorption behaviour of MCPA. Samples of soil amended with sewage sludge sorbed MCPA more strongly than the soil under any other treatment. Peat‐amended soil was second followed by soil receiving animal manure, green manure, mineral fertilizer without N and the fallowed soil. Both the carbon content and the origin of the organic matter are important for the sorption. A decrease of carbon content of a soil does not necessarily imply a reduction of sorption capacity for polar organic acids such as MCPA. Nevertheless, our adsorption–desorption experiments suggest that with decreasing carbon content the role of mineral sorption mechanisms could become more pronounced. Our results showed that interactions of soil organic matter and soil minerals distinctly influence adsorption properties for MCPA.
Enhancing Composite Solid Propellant Burning Rates with Potassium Doped Ammonium Perchlorate—Part 2

The objective of this paper is to understand the observed changes in behavior of ammonium perchlorate deflagration characteristics reported in literature, when it is doped with potassium. Successive recrystallization is employed to dope potassium into ammonium perchlorate. This paper, through various recrystallization techniques, conclusively puts an end to doubts regarding the actual process of acquisition of potassium by ammonium perchlorate. It is concluded that the increase in the potassium content in ammonium perchlorate is due to the filter used during recrystallization process. From the experiments conducted to obtain the deflagration rates of ammonium perchlorate, it is observed that potassium doped ammonium perchlorate has higher burning rates and also a higher low-pressure deflagration limit. As potassium doped is within the ammonium perchlorate crystal, thermal conductivity and specific heat values for ammonium perchlorate with various percentages of potassium are obtained. These values are inc.
SOIL AND PLANT

The mode of arrangement of the particles composing a soil, and thus the properties of the spaces between the particles, are fundamental in soil science. Exchange of air and water and activities of micro-organisms take place in the soil spaces; all micro-organisms of industrial importance have probably originated from the micro-flora of the soil. An analogy may be drawn between the ion-exchange potentialities of soil and those of malt. The fundamental importance of water in biochemical reactions is considered on the basis of oxidation-reduction, and a corresponding new view of fermentation is cited. Attention is drawn to the inadequacy of the chemical analyses at present avail able of crop plants such as barley. It is suggested that it is important for the brewing industry to understand the relationships between soil and the barley plant. This will not be achieved until a thorough study has been made of the chemical composition of crops at all stages of growth and under different seasonal conditions.
CYTOLOGICAL STUDY OF PLEURAL FLUIDS AND ITS CLINICOBIOCHEMICAL CORRELATION

: A study of analysis of 50 pleural fluids was carried out at major teaching hospital, in Mumbai over a period of three years. Of these 50 fluids were 33 were transudates and 17 exudates. Male predominance (72%) was observed with the majority in 3 rd decade. Tuberculosis (30 cases) was the commonest conditions associated with exudates followed by synpneumonic effusions. Majority of the tuberculous cases (80%) showed WBC count between 1000-5000 cells/cmm. Polymorphs were predominant in synpneumonic effusions. Of the 2 cases of malignant effusion, malignant cells (well differentiated adenocarcinoma) were detected in both the cases, with total WBC counts ranging between 1000-5000cell/cmm. The correct diagnosis of the fluid as transudate or exudate is important because if the fluid is exudative then further diagnostic procedures like cytopathology, pleural biopsy and other invasive procedure can be done for definite diagnosis. On the other hand, if the fluid is transudative then treatment for underlying conditions like CCF, nephrotic syndrome, cirrhosis is given. The presence of cancer cells in the fluid is a proof positive of malignancy related fluid but in 30 to 60 percent of cancer cases, cancer cells are not detected. Exfoliative cytology for malignant cells is highly specific though less sensitive (40-60%). Definitive diagnosis may depend upon clinical correlation and histological examination.