Strong correlations and Fickian water diffusion in narrow carbon nanotubes

The authors have used atomistic molecular dynamics (MD) simulations to study the structure and dynamics of water molecules inside an open ended carbon nanotube placed in a bath of water molecules. The size of the nanotube allows only a single file of water molecules inside the nanotube. The water molecules inside the nanotube show solidlike ordering at room temperature, which they quantify by calculating the pair correlation function. It is shown that even for the longest observation times, the mode of diffusion of the water molecules inside the nanotube is Fickian and not subdiffusive. They also propose a one-dimensional random walk model for the diffusion of the water molecules inside the nanotube. They find good agreement between the mean-square displacements calculated from the random walk model and from MD simulations, thereby confirming that the water molecules undergo normal mode diffusion inside the nanotube. They attribute this behavior to strong positional correlations that cause all the water molecules inside the nanotube to move collectively as a single object. The average residence time of the water molecules inside the nanotube is shown to scale quadratically with the nanotube length.     

Detection of Coronary Artery Disease Using Multi-Domain Feature Fusion of Multi-Channel Heart Sound Signals

Heart sound signals reflect valuable information about heart condition. Previous studies have suggested that the information contained in single-channel heart sound signals can be used to detect coronary artery disease (CAD). But accuracy based on single-channel heart sound signal is not satisfactory. This paper proposed a method based on multi-domain feature fusion of multi-channel heart sound signals, in which entropy features and cross entropy features are also included. A total of 36 subjects enrolled in the data collection, including 21 CAD patients and 15 non-CAD subjects. For each subject, five-channel heart sound signals were recorded synchronously for 5 min. After data segmentation and quality evaluation, 553 samples were left in the CAD group and 438 samples in the non-CAD group. The time-domain, frequency-domain, entropy, and cross entropy features were extracted. After feature selection, the optimal feature set was fed into the support vector machine for classification. The results showed that from single-channel to multi-channel, the classification accuracy has increased from 78.75% to 86.70%. After adding entropy features and cross entropy features, the classification accuracy continued to increase to 90.92%. The study indicated that the method based on multi-domain feature fusion of multi-channel heart sound signals could provide more information for CAD detection, and entropy features and cross entropy features played an important role in it.     

Investigation of quark distributions in a family of pentaquarks using the Thomas-Fermi quark model

Using the Thomas-Fermi quark model,a collective,spherically symmetric density of states is created to represent a gas of interacting fermions with various degeneracies at zero temperature.Over a family of pentaquarks,uudcc,color interaction probabilities were obtained after averaging over all the possible configurations.Three different functions are developed for light,charm,and anti-charm quarks and are assumed to be linearly related by some proportionality constants.Interesting patterns of quark distributions are observed while analyzing the quark function consistency conditions for such constants.     

On the second cohomology of nilpotent orbits in exceptional Lie algebras

In [1], the second de Rham cohomology groups of nilpotent orbits in all the complex simple Lie algebras are described. In this paper we consider non-compact non-complex exceptional Lie algebras, and compute the dimensions of the second cohomology groups for most of the nilpotent orbits. For the rest of cases of nilpotent orbits, which are not covered in the above computations, we obtain upper bounds for the dimensions of the second cohomology groups.     

Probing occurrence of phenylpropanoids in Morinda citrifolia in relation to foliar diseases

Accumulation of phenolic compounds in cell walls of different plant organs leading to increased lignification is an early defence response of plants against biotic stress. The aim of this work was to delineate occurrence of cell wall-bound (CWB) phenolic compounds in Morinda citrifolia leaves. Alkaline hydrolysis of the cell wall material of leaf tissues yielded 4-coumaric acid (4-CA) as the major bulk of the phenolic compounds in all Morinda germplasms. Next in line was 4-hydroxybenzoic acid. Other phenolics identified were vanillic acid, 4-hydroxybenzaldehyde, vanillin and ferulic acid. Concentrations of all the CWB phenolics were highest in the germplasm CHN-5, followed by the germplasm CHN-1. Incidentally, these two Morinda germplasms recorded lowest incidence of foliar diseases. Significantly higher amounts of 4-CA in combination with other phenolics may be the reasons for lowest incidence of foliar diseases in CHN-5 and CHN-1 germplasms of M. citrifolia.     

多相CeO2催化剂上氧化吲哚与醛的选择性C3烯基化反应

本文报道了将市售CeO2作为一种高活性和可重复使用的催化剂用于无溶剂条件下氧化吲哚与醛的C3选择性烷基化反应.这种催化方法一般适用于不同的芳香族和脂肪族醛,得到3-烷基二烯-辛醇,产率高(87%–99%),立体选择性高(79%–93%为E-异构体).这是从氧化吲哚与各种脂肪族醛催化合成3-烯基氧化吲哚的首例.采用原位红外光谱研究了CeO2上Lewis酸位点与苯甲醛之间的Lewis酸-碱相互作用.不同粒径CeO2催化剂的构效关系研究表明,无缺陷CeO2表面是该反应的活性中心.     

Tuning the Solution Phase Photophysics of Two De Novo Designed Hydrogen Bond Sensitive 9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one Derivatives

Two new fluorophores, 6,7-dimethoxy-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one (DMTCO) and 5-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-b]carbazol-6(7H)-one (MDDCO), first of their kind, have been synthesized from the corresponding methoxy and methylenedioxy derivatives of 2,3,4,9-tetrahydro-1H-carbazol-1-one respectively. Comprehensive photophysical characterization of these compounds has been carried out in sixteen different homogeneous solvents and binary solvent mixtures. Both of these compounds are sensitive to solvent polarity, but the sensitivity is much higher in electronic excited state observed by steady-state and time-resolved fluorescence experiments than in ground state studied by UV–vis absorption spectroscopy. The fluorescence spectral shifts are linearly correlated with the empirical parameters of the protic solvents and also the quantitative influence of the empirical solvent parameters on the emission maxima of the compounds has been calculated. The change in dipole moment of the compounds in their excited state has been calculated from the shifts in corresponding emission maxima in pure solvents. A higher dipole moment change of both DMTCO and MDDCO in protic solvents is due to intermolecular hydrogen bonding which is further confirmed by the comparison of their behaviour in toluene-acetonitrile and toluene-methanol solvent mixtures. From structural features, MDDCO is more planar compared to DMTCO, which is reflected better in fluorescence quenching of the former with organic bases, N,N-dimethylaniline and N,N-diethylaniline. Laser flash photolysis experiments prove that the quenching interaction originates from photoinduced electron transfer from the bases to the compounds.     

Experimental and theoretical investigation of the kinetics of the reaction of atomic chlorine with 1,4-dioxane

The rate coefficients for the reaction of 1,4-dioxane with atomic chlorine were measured from T = 292-360 K using the relative rate method. The reference reactant was isobutane and the experiments were made in argon with atomic chlorine produced by photolysis of small concentrations of Cl2. The rate coefficients were put on an absolute basis by using the published temperature dependence of the absolute rate coefficients for the reference reaction. The rate coefficients for the reaction of Cl with 1,4-dioxane were found to be independent of total pressure from p = 290 to 782 Torr. The experimentally measured rate coefficients showed a weak temperature dependence, given by k(exp)(T) = (8.4(-2.3)(+3.1)) × 10(-10) exp(-(470 ± 110)/(T/K)) cm3 molecule (-1) s(-1). The experimental results are rationalized in terms of statistical rate theory on the basis of molecular data obtained from quantum-chemical calculations. Molecular geometries and frequencies were obtained from MP2/aug-cc-pVDZ calculations, while single-point energies of the stationary points were computed at CCSD(T) level of theory. The calculations indicate that the reaction proceeds by an overall exothermic addition-elimination mechanism via two intermediates, where the rate-determining step is the initial barrier-less association reaction between the chlorine atom and the chair conformer of 1,4-dioxane. This is in contrast to the Br plus 1,4-dioxane reaction studied earlier, where the rate-determining step is a chair-to-boat conformational change of the bromine-dioxane adduct, which is necessary for this reaction to proceed. The remarkable difference in the kinetic behavior of the reactions of 1,4-dioxane with these two halogen atoms can be consistently explained by this change in the reaction mechanism.     

Highly Sensitive ‘on–off’ Pyrene Based AIEgen for Selective Sensing of Copper (II) Ions in Aqueous Media

A Fluorescent chemosensor based on pyrene scaffold, 5-diethylamino-2-(pyren-1-yliminomethyl)-phenol (PDS) is synthesized using condensation method. It displays novel aggregation-induced emission (AIE) phenomena in its aggregated/solid state. The AIE characteristic of PDS is studied in CH₃CN/H₂O mixtures at different volume percentage of water and morphology of the aggregated particles are investigated by DLS and optical fluorescence microscopic study. The probe is aggregated into ordered one-dimensional (1-D) rod like microcrystals and exhibit high efficiency of solid-state emission with green colour. By taking advantage of its interesting AIE feature, the aggregated hydrosol has been utilized as ‘off–on’ type fluorescence switching chemosensor with superb selectivity and sensitivity towards Cu²⁺ions and the limit of detection (LOD) was calculated as low as 6.3 µM. A high Stern–Volmer quenching constant was estimated to be 2.88?×?10⁵ M^?1. The proposed chemosensor with AIE feature reveals a prospective view for the on-site visual recognition of Cu²⁺ ions in fluorescent paper strips and the synthesized probe is also exploited to find out the concentration of Cu²⁺ions in real water samples.