Mechanics of atoms interacting with a carbon nanotorus: optimal configuration and oscillation behaviour

In this paper, we investigate a carbon nanotorus as a caged molecular structure interacting with an atom. Assuming that the atom is located along the central axis perpendicular to the torus, the interaction energy of the system is determined using the continuum approximation together with the Lennard-Jones potential. This approach avoids the intensive computational calculations that are involved in other modelling approaches. Numerical results are presented in terms of dimensionless variables. The results show that the optimal major radius of the torus has a linear relationship with its minor radius when the atom is symmetrically situated along the torus axis. When the atom is offset from this axis, the minimum energy location shifts away from the centre as the ratio of the major and minor radii exceeds the value of 0.90. Finally, the oscillatory behaviour for the carbon atom is investigated. Our findings predict a novel nano-oscillator which can produce frequencies in the gigahertz range.     

Cooling of Al-Cu-Fe-Cr-Ni high entropy alloy with different size

Cooling rate is critical in synthesizing nanoparticles (NPs), which determines the microstructure and the corresponding mechanical, thermal and electrical properties. This research, as the most initiative one, studies microstructure formation of three different sized high entropy alloy (HEA) NPs under three different cooling rates, employing molecular dynamics (MD). Through analysis of potential energy, “common neighbor analysis”, radial distribution function, and also the mean square displacement, it is found that phase transition temperature is independent of HEA NP size, and as cooling rate decrease, more amorphous atoms transform to fcc and hcp orders, which can alternate the mechanical and thermodynamic properties of the final structure. The Cr atoms are found to aggregate into one cluster inside the NP and also try to migrate to the surface of the HEA NP, due to the large diffusivity. This research provides new insights in the size dependency of the nanoparticles, which may motivate more applications in which the strong size dependency is not desirable.     

三价铁离子与硫离子反应的实验探究

探究了水溶液中Fe3+与S2-的反应，得出几点结论：生成Fe2S3的沉淀反应是动力学优势反应，生成Fe2+和S的氧化还原反应是热力学优势反应；发现Fe2S3可以与Fe3+反应生成S和Fe2+，Fe2S3在酸性条件下不稳定；在弱碱性条件下，Fe3+也有与HS-发生氧化还原反应的倾向；Fe3+在水溶液中主要以水解产物[Fe（H2O）6-n（OH）n]（3-n）+（n=1，2）存在，[Fe（H2O）6-n（OH）n]（3-n）+的氧化性很弱，难以将H2S或HS-氧化，却易与S2-结合生成Ksp极小的Fe2S3沉淀。     

On Electrostatics,Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds

The increasing availability of real-space interaction energies between quantum atoms or fragments that provide a chemically intuitive decomposition of intrinsic bond energies into electrostatic and covalent terms [see, for instance, Chem. Eur. J. 2018 , 24, 9101] provides evidence for differences between the physicist's concept of interaction and the chemist's concept of a bond. Herein, it is argued that, for the former, all types of interactions are treated equally, whereas, for the latter, only the covalent short-range interactions have actually been used to build intuition about chemical graphs and chemical bonds. This has led to the bonding role of long-range Coulombic terms in molecular chemistry being overlooked. Simultaneously, blind consideration of electrostatic terms in chemical bonding parlance may lead to confusion. The relationship between these concepts is examined herein, and some notes of caution on how to merge them are proposed.     

Concentration on curves for a nonlinear Schrödinger problem with electromagnetic potential

We prove the existence of solutions to the nonlinear Schrödinger equation ${\epsilon }^2{(i\mathrm{?}+\mathit{A})}^{2}u+V(y)u?|u{|}^{p?1}u=0$ in ${\mathbb{R}}^2$ with a magnetic potential $\mathit{A}=(A_1,A_2)$. Here V represents the electric potential, the index p is greater than 1. Along some sequence $\{{\epsilon }_n\}$ tending to zero we exhibit complex-value solutions that concentrate along some closed curves.     

Weak Pnictogen Bond with Bismuth: Experimental Evidence Based on Bi−P Through-Space Coupling

To study pnictogen bonding involving bismuth, flexible accordion-like molecular complexes of the composition [P(C₆H₄-o-CH₂SCH₃)₃BiX₃], (X=Cl, Br, I) have been synthesised and characterised. The strength of the weak and mainly electrostatic interaction between the Bi and P centres strongly depends on the character of the halogen substituent on bismuth, which is confirmed by single-crystal X-ray diffraction analyses, DFT and ab initio computations. Significantly, ²⁰⁹Bi–³¹P through-space coupling (J=2560 Hz) is observed in solid-state ³¹P NMR spectra, which is so far unprecedented in the literature, delivering direct information on the magnitude of this pnictogen interaction.     

Solvent selection in ultrasonic-assisted emulsification microextraction: Comparison between high- and low-density solvents by means of novel type of extraction vessel

There are numerous published reports about dispersive liquid phase microextraction of the wide range of substances, however, till now no broadly accepted systematic and purpose oriented selection of extraction solvent has been proposed. Most works deal with the optimization of available solvents without adequate pre-consideration of properness. In this study, it is tried to compare the performances of low- and high-density solvents at the same conditions by means of novel type of extraction vessel with head and bottom conical shape. Extraction efficiencies of seven basic pharmaceutical compounds using eighteen common organic solvents were studied in this work. It was much easier to work with high-density solvents and they mostly showed better performances. This work shows that although exact predicting the performance of the solvents is multifaceted case but the pre-consideration of initial selection of solvents with attention to the physiochemical properties of the desired analytes is feasible and promising. Finally, the practicality of the method for extraction from urine and plasma samples was investigated.     

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

The Z-scan measurements for the non-centrosymmetric optical crystals β-BaTeMo₂O₉ (BTMO) were performed. The corresponding experiments were carried out using the 5 ns pulses of the second harmonic of a nanosecond Nd:YAG laser at the 532 nm wavelength. It was shown that the studied crystals possess promising third-order optical susceptibilities, which allow to use the crystal as optical limiters. The comparison with other oxide materials is presented. To clarify the origin of the observed effect, the electronic and optical properties of BTMO were calculated using the density functional theory (DFT)-based method. The performed calculations of the electronic and optical properties revealed certain peculiar features that can be suitable for the nonlinear optical applications. The relation between the observed nonlinear optical features and the calculated band structure is emphasized. The values of the calculated band gap and refractive index for β-BaTeMo₂O₉ are also reported.