Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization

We report extensive computational studies of some novel intermolecular systems and their properties. Recombination of alkali-halide counterions separated by a noncovalently trapped hydrocarbon molecule is prevented by significant potential energy barriers, resulting in unusual metastable insertion complexes. These systems are extremely polar, while the inserted molecule is strongly counter-polarized, leading to significant cooperative nonadditivity effects. The compression and electric field produced by the counterions favours isomerization of the trapped molecule via a significant reduction of the barriers to bond rearrangement, in a field-induced mechanochemical process. The predicted IR intensity spectra clearly reflect (1) formation of the insertion complex, rather than simple attachment of alkali halide, and (2) isomerization of the trapped molecule, thus allowing experimental access to these events.     

Dependence of the Elastic Properties of H5-Chondrites (NWA 12370) on Pressure

Doklady Physics - The mechanical properties of NWA 12370 chondrite, petrological type H5, depending on the external hydrostatic pressure were studied using ultrasonic waves. This meteorite is a...     

White and some colored marbles as alternative radiation shielding materials for applications

ABSTRACT

In this paper, the radiation shielding parameters such as linear attenuation coefficients (LAC, µ), mass attenuation coefficients (MAC, µ/ρ), effective atomic numbers (Z_eff), effective electron densities (N_eff), half value of layers (HVL), mean free paths (MFP) and buildup factors (exposure (EBF) and energy absorption (EABF)) were investigated for cream (M1), pink (M2), white (M3), maroon (M4) and green (M5) marbles. Attenuation coefficients were measured in the energy region 31.18–661.66 keV photon energies. The values of Z_eff and N_eff were then calculated using these coefficients with logarithmic interpolation method, and HVLs and MFPs were calculated using the values of LAC of marble samples at the same photon energies. The experimental results were compared with the theoretical values obtained from WinXCom program, and good agreements were observed between the experimental and theoretical results. HVLs and MFPs of all marble samples were compared with those of some concretes, glasses and commercial radiation shielding glasses (SCHOTT Co.). The studied marbles were better radiation shielding materials than standard shielding concretes due to lower HVL and MFP values lower than the ordinary concrete. Finally, EBFs and EABFs of the marbles were calculated in the energy region 0.015–1?MeV up to penetration depths of 40 mfps by Geometric Progression method (G-P), and the results were discussed in terms of photon energies and chemical compositions of the marbles.     

Mechanical Properties of Diamond-Like Silicon–Carbon Films Doped with Vanadium

Crystallography Reports - The influence of doping with vanadium on the mechanical properties of nanocomposite films deposited on silicon substrates has been investigated. It is found that the...     

A Ternary Supramolecular Self-Assembly Model Based on Cyclopentano Cucurbit[5]uril

Crystallography Reports - This paper reports on the supramolecular self-assembly of cyclopentano cucurbit[5]uril (CyP5Q[5]), L-phenylalanine (L-Phe), and cadmium ions. The crystal structure is...     

Crystal Structure and Computational Study of 5-Ethyl-4-(4-Methoxyphenethyl)-4,5-Dihydro-3H-1,2,4-Triazol-3-One and 4-(4-Methoxyphenethyl)-5-Propyl-4,5-Dihydro-3H-1,2,4-Triazol-3-One

Crystallography Reports - Molecular structures of compounds 5-ethyl-4-(4-methoxyphenethyl)-4,5-dihydro-3H-1,2,4-triazol-3-one, (C13H17N3O2) (I) and...     

Encapsulation-Controlled Photoisomerization of a Styryl Derivative: Stereoselective Formation of the Anti Z-Isomer in the Cucurbit[7]uril Cavity

The photochemical isomerization of a styrylpyridinium dye ( SP ) bearing an unsymmetrically attached benzo-15-crown-5 ether has been studied in aqueous solution in the absence and presence of cucurbit[7]uril (CB[7]). The detailed analysis of the UV/Vis and NMR spectra showes that the isomeric composition of the photostationary mixtures of SP can be modulated by the host-guest complexation with CB[7]. It was found that steric hindrance caused by encapsulation of SP in the host cavity induces the exclusive formation of the anti conformer of Z- SP in contrast with the mixture of both anti and syn conformers obtained during photoisomerization of the dye without CB[7]. Remarkably, the displacement of anti Z- SP from CB[7] does not lead to the transformation of the anti Z-isomer into the syn Z-isomer pointing out the conformational memory of the system. The results provide an interesting example of the supramolecular stereorecognition by the achiral CB[7] host.     

Coordinate transformation and construction of finite element mesh in a diverted tokamak geometry

A coordinate transformation technique between straight magnetic field line coordinate system (Ψ, θ) and Cartesian coordinate system (R, Z) is presented employing a Solov'ev solution of the Grad-Shafranov equation. Employing the equilibrium solution, the poloidal magnetic flux Ψ(R, Z) of a diverted tokamak, magnetic field line equation is solved computationally to find curves of constant poloidal angle θ, which provides us with explicit relations R = R(Ψ, θ) and Z = Z(Ψ, θ). Correspondingly, conversion from one coordinate to the other along particle trajectories in the vicinity of separatrix is demonstrated. Based on the magnetic structure, a finite element mesh is generated in a diverted tokamak geometry to solve Poisson's equation.     

A Sm(III) Coordination Polymer Containing 2,5-Furandicarboxylic Acid: Crystal Structure and Recognition of Oxalate in Water

Crystallography Reports - The {[Sm2(FDC)2](FDC) · 10H2O}n complex, where H2FDC is a 2,5-furandicarboxylic acid, has been prepared by hydrothermal reaction and structurally characterized by...     

Modeling ExB drift transport in conceptual slot divertor configurations

At DIII-D, a slot divertor concept, called small-angle-slot (SAS), is under development, aiming to enable detachment at relatively low plasma edge density. We report on simulations using the SOLPS-ITER two-dimensional edge code to examine the performance of conceptual “SAS 2” slot configurations. The focus of the analysis is on E  ×  B drift effects on upstream density at detachment (UDD), with detachment marked by electron temperature T_e ≤ 3 eV at the outer strike point (OSP). With toroidal field such that radial E  ×  B drift carries particles from the OSP towards the private flux region (PFR), placing the OSP near the inner slot wall gives ≈20% lower UDD than having the OSP near the outer wall. The inner wall effectively traps the radial E  ×  B drift flux, resulting in low T_e and associated radial electric field in the PFR, and thus small losses from the slot to the inner target via poloidal E  ×  B drift flux. With toroidal field reversed such that radial E  ×  B drift is reversed, OSP placement near the inner wall gives ≈10% lower UDD than OSP placement near the outer wall. Although radial E  ×  B flux is from the OSP towards the outer wall, this flux largely escapes the slot, raising the UDD. A change in the slot shaping is suggested with the goal of eliminating such E  ×  B -driven particle losses from the slot.