An effective force field for molecular dynamics simulations of dimethyl sulfone

A rigid five-site united atom model for dimethyl sulfone (DMSO₂) compatible with the GROMOS force field is parametrized and tested. The parameters were optimized with respect to experimental quantities such as liquid density, heat of vaporization, shear viscosity and excess free energy. Good agreement with pure component properties is achieved except for the static dielectric permittivity which is calculated too low. Together with the SPC model for water the new DMSO₂ model was used to study aqueous mixtures at low concentrations and compared to aqueous mixtures of DMSO. It is concluded that interaction parameters for sulfoxide oxygen are not directly transferable to sulfonyl oxygen.     

Synthesis of Fluorinated Graphene Oxide and its Amphiphobic Properties

The richly functionalized basal plane bonded to polar organic moieties makes graphene oxide (GO) innately hydrophilic. Here, a methodology to synthesize fluorinated graphene oxide by oxidizing the basal plane of fluorinated graphite, allowing for tunable hydrophobicity of GO, is reported. Fluorine exists as tertiary alkyl fluorides covalently bonded to graphitic carbons, and using magic‐angle spinning (MAS) ¹³C NMR as a primary tool chemical structures for the two types of synthesized fluorinated graphene oxides (FGOs) with significantly different fluorine contents are proposed. The low surface energy of the C–F bond drastically affects GO's wetting behavior, leading to amphiphobicity in its highly fluorinated form. Ease of solution processing enables the fabrication of inks that are spray‐painted on various porous/non‐porous substrates. These coatings maintain amphiphobicity for solvents with surface tensions down to 59 dyn/cm, thus bypassing existing lithographic means to create similar surfaces. The approach towards fluorinating GO and fabricating graphene‐based surfaces with tunable wettability opens the path towards unique, accessible, carbon‐based amphiphobic coatings.     

Development and Infrared Applications of Chalcogenide Glass Optical Fibers

Chalcogenide glass fibers based on sulphide, selenide, telluride, and their rare earth doped compositions are being actively pursued both at the Naval Research Laboratory in Washington, D.C. (NRL) and worldwide. Great strides have been made in reducing optical losses using improved chem ical purification techniques, but further improvements are needed in both purification and fiberization technology to attain the theoretical optical losses. Despite this, current singlemode and multimode chalcogenide glass fibers are enabling numerous applications. Some of these applications include laser power delivery, chemical sensing, imaging, scanning near field microscopy spectroscopy, fiber infrared (IR) sources lasers, amplifiers, and optical switches. The authors assert that the research and development of chalcogenide glasses will grow in the foreseeable future, especially with respect to improvements the optical quality of the fibers and the performance of the fibers in existing future applications.     

Der Einsatz von Sorbentien räumlich-globulrer Struktur zur Abtrennung radioaktiver Verunreinigungen aus Wasser

Abstract

Possibilities of using a new generation of sorbents have been investigated. Polymers of spatial-globular (spherulitic) structure (RGS polymers) have been tested to separate Cs, Sr and rare earth elements – which can also be radioactive contaminants – from different waters.

RGS polymers are both, solids and highly-disperse systems being extremely permeable to fluids and gases with low pressure decline. They were currently used to clean industrial waste-water.

It is shown that these polymers can be used successfully to separate radionuclides. Polymers RGS-81 and RGS-112 have high distribution coefficients for CS, Sr, Sc, the lanthanide series and Hf in weakly acid solutions. In HF solutions, Sc and Hf can be separated from Cs, Sr and the lanthanides.     

Low frequency limits of third-order harmonic coefficients for atomic hydrogen in any level of discrete energy spectrum

In this paper the analytical expression is derived for the third-order optical harmonic coefficients x _abcd ^v (,,) of the atomic hydrogen at very low frequencies 0 in many level of the discrete energy spectrum.The author expresses his thank to Prof. Nguyen Van Hieu for suggesting the problem and fruitful discussions.     

Statistical Physics Approach to Liquid Crystals: Dynamics of Mobile Potts Model Leading to Smectic Phase,Phase Transition by Wang–Landau Method

We study the nature of the smectic–isotropic phase transition using a mobile 6-state Potts model. Each Potts state represents a molecular orientation. We show that with the choice of an appropriate microscopic Hamiltonian describing the interaction between individual molecules modeled by a mobile 6-state Potts spins, we observe the smectic phase dynamically formed when we cool the molecules from the isotropic phase to low temperatures (T). In order to elucidate the order of the transition and the low-T properties, we use the high-performance Wang–Landau flat energy-histogram technique. We show that the smectic phase goes to the liquid (isotropic) phase by melting/evaporating layer by layer starting from the film surface with increasing T. At a higher T, the whole remaining layers become orientationally disordered. The melting of each layer is characterized by a peak of the specific heat. Such a succession of partial transitions cannot be seen by the Metropolis algorithm. The successive layer meltings/evaporations at low T are found to have a first-order character by examining the energy histogram. These results are in agreement with experiments performed on some smectic liquid crystals.     

A model for crack formation during active solid pyrolysis of a char-forming solid: crack patterns; surface area generation; volatile mass efflux

A model is developed for the formation and propagation of cracks in a material sample that is heated at its top surface, pyrolyses, and then thermally degrades to form char. In this work the sample is heated uniformly over its entire top surface by a hypothetical flame (a heat source). The pyrolysis mechanism is described by a one-step overall reaction that is dependent nonlinearly on the temperature (Arrhenius form). Stresses develop in response to the thermal degradation of the material by means of a shrinkage strain caused by local mass loss during pyrolysis. When the principal stress exceeds a prescribed threshold value, the material forms a local crack. Cracks are found to generally originate at the surface in response to heating, but occasionally they form in the bulk, away from ever-changing material boundaries. The resulting cracks evolve and form patterns whose characteristics are described. Quantities examined in detail are: the crack spacing in the pyrolysis zone; the crack length evolution; the formation and nature of crack loops which are defined as individual cracks that have joined to form loops that are disconnected from the remaining material; the formation of enhanced pyrolysis area; and the impact of all of the former quantities on mass flux. It is determined that the mass flux from the sample can be greatly enhanced over its nominal (non-cracking) counterpart. The mass efflux profile qualitatively resembles those observed in Cone Calorimeter tests.     

Excitation functions for some output channels following the p +55Mn interaction atE p=1·3–2·0 MeV

Excitation functions for the⁵⁵Mn(p, p )⁵⁵Mn,⁵⁵Mn(p, n )⁵⁵Fe and⁵⁵Mn(p, )⁵⁶Fe reactions are studied for proton beam energyE _p=1·3–2 MeV. The excitation functions are established from yield functions for -rays emitted from the first excited states of final nuclei. Many resonances are observed and competition of their decay into all three output channels is analysed. Spin-parity assignment for some resonant states in the⁵⁶Fe compound nucleus is deduced.Participated partly in the course of his work on a Thesis.The authors wish to thank the staff of the Van de Graaff accelerator at Charles University in Prague for the efficient operation of the machine and dr. I. Wilhelm for the valuable technical help in the early period of the experimental work. One of us (N. A. N.) acknowledges the staff of the Dept. of Nuclear Physics of Charles University in Prague for the excellent working conditions.