The Influence of Conditions of Polycondensation in Acid Medium on the Structure of Oligosilsesquioxanes with a Novel Eugenol-Containing Substituent.

Eugenol-containing oligoorganosilsesquioxanes were synthesized by the method of hydrolytic polycondensation in an active medium under various reaction conditions. The obtained products were characterized by Si NMR spectroscopy and MALDI-TOF spectrometry. It was shown that factors such as the reaction temperature, polycondensation duration, and molar ratio between the initial alkoxysilane monomer and acetic acid may affect the molecular weight characteristics and molecular structure of the formed oligomer, like the content of stressed cyclic units (T, DTT, TDT) and unstressed silsesquioxane units TD.

Features of Self-Diffusion of Tridecane Molecules in a Porous Medium of Kaolinite Used as a Model of a Chemically Inert Membrane.

The present work focused on the experimental study of the specific features of self-diffusion of tridecane molecules in macroporous kaolinite, which is used as a raw material for the production of chemically inert membranes. The measurements of self-diffusion coefficients by pulsed magnetic field gradient nuclear magnetic resonance (PMFG NMR) revealed an increased translational mobility of tridecane molecules in kaolinite with incomplete filling of the pore space. This effect was accompanied by a sharp change in the slope of the Arrhenius plot of the self-diffusion coefficients of tridecane molecules in kaolinite.

Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available.

We present a standalone ΘΦ (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum-chemical solid-state calculations processed through various tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen-Cooper-Schrieffer, BCS), spin-liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic-structure problems come out as temperature-dependent (exemplified by various superconducting and spin-liquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron, and spin-liquid and magnetically ordered states of a simplest nitrogen-based copper pseudo-oxide, CuNCN, resembling socalled metal-oxide framework (MOF) phases by the atomic interlinkage.

Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument.

The method of angular- and wavelength-dispersive ( two-dimensional) Rietveld refinement is a new and emerging tool for the analysis of neutron diffraction data measured at time-of-flight instruments with large area detectors. Following the approach for one-dimensional refinements (using either scattering angle or time of flight), the first step at each beam time cycle is the calibration of the instrument including the determination of instrumental contributions to the peak shape variation to be expected for diffraction patterns measured by the users. The aim of this work is to provide the users with calibration files and - for the later Rietveld refinement of the measured data - with an instrumental resolution file (IRF).

Atomic motions in the layered copper pseudochalcogenide CuNCN indicative of a quantum spin-liquid scenario.

We explore the thermodynamic properties of the layered copper(II) carbodiimide CuNCN by heat-capacity measurements and investigate the corresponding thermal atomic motions by means of neutron powder diffraction as well as inelastic neutron scattering. The experiments are complemented by a combination of density-functional calculations, phonon analysis and analytic theory. The existence of a soft flexural mode-bending of the layers, characteristic for the material structure-is established in the phonon spectrum of CuNCN by giving characteristic temperature-dependent contributions to the heat capacity and atomic displacement parameters.