Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds

The main aim of the study was the detailed investigation of the interaction energy decomposition in dimers and trimers containing N...HX bonds of different types. The study of angular dependence of interaction energy terms partitioned according to the symmetry-adapted perturbation theory (SAPT) was performed for the dimers containing N...HX bonds as mentioned above: ammonia-HX (X = F, Cl, Br) and pyridine-HF complexes. It was found that the electrostatic and induction terms exhibit strong angular dependence, while the exchange contributions are less affected. The dispersion terms are virtually nondirectional. In addition, the three-body SAPT interaction energy analysis for the mixed acid-base NH3...(HF)2 and (NH3)2...HF trimers revealed strong differences between interactions of similar strength but different types (i.e., hydrogen bond and general electrostatic interaction). The importance of the induction terms for the nonadditivity of the interaction energy in strongly polar systems was confirmed.     

Elastic shallow shells with functionally graded structure

Main objects of considerations are linear-elastic thin shallow shells with a tolerance-periodic structure along one direction. Moreover, their properties along the perpendicular direction can be described by continuous, slowly-varying functions. Hence, these objects can be treated as shells with a functionally graded structure. Here, the tolerance model of these shells is proposed. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

New macrocycles with planar chirality-synthesis and determination of absolute configurations

A versatile system for preparing macrocyclic compounds with planar chirality is presented. In this system chiral diazacoronands are synthesized readily from lariat-type diesters 13 and 14 and unsymmetrical diamines 7, 8, 12, 15, and 16 under non-high-dilution conditions. The title compounds were subjected to structural analysis by X-ray crystallography and circular dichroism spectroscopy, and absolute configurations for two representative examples (compounds 2 and 3) were assigned by molecular modeling. The correctness of the theoretical approach was verified by the crystallographic results obtained experimentally.     

Ultra-intense femtosecond super-heavy ion beams driven by a multi-PW laser

The paper reports the results of numerical studies on the laser-driven acceleration of super-heavy ions by a multi-PW laser pulse of ultra-relativistic intensity attainable with the Extreme Light Infrastructure lasers currently being built in Europe. Using a multi-dimensional (2D3V) particle-in-cell code, it is shown that multi-GeV super-heavy (thorium) ion beams with an intensity of $～{10}^{21}\text{–}{10}^{22}\text{W}/{\text{cm}}^2$, fluence $～{10}^{17}\text{–}{10}^{18}{\text{cm}}^{?2}$ and time duration $～20\text{–}100\text{fs}$ can be produced from a sub-μm thorium target irradiated by a 150-J, 20-fs laser pulse with an intensity of ${10}^{23}\text{W}/{\text{cm}}^2$. Such ion beams are impossible to obtain presently with the use of conventional RF-driven accelerators, so they can open the door to new areas of research in both nuclear and high energy-density physics.     

Silicone‐urethane membranes for lithium batteries. Part 1. Moisture‐cured poly(siloxane‐urethane‐urea) elastomers containing polyethylene oxide (PEO) segments – synthesis and characterization as potential membrane materials

Poly(siloxane‐urethane‐urea) elastomers containing both polysiloxane and polyethylene oxide (PEO) segments in the polymer chain were obtained by moisture‐curing of NCO‐terminated poly(siloxane‐urethane) prepolymers synthesized from isophorone diisocyanate and mixtures of polyoxyethylene diols and polysiloxane diols with various molecular weights. Mechanical properties of the moisture‐cured films and their swelling ability in solvent mixtures commonly used in lithium batteries were investigated, and it was found that they were greatly influenced by PEO content in the polymer. PEO content in the polymer was also found to affect very much the electric conductivity of the films after immersion in lithium salt solution in ethylene carbonate–dimethyl carbonate solvent mixture. At high contents of PEO in the polymer chain specific conductivities of the films in a range of 10^?3, Scm^?1 could be achieved at room temperature. Based on the results of Scanning Electron Microscopy with X‐ray Analysis (SEM/EDS) investigations and wide‐angle X‐ray scattering and small‐angle X‐ray scattering studies, it could be anticipated that the reason for good conductivity of the films might be their specific supramolecular structure that potentially facilitated lithium ion mobility. Copyright © 2015 John Wiley & Sons, Ltd.     

Equations of motion of rotating composite beam with a nonconstant rotation speed and an arbitrary preset angle

In the presented paper the equations of motion of a rotating composite Timoshenko beam are derived by utilising the Hamilton principle. The non-classical effects like material anisotropy, transverse shear and both primary and secondary cross-section warpings are taken into account in the analysis. As an extension of the other papers known to the authors a nonconstant rotating speed and an arbitrary beam’s preset (pitch) angle are considered. It is shown that the resulting general equations of motion are coupled together and form a nonlinear system of PDEs. Two cases of an open and closed box-beam cross-section made of symmetric laminate are analysed in details. It is shown that considering different pitch angles there is a strong effect in coupling of flapwise bending with chordwise bending motions due to a centrifugal force. Moreover, a consequence of terms related to nonconstant rotating speed is presented. Therefore it is shown that both the variable rotating speed and nonzero pitch angle have significant impact on systems dynamics and need to be considered in modelling of rotating beams.     

The Bulk Correlation Length and the Range of Thermodynamic Casimir Forces at Bose-Einstein Condensation

The relation between the bulk correlation length and the decay length of thermodynamic Casimir forces is investigated microscopically in two three-dimensional systems undergoing Bose-Einstein condensation: the perfect Bose gas and the imperfect mean-field Bose gas. For each of these systems, both lengths diverge upon approaching the corresponding condensation point from the one-phase side, and are proportional to each other. We determine the proportionality factors and discuss their dependence on the boundary conditions. The values of the corresponding critical exponents for the decay length and the correlation length are the same, equal to 1/2 for the perfect gas, and 1 for the imperfect gas.     

Restricted photochemistry in the molecular solid state: structural changes on photoexcitation of Cu(I) phenanthroline metal-to-ligand charge transfer (MLCT) complexes by time-resolved diffraction

The excited-state structure of [Cu(I)[(1,10-phenanthroline-N,N') bis(triphenylphosphine)] cations in their crystalline [BF(4)] salt has been determined at both 180 and 90 K by single-pulse time-resolved synchrotron experiments with the modified polychromatic Laue method. The two independent molecules in the crystal show distortions on MLCT excitation that differ in magnitude and direction, a difference attributed to a pronounced difference in the molecular environment of the two complexes. As the excited states differ, the decay of the emission is biexponential with two strongly different lifetimes, the longer lifetime, assigned to the more restricted molecule, becoming more prevalent as the temperature increases. Standard deviations in the current Laue study are very much lower than those achieved in a previous monochromatic study of a Cu(I) 2,9-dimethylphenanthroline substituted complex ( J. Am. Chem. Soc. 2009 , 131 , 6566 ), but the magnitudes of the shifts on excitation are similar, indicating that lattice restrictions dominate over the steric effect of the methyl substitution. Above all, the study illustrates emphatically that molecules in solids have physical properties different from those of isolated molecules and that their properties depend on the specific molecular environment. This conclusion is relevant for the understanding of the properties of molecular solid-state devices, which are increasingly used in current technology.     

Projective contact manifolds

The present work is concerned with the study of complex projective manifolds X which carry a complex contact structure. In the first part of the paper we show that if K _X is not nef, then either X is Fano and b ₂(X)=1, or X is of the form ℙ(T _Y ), where Y is a projective manifold. In the second part of the paper we consider contact manifolds where K _X is nef. Oblatum 15-X-1999 & 3-II-2000?Published online: 8 May 2000     

Conformational analysis of 12-crown-4

An extensive conformational analysis of 12-crown-4 was performed. A new method for the generation of the approximate geometry was proposed and applied. More than 100 new low energy conformations of the compound were calculated.