Intermolecular Interactions in 8-Aza-D-Homogonane Crystals and their Manifestation in the IR Spectra

Crystalline modifications of 8-aza-D-homogon-1,3,5(10),13-tetraen-12,17a-dione have been investigated by IR spectroscopy and x-ray structural analysis. It is shown that this compound crystallizes from solutions of chloroform with hexane in the form of a solvate comprised of chelate hydrogen bonds between the hydrogen atom of the chloroform molecule and the oxygen atoms of the carbonyl groups of the 8-azasteroid molecule. A relation between the changes in the characteristic absorption bands of the CH₂-, C=O-, and I=C groups and the structure of the crystalline modifications has been established.     

Sequent calculi for propositional star-free likelihood logic

We consider classical, multisuccedent intuitionistic, and intuitionistic sequent calculi for propositional likelihood logic. We prove the admissibility of structural rules and cut rule, invertibility of rules, correctness of the calculi, and completeness of the classical calculus with respect to given semantics.__________Published in Lietuvos Matematikos Rinkinys, Vol. 45, No. 1, pp. 3–21, January–March, 2005.     

Synthesis and crystal structure of the octahedral cluster complex [Th(DMSO)8Cl][Re6Se7Cl7]

A cluster complex of the composition [Th(DMSO)₈Cl][Re₆Se₇Cl₇] has been obtained by interaction of ThCl₄ solution in DMSO with a water solution of K₃[Re₆Se₇Cl₇] and KCl. The compound crystallizes in the rhombic space group Pbcm with unit cell parameters a = 12.262(2) Å, b = 19.653(6) Å, c = 23.603(6) Å, V = 5688(2) ų, Z = 4, d _calc = 3.282 g/cm³. The structure is built from centrosymmetric cluster anions [Re₆Se₇Cl₇]^3? and complex cations [Th(DMSO)₈Cl]³⁺ possessing mirror-plane symmetry, half of the DMSO ligands being doubly disordered.     

FexNi100−x nanometric films deposited by laser ablation on SiO2/Si substrates

Fe_xNi_100−x nanometric films were deposited on SiO₂/Si substrates at room temperature using the pulsed laser deposition technique. The targets were Fe-Ni amorphous magnetic foils with composition Fe₅₀Ni₅₀, Fe₃₅Ni₆₅ and Fe₂₂Ni₇₈. Morphological and structural properties of the deposited films were investigated using scanning electron microscopy, Rutherford backscattering spectrometry, grazing incidence X-ray diffraction, and X-ray reflectivity. Electrical and magnetic characteristics of the films were investigated by using the four-point probe and the magneto-optic Kerr effect techniques, respectively. The film properties are strictly dependent on the Fe-Ni compositional ratio.     

Medium-range structural order in liquid Ni20Al80 alloy: Experimental and molecular dynamics studies

In this Letter, structural properties of liquid Ni₂₀Al₈₀ have been studied through molecular dynamics (MD) simulations, and results agree well with X-ray experiments. The prepeak in the structure factor manifests the existence of medium-range structural order (MRSO) in liquid Ni₂₀Al₈₀. Analyses in MRSO reveal the dominance of ideal icosahedra and defective icosahedra which, furthermore, form clusters and share common atoms.     

从结构电算谈设计概念

使用计算机进行结构设计虽然能大大减轻计算工作量，但不能取代人的设计概念，只有在设计人员具备较全面的设计概念；有一定设计经验；同时深入了解程度的情况下，才能确保工程设计的质量。     

Monte Carlo simulation of grain growth in polycrystalline materials

Understanding the kinetics of grain growth, under the influence of second phase (such as impurities, voids and bubbles) is fundamental to advances in the control of microstructural evolution. As a precursor to this objective, we have investigated the grain growth kinetics in a polycrystalline material using a standard Q-state Potts’ model under Monte Carlo settings. Based on physical reasoning, new modifications are suggested to circumvent some of the disadvantages in the basic Potts model. The efficacy of these modifications vis-à-vis the basic model is verified. The influence of second phase particles on the impurity loaded grain boundaries is investigated for the study of grain growth kinetics.     

Surface characterization and barrier properties of plasma‐modified polyethersulfone/layered silicate nanocomposites

This study describes the preparation of polyethersulfone (PES)/layered silicate nanocomposites (PLSNs) by mixing PES polymer chain into organically‐modified layered silicate in 1‐methyl‐2‐pyrrolidinone (NMP) solution. Both X‐ray diffraction data and transmission electron microscopy images of PLSNs indicate that the silicate layers were almost exfoliated and randomly distributed into the PES matrix. The mechanical and barrier properties of PLSNs show remarkable enhancement in the storage modulus and water/oxygen permeability when compared with that of neat PES matrix. Surfaces modification of PES and PLSN films with various treated times, system pressures, and radio frequency (RF) powers were performed using a mixture of oxygen (O₂) and nitrogen (N₂) plasmas. The topographical and physical properties of plasma‐modified PES and PLSN surfaces were investigated using scanning probe microscopy (SPM), contact‐angle measurements, and X‐ray photoelectron spectroscopy (XPS). These results indicate that the surface roughness of PLSNs with the same condition of plasma modification is lower than that of neat PES matrix and is probably due to the increase of stiffness with the presence of inorganic layered silicates in PES matrix. The surface properties of the PES and PLSNs are also changed from hydrophobic to hydrophilic. The XPS spectra suggest that the exposure of the PES and PLSNs to the plasmas led to the combination of etching reactions of polymer surface initiated by plasma and the following addition reactions of new oxygen‐ and nitrogen‐containing functional groups onto polymer surfaces to change their surface properties. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3185–3194, 2006     

Studies on solution cast perfluorocarbonsulfonic acid ionomers

The thermal properties of perfluorocarbonsulfonic acid ionomer films cast from solution and their temperature-dependent far infrared spectra have been investigated. In addition to the endotherms and spectral changes associated with the loss of solvent as the films were heated, a significant exotherm has been observed and assigned to the relaxation associated with rearrangements resulting in partially crystallized phases in insoluble thermally treated membranes. © 1993 John Wiley & Sons, Inc.     

An evolutionary method for optimization of plate buckling resistance

Optimization of plate buckling resistance is very complicated, because the in-plane stress resultants in the prebuckled state of a plate are functions of thickness distribution. This paper discusses the problem of finding the optimum thickness distribution of isotropic plate structures, with a given volume and layout, that would maximise the buckling load. A simple numerical method using the finite-element analysis is presented to obtain the optimum thickness distribution. Optimum designs of compression-loaded rectangular plates with different boundary conditions and plate aspect ratios are obtained by using the proposed method. Optimum designs from earlier studies and the methods of buckling analysis used to attain these results are discussed and compared with the designs from the proposed method. This paper also examines the reliability of the optimality criterion generally used for plate buckling optimization, which is based on the uniform strain energy density.