Molecular dynamics in aqueous solutions of β-cyclodextrin

Water molecule mobility in ion-containing and nonionic aqueous solutions of β-cyclodextrin was studied by quasielastic neutron scattering (QENS). The total self-diffusion coefficients and their components corresponding to the contributions from collective (Lagrange type) and single-particle (jump diffusion) parts of molecular motions were determined. From the data obtained, one can conclude that the molecular mobility of free water in nonionic aqueous solutions of β-cyclodextrin with guest molecules (2-aminopyridine) proceeds by a single-particle mechanism. The addition of Pb²⁺ ions into the solution leads to increase in self-diffusion coefficients and growth of a bound water fraction.     

Lanthanide Complexes for Oligomerization of Phenyl Isocyanate

IntroductionThestudyonthereactivitiesoflanthanidecomplexesto wardisocyanateshasattractedmuchattention .Ithasbeenre portedthatlanthanidealkoxides,1anddivalentdiaza pentadi enyllanthanidecomplexes2 canbeusedasthesinglecompo nentinitiatorsforisocyanatespolymerization .Recentlyourre searchgrouphasalsofoundthatlanthanoceneamide ,3diva lentaryloxideofsamarium4 ,5anddivalentsamarocene6 areallactivefortheoligomerizationofphenylisocyanate,andtheactivespeciesforthesethreesystemswereallsuccessfullyisolat…     

Differential FBG sensor for temperature-compensated high-pressure (or displacement) measurement

A differential fiber Bragg grating (FBG) sensor with a free active element bulk-modulus for high-pressure (or displacement) measurement is presented. Based on the differential measurement method and an isosceles triangle cantilever structure, problems of cross-sensitivity and chirped signal in FBG sensor are improved both theoretically and experimentally. Preliminary experiments indicate that temperature-compensated measurement results agree well with the theoretical analysis. Displacement measurement sensitivity is 1.75 pm/μm, and the estimated pressure measurement resolution can reach 0.27 MPa in case the wavelength shift measurement resolution is 0.01 nm.     

Very low thermal expansion in TaO2F

X-ray diffraction data for TaO₂F from 20 to 400 K show a thermal expansion so low that we cannot be certain whether it is positive or negative. We estimate the absolute value of the thermal expansion coefficient to be less than 6×10⁻⁷/K. This then is comparable to that of amorphous SiO₂ and is apparently unique behavior for a cubic material over such a large temperature range.     

Frequencies of Free Acoustic Oscillations in a Fluid Separating Rigid and Elastic Tube Walls of Finite Length

A solution of the problem of determining the frequencies and mode shapes of free nonsymmetric oscillations in an annular volume filled with an ideal compressible fluid is constructed. The inner tube and the end plane walls are ideally rigid. A thin elastic shell with edges clamped to the end walls is located on the outer tube boundary. A phenomenon of a decrease in the fundamental frequency as the thickness of a fluid layer adjacent to the elastic wall decreases is confirmed. Bibliography: 8 titles.     

The Meyer-Neldel rule in the processes of thermal emission and hole capture in Ge/Si quantum dots

The hole thermal-emission rates and the cross sections for hole capture to the bound states in Ge quantum dots in Si are determined by admittance spectroscopy. The capture cross sections and the activation energies for emission rate are found to be related to each other by the Meyer-Neldel rule with a characteristic energy of 27±3 meV, which does not depend on the quantum-dot size. It is established that the capture cross section changes with temperature following the activation law. The experimental data are evidence of a unified multiphonon mechanism for the activation processes of hole transitions from the Ge quantum dots to the Si valence band and hole capture back into the quantum dots.     

Topological analysis of charge density in heptasulfur imide (S7NH) from isolated molecule to solid

Intra and intermolecular interactions of heptasulfur imide (S₇NH) are investigated in terms of topological properties analyses, such analyses are applied to both experimental (multipole model) and theoretically calculated (DFT and PDFT calculations) charge densities of the isolated molecule and of the crystal. The same analyses are also applied to a multipole model density obtained from theoretically (PDFT) derived structural amplitudes. The covalent bond character of S-N, N-H and S-S bonds are well described in terms of density, ρ_b, and total energy density, H_b, at the bond critical point r_c, though it is clear that the S-S bonds are weaker shared interactions than those of N-H and S-N bonds. Lone pair electron regions of sulfur and nitrogen atoms are revealed as the local charge concentration site from the Laplacian of charge density. The even weaker intermolecular interactions are well characterized; these include the N-H?S hydrogen bonding, N?S binding interactions and S?S binding interactions. All these intermolecular binding interactions are closed-shell interactions. The Laplacian of charge density demonstrates a directional intermolecular binding interaction. The corresponding intermolecular binding energies are derived by MP2/6-311+G(d,p) calculations. Atomic graph of each atom of the molecule is described in detail by the vertices, edges and faces of the polyhedron around the nucleus to illustrate such directional interactions.