Molecular modeling study on surface,thermal, mechanical and gas diffusion properties of chitosan

The motivation of this work is to provide reliable and accurate modeling studies of the physical (surface, thermal, mechanical and gas diffusion) properties of chitosan (CS) polymer. Our computational efforts have been devoted to make a comparison of the structural bulk properties of CS with similar type of polymers such as chitin and cellulose through cohesive energy density, solubility parameter, hydrogen bonding, and free volume distribution calculations. Atomistic modeling on CS polymer using molecular mechanics (MM) and molecular dynamics (MD) simulations has been carried out in three dimensionally periodic and effective two dimensionally periodic condensed phases. From the equilibrated structures, surface energies were computed. The equilibrium structure of the films shows an interior region of mass density close to the value in the bulk state. Various components of energetic interactions have been examined in detail to acquire a better insight into the interactions between bulk structure and the film surface. MD simulation (NPT ensemble) has also been used to obtain polymer specific volume as a function of temperature. It is demonstrated that these V–T curves can be used to locate the volumetric glass transition temperature (T_g) reliably. The mechanical properties of CS have been obtained using the strain deformation method. Diffusion coefficients of O₂, N₂, and CO₂ gas molecules at 300 K in CS have been estimated. The calculated properties of CS are comparable with the experimental values reported in the literature. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1260–1270, 2007     

Complex morphology of melt-spun nylon-6 fibres investigated by 1H double-quantum-filtered NMR spin-diffusion experiments.

The complex morphology of high-speed melt-spun nylon-6 fibres hydrated with D2O was investigated using 1H double-quantum-filtered spin-diffusion NMR experiments. The magnetisation exchange from selected crystalline domains along the fibrils and interfibrils was simulated with the help of a three-dimensional solution of a spin-diffusion equation approximated by a product of one-dimensional analytical NMR signals, which correspond to a lamellar morphology. This allows to measure the sizes of crystalline and less-mobile amorphous domains along the fibrils, as well as the diameter of the fibrils and interfibril distances. A series of nylon-6 fibres with extreme values of winding speed and draw ratio was investigated. The changes detected in the domain size along the fibrils and interfibrils show the same trend in the data obtained from wide-angle X-ray diffraction and small-angle X-ray scattering.     

Simulation of single‐ and two‐phase flows on sliding unstructured meshes using finite volume method

The paper presents an efficient finite volume method for unstructured grids with rotating sliding parts composed of arbitrary polyhedral elements for both single‐ and two‐phase flows. Mathematical model used in computations is based on the ensemble averaged conservation equations. These equations are solved for each phase and in case of single‐phase flow reduce to the transient Reynolds‐averaged Navier–Stokes (TRANS) equations. Transient flow induced by rotating impellers is thus resolved in time. The use of unstructured grids allows an easy and flexible meshing for the entire flow domain. Polyhedral cell volumes are created on the arbitrary mesh interface placed between rotating and static parts. Cells within the rotating parts move each time step and the new faces are created on the arbitrary interfaces only, while the rest of the domain remain ‘topologically’ unchanged. Implicit discretization scheme allows a wide range of time‐step sizes, which further reduce the computational effort. Special attention is given to the interpolation practices used for the reconstruction of the face quantities. Mass fluxes are recalculated at the beginning of each time step by using an interpolation scheme, which enhances the coupling between the pressure and velocity fields. The model has been implemented into the commercially available CFD code AVL SWIFT (AVL AST, SWIFT Manual 3.1, AVL List GmbH, Graz, Austria, 2002). Single‐phase flow in a mixing vessel stirred by a six‐bladed Rushton‐type turbine and two‐phase flow in aerated stirred vessel with the four‐blade Rushton impeller are simulated. The results are compared with the available experimental data, and good agreement is observed. The proposed algorithm is proved to be both stable and accurate for single‐phase as well as for the two‐phase flows calculations. Copyright 2004 John Wiley & Sons, Ltd.     

Method for calculating the field of an opaque source and the field scattered by an inhomogeneous inclusion in a planar layered waveguide

Acoustical Physics - A method for calculating the resulting field of an opaque radiator and the field scattered by an inhomogeneous inclusion in a planar layered waveguide is described. The...     

Isotopic effect in the width of a giant dipole resonance in light nuclei

An isotopic effect in the widths of giant dipole resonances is established on the basis of an analysis of the latest systematics of photoabsorption cross sections for nuclei containing 12 to 65 nucleons. This effect arises owing to isospin splitting of a giant resonance and is enhanced by its configuration splitting.     

Spatial deterministic chaos in optical systems and methods of its modeling

The phenomenon of spatial deterministic chaos is described. A transition from an ordinary differential equation to a discrete map is justified for modeling of the chaos. Methods of studying the chaos dynamics in this model are suggested. It is established how the physical properties of a nonlinear ring interferometer influence the structure of charts of the Lyapunov exponents. The approaches developed in the present study allow an optical cryptosystem to be optimized.__________Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 65–71, December, 2004.     

Experience of Control over Process of Chemical-Informational Synthesis

Conditions under which various kinds of carbon nanoparticles are obtained by thermal oxidative conversion of methane in chlorine in the temperature range 20-500°C were studied. The influence exerted by conditions of synthesis of nanodispersed carbon on the properties of its samples was analyzed.     

The effect of high electric fields on the structure and dielectric properties of the B2 phase

Dielectric studies are presented of a banana-shaped compound that exhibits the antiferroelectric B₂ phase. Upon application and subsequent removal of strong electric fields the textures and dielectric properties of the phase drastically change. Most notable is the huge increase of the low frequency permittivity. This behaviour would suggest the induction of ferroelectricity by the electric field.     

A Study of Drop Size Distribution in Multistage Bubble Extractor

Results obtained in determining experimentally the mean volume-surface drop diameter of the dispersed phase in a multistage bubble extractor are presented.