Dynamics of nanofibres conveyed by low Reynolds number flow in a microchannel

In this paper we aim to create an experimental and numerical model of nano and micro filaments suspended in a confined Poiseuille flow. The experimental data obtained for short nanofibres will help to elucidate fundamental questions concerning mobility and deformation of biological macromolecules due to hydrodynamic stresses from the surrounding fluid motion. Nanofibres used in the experiments are obtained by electrospinning polymer solutions. Their typical dimensions are 100–1000 μm (length) and 0.1–1 μm (diameter). The nanofibre dynamics is followed experimentally under a fluorescence microscope. A precise multipole expansion method of solving the Stokes equations, and its numerical implementation are used to construct a bead-spring model of a filament moving in a Poiseuille flow between two infinite parallel walls. Simulations show typical behaviour of elongated macromolecules. Depending on the parameters, folding and unfolding sequences of a flexible filament are observed, or a rotational and translation motion of a shape-preserving filament. An important result of our experiments is that nanofibres do not significantly change their shape while interacting with a micro-flow. It appeared that their rotational motion is better reproduced by the shape-preserving Stokesian bead model with all pairs of beads connected by springs, omitting explicit bending forces.     

The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients

The recently determined accurate values of the nuclear quadrupole coupling constant of the Sb nucleus in SbN, SbP, SbF, and SbCl and the calculated electric-field gradients at Sb in these molecules are used to obtain the nuclear quadrupole moment of 121Sb and 123Sb. The calculation of the electric-field gradient has been carried out by using the infinite-order two-component relativistic method in the scalar approximation. The accompanying change of picture of the electric-field gradient operator has been accounted for by employing the shifted nucleus model of nuclear quadrupoles. The electron correlation effects are calculated at the level of the coupled cluster approximation. The present calculations give the "molecular" value of the nuclear quadrupole moment of 121Sb equal to -556+/-24 mb which is considerably different from the old "recommended" value of -360+/-40 mb and also differs from the recent "solid-state" result (-669+/-15 mb). The validation of the present data is comprehensively discussed.     

Perturbation improvement of SCF orbitals

A simple method for the perturbation improvement of SCF orbitals, based on the appropriate variation principle, is described. The method allows for the optimal extension of the original basis set without re-optimization of all the orbital exponents and guarantees the best lowering of the total energy. The numerical illustration of the proposed variation scheme is also given.     

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb

Summary The technique developed earlier for the generation of the so-called first-order polarized basis sets for accurate non-relativistic calculations of molecular electric properties is used to obtain similar basis sets suitable for calculations in the Douglas-Kroll no-pair approximation. The corresponding (relativistic) basis sets are devised for atoms of the Groups Ib and IIb of the periodic table and tested in calculations of atomic polarizabilities and dipole moments of the coinage metal hydrides. Excellent performance of these basis sets has been found in the case of molecular calculations.     

ChemInform Abstract: Theoretical Study of Structure and Spectra of Cage Clusters (H2O)n,n = 7—10

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