Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy

Journal of Materials Science - Phase separation is a relevant mode of transformation for microstructure development in multicomponent alloys. Its occurrence can drastically alter the composition...     

Light-induced electron spin polarization in the ground state of water-soluble copper porphyrins

Light-induced spin-polarized transient EPR spectra are reported for several water-soluble copper porphyrins. The spectra are assigned to the doublet ground state, with emissive spin polarization resulting from photoexcitation and subsequent electronic relaxation. In contrast to other systems for which polarization of a doublet ground state has been observed, the exchange interactions in the copper porphyrins are strong and the geometry is fixed. It is proposed that intersystem crossing from the photoexcited trip-doublet to the trip-quartet state can lead to net polarization of the spin system and that this polarization is maintained during electronic decay, possibly via charge-transfer and exciplex states. The intensity of the observed spin polarization is essentially independent of the molecular orientation in the external field, but is strongly dependent on the nature of the charged peripheral groups. Possible reasons for this behavior are discussed.     

掺杂铁电纳米粉的液晶的电光特性

铁电纳米粒子悬浮在向列相液晶母体中，增强介电各向异性，而且对施加的电场信号敏感。本文也展示了纳米粒子对所述复合材料可实现的总的相变的作用。这种方法也许可应用于设计新型显示材料。     

Entropy Based Approach to Data Loss Reparation Through the Indeterminate Fine-Grained Parallel Computation

The new method of a gap recovery in symbol sequences is presented. A covering is combined from the suitable reasonably short strings of the parts of a sequence available for observation. Two criteria are introduced to choose the best covering. It must yield the maximum of entropy of a frequency dictionary developed over the sequence obtained due to the recovery, if an overlapping combined from the copies of strings from the available parts of the sequence exists. The second criterion identifies the best covering in case when one has to use any string to cover the gap; here the best covering must yield the minimum of specific entropy of the frequency dictionary developed over the available parts of the sequence against the one developed over the entire sequence obtained due to the recovery. Kirdin kinetic machine which is the ideal fine-grained structureless computer has been used to resolve the problem of the reconstruction of a gap in symbol sequence.     

Some kinetic aspects of unsteady-state partial oxidation reactions. Dynamic processes on metal oxide surfaces

It is shown that steady-state kinetic data do not allow the discrimination between the redox and associated mechanisms of the partial oxidation reactions. A discrimination between these mechanisms was performed using transient experiments. The obtained rate expressions are in agreement with experimental kinetic data for catalytic partial oxidation of o-xylene.

An influence of the conjugate oxidation of a catalyst surface on dynamics and kinetics of the heterogeneous catalytic oxidative reactions is considered. Computing simulation of methane oxidative coupling of methane reaction at lowered temperature and elevated pressure has been performed. It showed that the reaction order with respect to oxygen exceeding unity is consistent with the chain branching mechanism of the reaction in the presence of TiSi₂ and TiB₂ and showed the important role of the branching chain cycles in the low-temperature OCM reaction at elevated pressure.     

Thermodynamic state of reinforced interpenetrating polymer networks

The free energies of mixing of two networks in the interpenetrating polymer network based on crosslinked polyurethane and poly(ester acrylate) have been determined by the vapour sorption method. It was established that the constituent networks in the IPN are not miscible. The introduction of fillers of different chemical nature increases the compatibility. The thermodynamic affinity of the fillers to the individual networks and IPN was estimated. It was established that when the free energy of interaction of one or both components of the IPN with the filler is negative, reinforcement leads to the formation of a compatible and equilibrium system. For fillers having no affinity to the polymers, compatibilization is observed, which is connected with slowing down of phase separation in the system in the presence of filler.     

Surface adsorption of comb polymers by Monte Carlo simulations

This paper reports off-lattice Monte Carlo simulations of highly-branched comb homopolymers weakly adsorbed on a flat, featureless surface showing only covolume and dispersion interactions with the adsorbate. A minimal coarse-grained model, described by hard spheres connected by harmonic springs, was employed. The interaction energy of the adsorbed combs and linear chains is first discussed as a function of the molecular mass and of the number of beads in contact with the surface. The molecular size is then investigated as a function of backbone length and branching density at a fixed arm size. The apparent swelling exponents of the adsorbed combs are larger than those of the corresponding linear chains, and much larger than that of the free molecules. This result indicates a surface-induced stiffening of the comb backbone, further studied through the persistence length l_pers. It is found that l_pers increases upon adsorption over the free-molecule value, more so the larger is the branching density. Finally, the thickness of the adsorbed layer, the surface-induced molecular anisotropy and the molecular aspect ratio are investigated as a function of branching density and molecular mass.     

Space–Time and ALE-VMS Techniques for Patient-Specific Cardiovascular Fluid–Structure Interaction Modeling

This is an extensive overview of the core and special space?Ctime and Arbitrary Lagrangian?CEulerian (ALE) techniques developed by the authors?? research teams for patient-specific cardiovascular fluid?Cstructure interaction (FSI) modeling. The core techniques are the ALE-based variational multiscale (ALE-VMS) method, the Deforming-Spatial-Domain/Stabilized Space?CTime formulation, and the stabilized space?Ctime FSI technique. The special techniques include methods for calculating an estimated zero-pressure arterial geometry, prestressing of the blood vessel wall, a special mapping technique for specifying the velocity profile at an inflow boundary with non-circular shape, techniques for using variable arterial wall thickness, mesh generation techniques for building layers of refined fluid mechanics mesh near the arterial walls, a recipe for pre-FSI computations that improve the convergence of the FSI computations, the Sequentially-Coupled Arterial FSI technique and its multiscale versions, techniques for the projection of fluid?Cstructure interface stresses, calculation of the wall shear stress and oscillatory shear index, arterial-surface extraction and boundary condition techniques, and a scaling technique for specifying a more realistic volumetric flow rate. With results from earlier computations, we show how these core and special FSI techniques work in patient-specific cardiovascular simulations.