Ionic polymers with tunable liquid‐crystalline properties

Side‐chain polyesters were synthesized from N‐octyl‐, N‐dodecyl‐ or N‐hexadecyl‐diethanolamine and succinic acid anhydride. These polyesters were then transformed into polyester hydrochlorides by protonation of the amino groups using different amounts of HCl (20–100 mol%). Above 60 mol% the reaction is not quantitative and a degree of protonation of up to 88% is obtained. The structures of the synthesized polyesters and their hydrochlorides were determined by ¹H nuclear magnetic resonance spectroscopy. The thermal properties of the synthesized polyesters and their hydrochlorides were also studied using differential scanning calorimetry in relation to the side‐chain length and the degree of polyester protonation. The polyester with octyl side chains and its hydrochlorides were amorphous liquids at room temperature, while the polyester and polyester hydrochlorides with hexadecyl side chains formed a smectic crystalline phase, S_mB, or its tilted analogues. The polyester with a dodecyl side chain was also an amorphous liquid at room temperature, while its hydrochlorides with various degrees of protonation were smectic liquid crystals, as determined by X‐ray diffraction. By simply varying the degree of protonation the liquid crystal isotropization temperature was increased from 32 °C to 82 °C. Copyright © 2011 Society of Chemical Industry     

Damage driven crack initiation and propagation in ductile metals using XFEM

Originally Continuum Damage Mechanics and Fracture Mechanics evolved separately. However, when it comes to ductile fracture, an unified approach is quite beneficial for an accurate modelling of this phenomenon. Ductile materials may undergo moderate to large plastic deformations and internal degradation phenomena which are well described by continuum theories. Nevertheless in the final stages of failure, a discontinuous methodology is essential to represent surface decohesion and macro-crack propagation. In this work, XFEM is combined with the Lemaitre ductile damage model in a way that crack initiation and propagation are governed by the evolution of damage. The model was built under a finite strain assumption and a non-local integral formulation is applied to avoid pathological mesh dependence. The efficiency of the proposed methodology is evaluated through various numerical examples.     

Application of bicubic splines in the boundary element method

In this paper, we proposed the method for improving the accuracy of BEM, which is based on application of bicubic splines for interpolation functions. Application of bicubic splines ensures continuity of class C¹ at the boundaries of element. Such an interpolation results in smooth approximation of the surface sources leading to high accuracy of computation. Set of integral equations is solved by implementation of Galerkin method for determination of unknown coefficients.The accuracy of the proposed approach is illustrated by comparison of the solution of electric field in thin-plate capacitor by BEM using bicubic splines, second-order polynomial, linear and piecewise-constant interpolation.     

Can twinning stabilize B19′ structure in NiTi martensite?

Although experimental observations determine the martensite structure of NiTi as monoclinic (B19′), ab-initio calculations show that, after a full optimization of the lattice, the ideal martensite structure relaxes into orthorhombic B33 one. This paper presents a first principles investigation of the structure of (100) compound twins in martensite. The results obtained by means of two different computational codes show that the optimized structure of twin cells is very close to that of B19′ martensite. This indicates that twinning can significantly contribute to mechanisms stabilizing the B19′ structure in real martensite samples.     

BEM simulation of compressible fluid flow in an enclosure induced by thermoacoustic waves

The problem of unsteady compressible fluid flow in an enclosure induced by thermoacoustic waves is studied numerically. Full compressible set of Navier–Stokes equations are considered and numerically solved by boundary-domain integral equations approach coupled with wavelet compression and domain decomposition to achieve numerical efficiency. The thermal energy equation is written in its most general form including the Rayleigh and reversible expansion rate terms. Both, the classical Fourier heat flux model and wave heat conduction model are investigated.The velocity–vorticity formulation of the governing Navier–Stokes equations is employed, while the pressure field is evaluated from the corresponding pressure Poisson equation. Material properties are taken to be for the perfect gas, and assumed to be pressure and temperature dependent.     

Combustion synthesis of LaSi3N5:Eu2+ phosphor powders

LaSi₃N₅:Eu²⁺ phosphor powders were prepared by a highly efficient combustion synthesis method. It was found that the compositions of the raw powder mixtures had great influences on the phase compositions and particle morphologies of the synthesized powders. By selecting appropriate starting compositions and combustion parameters, single phase LaSi₃N₅:Eu²⁺ phosphors could be synthesized. When excited by a UV light, the LaSi₃N₅:Eu²⁺ phosphors emitted green light. The wavelength and intensity of the emission spectra were affected by the amount of Eu²⁺ dopant. With increasing amount of Eu²⁺ dopant, concentration quenching could occur and emission spectra shifted to longer wavelengths.     

Magnetic behavior of nickel–bismuth ferrite synthesized by a combined sol–gel/thermal method

The bulk NiFe_2?xBi_xO₄ ferrites with various Bi³⁺ concentration (x=0, 0.1, 0.15) were synthesized via sol–gel procedure, starting from nickel, bismuth and iron nitrate powders, followed by the conventional thermal treatment. The structural and magnetic properties of the as-prepared ferrites were studied by means of X-ray diffraction, alternating gradient force magnetometry and Faraday balance. The anisotropy constant was determined by the law of approach to saturation (LAS) model. An increasing Bi³⁺ concentration in NiFe_2?xBi_xO₄ leads to a decrease in the saturation magnetization, Néel temperature and the anisotropy constant of the material.     

Modelling of pharmaceutical tablet swelling and dissolution using discrete element method

This work presents a novel use of the Discrete Element Method (DEM) combined with inter-particle mass transfer in order to simulate polymer swelling and dissolution. Each particle can absorb water and swell, pushing on its neighbours and causing an overall expansion. Once the disentanglement threshold is reached, the polymer dissolves and the particle reduces in size. This paper applies DEM to simulate the radial swelling and dissolution of cylindrical tablets. The method was validated against exact numerical solution of the same system to assess the accuracy of the DEM simulations for different DEM particle sizes. Parametric studies were done to assess the impact of physical parameters – namely the concentration-dependent diffusion coefficient of water through the polymer, the dissolution rate constant of the polymer and the disentanglement threshold of the polymer – on the radial expansion of the tablet. It was found that different settings of the concentration-dependent water diffusion coefficient function could produce similar radial expansion curves but with different internal concentration profiles. Increasing the dissolution rate constant or decreasing the disentanglement threshold of the polymer caused a reduction in the maximum radius of tablet. Lastly, ATR-FTIR spectroscopic imaging was used to obtain chemical images of a pure hydroxy-propyl methylcellulose (HPMC) tablet swelling and dissolving. The model was optimised to match both the HPMC tablet radius and the concentration profiles over time.