The effect of the shape and size of the pores on the mechanical properties of porous HAP-based bioceramics

In this study, the influence of the shape and size of the pores on the mechanical properties of the obtained porous HAP-based bioceramics was investigated. The porous HAP-based bioceramics were obtained starting from spherical calcium hydroxyapatite powder, obtained by hydrothermal syntheses. The number of shapeless inter-agglomerate pores decreased and amount of spherical intra-agglomerate pores increased on increasing the sintering temperature from 1100 °C to 1250 °C. The shape of pores also changed with thermal treatment of specimens; the small pores remained spherical while the larger pores became more spherical in shape, as was proved by image analysis. A three-dimensional, finite element unit cell model was applied to evaluate the influence of pore shape on the mechanical strength of HAP ceramics. By analyzing the effect of the shape of pores to the fracture toughness of sintered porous HAP bioceramics, it was observed that the more spherical the pores were, the tougher became the bioceramics. After sintering at 1250 °C for 2 h, measured toughness was 1.31 MPa m^1/2, which is a relatively high value for this type of bioceramics.     

Determination of the activation energies of diffusion of organic molecules in poly(ethylene terephthalate)

Poly(ethylene terephthalate) (PET) is a highly inert packaging material that exhibits low interaction with foodstuff and consequently a limited diffusion of migrants. Migration modeling can therefore be used as an alternative to experimental migration tests in order to confirm compliance of PET packaging materials with food laws. The most important factor for predicting migration using mathematical models is the diffusion coefficient of the migrant in PET. However, current models that predict this parameter are typically based on worst‐case scenarios and thereby significantly over‐estimate the degree of migration. The key parameter for developing more realistic migration models is the activation energy of diffusion of potential migrants in PET, but experimental data on this are scarcely available in the scientific literature. The aim of the present study was therefore to develop a fast and precise method for determining diffusion coefficients and activation energies of diffusion of organic compounds in PET. Activation energies of diffusion for 13 organic compounds in PET were determined via their diffusion coefficient temperature dependencies. The molecular weight and activation energy of diffusion for the compounds investigated in this study were correlated, offering a basis for a new approach in predicting diffusion coefficients for use in migration modeling. The proposed method is a suitable tool to establish the datasets needed to refine the current migration model. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013     

Modeling reaction kinetics of rigid polyurethane foaming process

A theoretical model was developed to simulate the polyurethane foaming process for a rigid foam. In the model, multiple ordinary differential equations were solved by MATLAB and the model was able to predict temperature profiles by inputting foam recipe information. This initial study on foam modeling focusses on reaction kinetic parameters that were fitted to experimental temperature data as a function of time. The modeling was able to accurately model temperature profiles of single‐polyol polyurethane formulations and was able to accurately predict temperature profiles of mixtures based on pure component kinetic parameters. A primary goal of this work is to expedite the ability to develop new foam formulations by simulation—especially for incorporation of new bio‐based polyols into formulations. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 1131‐1138, 2013     

REACTOR MODELING OF AN INNOVATIVE LIQUID-SOLID CIRCULATING MOVING BED FOR THE SYNTHESIS OF LINEAR ALKYL BENZENES

The circulating moving bed is an innovative coupled reactor for producing linear alkyl benzenes. It can be used with shorter life span catalysts compared to traditional fixed bed reactors. A model is developed in which the effect of catalyst deactivation on the reaction is simulated using infinitesimal balance equations. The results of step changes between steady states and unsteady states have been calculated with the model.     

Computational Fluid Dynamics modeling of micromixing performance in presence of microparticles in a tubular sonoreactor

This paper reports the results of CFD modeling for evaluating micromixing efficiency in presence of polymeric microparticles in a continuous tubular sonoreactor. The studied tubular sonoreactor was equipped with four 1.7 MHz ultrasound transducers and micromixing efficiency was analyzed using Villermaux/Dushman reaction. The main objective of this study is to illustrate the simultaneous effects of 1.7 MHz ultrasound waves and polymeric microparticles on micromixing performance from the fluid dynamics point of view. In order to model the presence of these microparticles, the Eulerian multiphase model was applied based on kinetic theory of granular flow. The dynamic mesh method was used to model the vibration of 1.7 MHz piezoelectric transducers. CFD modeling results indicate the positive effects of the presence of microparticles on micromixing efficiency and more efficient velocity distribution inside the sonoreactor. This was interpreted as the ability of high frequency ultrasound waves (1.7 MHz) to move and disperse the microparticles.     

Steady state and dynamic modeling of spiral wound wastewater reverse osmosis process

Reverse osmosis (RO) is one of the most important technologies used in wastewater treatment plants due to high contaminant rejection and low utilization of energy in comparison to other treatment procedures. For single-component spiral-wound reverse osmosis membrane process, one dimensional steady state and dynamic mathematical models have been developed based on the solution-diffusion model coupled with the concentration polarization mechanism. The model has been validated against reported data for wastewater treatment from literature at steady state conditions. Detailed simulation using the dynamic model has been carried out in order to gain deeper insight of the process. The effect of feed flow rate, pressure, temperature and concentration of pollutants on the performance of the process measured in terms of salt rejection, recovery ratio and permeate flux has been investigated.     

Molecular Dynamics Simulation of the Crystallizable Fragment of IgG1—Insights for the Design of Fcabs

An interesting format in the development of therapeutic monoclonal antibodies uses the crystallizable fragment of IgG1 as starting scaffold. Engineering of its structural loops allows generation of an antigen binding site. However, this might impair the molecule’s conformational stability, which can be overcome by introducing stabilizing point mutations in the CH3 domains. These point mutations often affect the stability and unfolding behavior of both the CH2 and CH3 domains. In order to understand this cross-talk, molecular dynamics simulations of the domains of the Fc fragment of human IgG1 are reported. The structure of human IgG1-Fc obtained from X-ray crystallography is used as a starting point for simulations of the wild-type protein at two different pH values. The stabilizing effect of a single point mutation in the CH3 domain as well as the impact of the hinge region and the glycan tree structure connected to the CH2 domains is investigated. Regions of high local flexibility were identified as potential sites for engineering antigen binding sites. Obtained data are discussed with respect to the available X-ray structure of IgG1-Fc, directed evolution approaches that screen for stability and use of the scaffold IgG1-Fc in the design of antigen binding Fc proteins.     

Distribution of Matrix Cracks in a Uniaxial Ceramic Composite

Conventional shear-lag analyses of matrix cracking and debonding in uniaxial composites loaded in tension predict that the matrix stress varies only very slowly with position except near existing cracks. It therefore follows that the location of subsequent cracks is very sensitive to minor local variations in matrix strength, leading to significant statistical variation in crack spacing. This question is investigated using a discrete random process model of a composite and by direct experimental measurements of crack spacing. In the limit of a completely homogeneous composite, it is shown that the crack spacing distribution tends to an inverse square distribution between the theoretical maximum spacing and half that value. The random process model recovers this behavior in the limit and exhibits an approximately Weibull distribution of crack spacings when the matrix strength has significant variance. The theoretical predictions are compared with experimental results obtained for a unidirectional ceramic-matrix composite (SiC fibers in a calcium aluminosilicate matrix). The experimental results exhibit features similar to those predicted by the model and are compatible with a matrix strength whose standard deviation is of the order of 40% of the mean strength. An important point is that, with this magnitude of strength variation, the material exhibits a significant size effect and it is essential to take this into account in estimating the mean crack spacing from the corresponding mean matrix properties.