Computer simulation of block polymerization of 1,6-Hexanediol Diacrylate

In this paper, a computer model of the block three-dimensional free-radical polymerization of 1,6-Hexanediol Diacrylate (HDDA) is proposed. The model of the reaction system is based on an ideal mixing reactor. The reaction process is modeled by the Monte Carlo method. Accounting for the diffusion inhibition of the reaction is described using the free volume model. An adequate description of the experimental data of the calculated conversion rate curve is obtained. The nature of the change in the rate constant of the growth reaction with increasing conversion is shown.

MODELLING OF TIME-DEPENDENT BEHAVIOUR OF PARTICULATE THERMOSET POLYMERS

A preliminary study of a numerical model describing the behaviour of polymer-based composites is presented. The numerical model consists of three main parts. The first is the microplane M4 model, which is the main part of the model and is used to simulate elastoplastic behaviour and damage. The second part consists of a generalized Maxwell model, which adds the effect of linear creep of the material to the calculation. The last part is a free volume model that extends the linear creep to the nonlinear creep. The creep is calculated on the deviatoric part of the normal stress of each microplane, which allows the model to capture the polymer behaviour adequately without adjusting the free volume of the model.

Characteristics of Gas Permeation Behaviour in Multilayer Thin Film Composite Membranes for CO2 Separation

Porous, porous/gutter layer and porous/gutter layer/selective layer types of membranes were investigated for their gas transport properties in order to derive an improved description of the transport performance of thin film composite membranes (TFCM). A model describing the individual contributions of the different layers’ mass transfer resistances was developed. The proposed method allows for the prediction of permeation behaviour with standard deviations (SD) up to 10%. The porous support structures were described using the Dusty Gas Model (based on the Maxwell–Stefan multicomponent mass transfer approach) whilst the permeation in the dense gutter and separation layers was described by applicable models such as the Free-Volume model, using parameters derived from single gas time lag measurements. The model also accounts for the thermal expansion of the dense layers at pressure differences below 100 kPa. Using the model, the thickness of a silicone-based gutter layer was calculated from permeation measurements. The resulting value differed by a maximum of 30 nm to the thickness determined by scanning electron microscopy.

Numerical Analysis of the Impact Fracture of Metallic Glass Based on Free Volume Model

The yield behavior of amorphous metals including the metallic glass shows intrinsic dependence on the hydrostatic stress, so that yield criterion models such as Mohr-Coulomb and Drucker-Prager are often used. Both the models can explain the asymmetry in the yield stress under uniaxial compression and tension conditions, while the asymmetry in the angle of fracture surface is not able to be determined based on any of those models. The free volume model is able to provide that foundation. Shibutani et al. proposed a new constitutive model for amorphous metals that was derived from some free volume models and the flow rule using the Drucker-Prager yield function as a plastic potential, and investigated the yield behavior and the formation of localized shear band under some temperature conditions using the implicit static FEM code. The formation of shear bands is an unstable phenomenon that is greatly affected by the initial imperfection. In this model, on the other hand, the temperature or the strain rate also affects the yield behavior considerably. In this study, the impact fracture of metallic glass was investigated by implementing the constitutive model proposed by Shibutani et al. into the explicit dynamic FEM code DYNA3D, with laying emphasis on reproducing asymmetry in the angle of fracture surface and the examination of effects of strain rate and temperature change.