A model for transient diffusion in bidisperse pore structures

A bidisperse model for transient diffusion and adsorption processes in porous materials is presented in this paper.The mathematical model is solved by numerical methods based on finite elements combined with the linear driving force approximation.A criterion based on the model to identify the diffusion controlling mechanism(macropore diffusion,micropore diffusion,or both)is proposed.The effects of different adsorption isotherms(linear,Freundlich,or Langmuir)on the concentration profiles and on curves of fractional uptake versus time are investigated.In addition,the influences of model parameters concerning the pore networks on the fractional uptake are studied as well.

Gas–solid interaction force from direct numerical simulation (DNS) of binary systems with extreme diameter ratios

Fluid-particle systems as commonly encountered in chemical, metallurgical and petroleum industries are mostly polydisperse in nature. However, the relations used to describe fluid-particle interactions are originally derived from monodisperse systems, with ad hoc modifications to account for polydispersity. In previous work it was shown that for bidisperse systems with moderate diameter ratios of 1：2 to 1：4, this approach leads to discrepancies, and a correction factor is needed. In this work we demonstrate that this correction factor also holds for more extreme diameter ratios of 1：5, 1：7 and 1： 10, although the force on the large particles is slightly overestimated when using the correction factor. The main origin of the correction is that the void surrounding the large particles becomes less in case ofa bidisperse mixture, as compared to a monodisperse system with the same volume fraction. We further investigated this discrepancy by calculating the volume per particle by means of Voronoi tessellation.

Monte Carlo Simulation of the Structure of Mono-and Bidisperse Polyethylene Nanocomposites

The structure of bidisperse polyethylene（PE） nanocomposite mixtures of 50：50（by mole） of long and short chains of C160H322/C80H162 and C160H322/C40H82 filled with spherical nanoparticles were investigated by a coarse-grained, on lattice Monte Carlo method using rotational isomeric state theory for short-range and Lennard-Jones for long-range energetic interactions. Simulations were performed to evaluate the effect of wall-to-wall distance between fillers（D）, polymer-filler interaction（w） and polydispersity（number of short chains in the mixture） on the behavior of the long PE chains. The results indicate that long chain conformation statistics remain Gaussian regardless of the effects of confinement, interaction strength and polydispersity. The various long PE subchain structures（bridges, dangling ends, trains, and loops） are influenced strongly by confinement whereas monomer-filler interaction and polydispersity did not have any impact. In addition, the average number of subchain segments per filler in bidisperse PE nanocomposites decreased by about 50% compared to the nanocomposite system with monodisperse PE chains. The presence of short PE chains in the polymer matrix leads to a reduction of the repeat unit density of long PE chains at the interface suggesting that the interface is preferentially populated by short chains.