Chang-Gai FAN; ;;Faqin Dong
. 2014, 45(08): 15-0.
Abstract (
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In this paper, numerical simulations are performed to study the solubility, diffusion, permeability of gas molecules in Fluorine substituent polymers (Parylene AF4 and Parylene AF8). A model of the molecular chain for Parylene AF4 and Parylene AF8 polymer with 300 repeat units was established and structural optimized with energy minimization and annealing based on the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field in Material Studio (MS) software of Accelrys. The free volume and its distributions in the polymeric model indicated that the Parylene AF4 and Parylene AF8 has small free volume, it is not easy to form the available channel for gas molecules permeation. The diffusion, solubility and permeability coefficients of some gaseous molecules in the model were also calculated based on the combined methods of Molecular Dynamics (MD) with Great Canonical Monte Carlo methods (GCMC). In contrast with the results of previous research on Parylene C, the simulated data showed that Parylene AF4 and Parylene AF8 have better barrier for the larger size molecules (such as H2O, H2S, SO2, Cl2, etc.). The trajectories of penetrant molecules diffusing in the model demonstrated that the molecules transferred or moved in polymer with a “hopping diffusion” behavior.