Expeditious Modeling of Vapor Transport and Reactions in Polymeric Materials

We present a methodology for approximating dynamic adsorption of vapor coupled with diffusion in polymeric materials. In previous publications, the dynamic adsorption was represented by ordinary differential equations (ODEs) and solved in concentration and parameter space. To accelerate the calculation, we have developed a statistical approximation method using computationally cheap surrogate models (e.g., algebraic polynomials) that replace the ODE solutions of adsorption and are coupled with the diffusion equations. Since the polynomial presentation of the adsorption term is obtained in a standard format prior to modeling coupled sorption-diffusion, the adsorption operator can be expressed as input data in the transport code. Compared to conventional operator-splitting methods, the polynomial approximation of adsorption offers better computational efficiency. The methodology is demonstrated and validated using a dynamic Langmuir adsorption model that is coupled to diffusion and absorption models and applied to a water vapor sorption-diffusion process in polydimethylsiloxane polymers. (C) 2017 American Institute of Chemical Engineers AIChE