Advances in Modeling Sorption and Diffusion of Moisture in Porous Reactive Materials |
| |
Authors: | Dr Stephen J Harley Dr Elizabeth A Glascoe Dr James P Lewicki Dr Robert S Maxwell |
| |
Affiliation: | Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550‐9698 (USA) |
| |
Abstract: | Water‐vapor‐uptake experiments were performed on a silica‐filled poly(dimethylsiloxane) (PDMS) network and modeled by using two different approaches. The data was modeled by using established methods and the model parameters were used to predict moisture uptake in a sample. The predictions are reasonably good, but not outstanding; many of the shortcomings of the modeling are discussed. A high‐fidelity modeling approach is derived and used to improve the modeling of moisture uptake and diffusion. Our modeling approach captures the physics and kinetics of diffusion and adsorption/desorption, simultaneously. It predicts uptake better than the established method; more importantly, it is also able to predict outgassing. The material used for these studies is a filled‐PDMS network; physical interpretations concerning the sorption and diffusion of moisture in this network are discussed. |
| |
Keywords: | computational chemistry diffusion silicon sorption water chemistry |
|
|