Advances in Modeling Sorption and Diffusion of Moisture in Porous Reactive Materials

• Published in: Chemphyschem Vol. 15; no. 9; pp. 1809 - 1820
• Main Authors: Harley, Stephen J., Glascoe, Elizabeth A., Lewicki, James P., Maxwell, Robert S.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 23-06-2014; WILEY‐VCH Verlag; Wiley; Wiley Subscription Services, Inc
• Subjects: Chemistry; Colloidal state and disperse state; computational chemistry; Diffusion; Exact sciences and technology; General and physical chemistry; Porous materials; silicon; Sorption; Surface physical chemistry; water chemistry; Water; Sorption; Adsorption; Silicon; Diffusion; computational chemistry; water chemistry; Porous material; Modeling; silicon sorption; diffusion; silicon; sorption
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.201301097

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.
Suck it up! Moisture‐vapor‐uptake experiments were performed on a silica‐filled poly(dimethylsiloxane) network and modeled by using two different approaches (see figure). The data was modeled by using established methods and the model parameters were used to predict moisture uptake in a sample. A high‐fidelity modeling approach is derived here and used to improve the modeling of moisture uptake and diffusion.