期刊
CHEMPHYSCHEM
卷 15, 期 9, 页码 1809-1820出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201301097
关键词
computational chemistry; diffusion; silicon; sorption; water chemistry
资金
- Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344, LLNL-JRNL-641873]
Water-vapor-uptake experiments were performed on a silicafilled 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.
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