Water Diffusion in Amorphous Hydrophilic Systems: A Stop and Go Process
2015
Kulasinski, Karol | Guyer, Robert | Derome, Dominique | Carmeliet, Jan
The diffusion of H₂O in three amorphous polymer–H₂O systems is studied as a function of H₂O content using molecular dynamics. A picture of H₂O molecule motion comprising alternating steps of being bound at an adsorption site (“stop”) and moving (“go”) emerges. This picture is made quantitative. The bound time, frequency of stop–go steps, and tortuosity all decrease with H₂O content. Fourier analysis of particle motion during bound time segments provides a measure of an attempt frequency that is connected quantitatively to the bound time and an activation energy of a hydrogen bond. For increasing H₂O content, the polymer–H₂O systems swell, leading to an increase in the diffusion coefficient and porosity and a decrease in activation energy.
显示更多 [+] 显示较少 [-]