Hiromichi Hoshina, Takuro Kanemura, Chiko Otani, Michael Ruggiero
https://chemrxiv.org/articles/Exploring_the_Dynamics_of_Bound_Water_in_Nylon_Polymers_with_Terahertz_Spectroscopy/10007027
Terahertz (THz) spectroscopy was used to observe adsorbed water structure and dynamics within polymer films, ultimately providing a strong rationale for the observed rates of water desorption. The THz absorption spectra of nylon-6 films undergoes drastic changes during the hydration and drying process. Additionally, the structural change from g to a crystals, induced by the hydration, was observed by the characteristic band of a-nylon-6 at 6.5 THz. Importantly, the THz spectra of adsorbed water, as well as deuterated water, within in the nylon films were observed by the continuous measurement of a-nylon during dehydration. The differential spectra clearly show three absorption bands of water molecules named Peak I, II and III, which behaved differently between the H2O and D2O materials. The spectra were assigned using a combination of ab initio molecular dynamics simulations and solid-state density functional theory calculations, and were compared to previous spectral assignments of bulk water. The results show that the inclusion of H2O and D2O into polymer films results in a distinct set of spectral features that, while similar in frequencies to the dynamics of bulk water, represent significantly different motions owing to the unique chemical environment within the material. These results highlight the significant utility of using THz spectroscopy to study the hydration dynamics and spectral signature of bound water in this important class of materials.
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