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Weight-Averaged Anharmonic Vibrational Analysis of Hydration Structures of Polyamide 6

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journal contribution
posted on 09.06.2017, 16:50 by Bo Thomsen, Tomonori Kawakami, Isamu Shigemoto, Yuji Sugita, Kiyoshi Yagi
Structures of polyamide 6 are investigated for different hydration levels using molecular dynamics (MD) simulations and quantum vibrational calculations. The MD simulations have shown that hydration leads to an increase in the diffusion coefficient, accompanied by a growth of water clusters in the polymer. The IR difference spectra upon hydration are calculated using a weight-averaged method incorporating anharmonicity of the potential energy surface. The predicted IR difference spectrum for the amide A band is in quantitative agreement with the experiment [Iwamoto, R.; Murase, H. J. Polym. Sci., Part B: Polym. Phys. 2003, 41, 1722−1729]. The proposed method, combined with experimental IR difference spectra, makes it feasible to elucidate the atomistic structure of hydrated polymer materials.