| Autor: |
Tainter, C. J., Shi, L., Skinner, J. L. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 4/7/2014, Vol. 140 Issue 13, p134503-1-134503-12, 12p, 3 Charts, 11 Graphs |
| Abstrakt: |
We use the E3B water simulation model (which explicitly includes three-body interactions) and molecular dynamics simulations to study the structure of low- and high-density amorphous ices. We find that the "interstitial" molecule in high-density amorphous ice, which is responsible for the higher density, is not hydrogen bonded to the central molecule or its nearest neighbors. This molecule enforces a wider range of local environments as demonstrated by the tetrahedral order parameter, whereas the local structure of low-density amorphous ice is more ordered.We also present theoretical vibrational spectra (infrared, Raman, and two-dimensional infrared) for the amorphous phases, for both HOD/D2O and H2O. The results are in qualitative agreement with experiment and reflect the fact that low-density amorphous ice is more ordered, with stronger hydrogen bonds, compared to high-density amorphous ice. For both the structural analysis and spectral calculations, we compare the results for the amorphous ices with those for crystalline ice Ih and supercooled water. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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