By performing computer simulations of water with the TIP5P potential we show that structures formed by two or more hydrogen bonds affect the dynamical and static properties of water, especially in the vicinity of freezing temperature. In particular, the short time correlation between two coupled hydrogen bonds cannot be predicted assuming the statistical independence of the single hydrogen bonds. This introduces an additional relaxation time of similar to9 ps close to the freezing point. We also find that the time persistence of structures formed by several hydrogen bonds (the first solvation shell) correlates with the local density, which is smaller around water molecules with a long-living environment
Correlations among hydrogen bonds in liquid water / Raiteri, P.; Laio, A.; Parrinello, M.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 93:8(2004). [10.1103/PhysRevLett.93.087801]
Correlations among hydrogen bonds in liquid water
Laio, A.;
2004-01-01
Abstract
By performing computer simulations of water with the TIP5P potential we show that structures formed by two or more hydrogen bonds affect the dynamical and static properties of water, especially in the vicinity of freezing temperature. In particular, the short time correlation between two coupled hydrogen bonds cannot be predicted assuming the statistical independence of the single hydrogen bonds. This introduces an additional relaxation time of similar to9 ps close to the freezing point. We also find that the time persistence of structures formed by several hydrogen bonds (the first solvation shell) correlates with the local density, which is smaller around water molecules with a long-living environmentI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.