Calero, C.; Marti, J.; Guardia, E.
H-1 Nuclear Spin Relaxation of Liquid Water from Molecular Dynamics Simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 119:1966-1973, FEB 5 2015

We have investigated the nuclear spin relaxation properties of H-1 in liquid water with the help of molecular dynamics simulations. We have computed the H-1 nuclear spin relaxation times T-1 and T-2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car-Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T-1 and T-2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules.

DOI:10.1021/jp510013q

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