T-1 RELAXATION-TIME OF WATER FROM A MOLECULAR-DYNAMICS SIMULATION

The T-1 relaxation time of the proton Zeeman magnetization is calculat ed in a molecular dynamics simulation of two different water models, t he single point charge (SPC) model and the polarizable SPC model. Firs t, the possibility to treat such a system as an assembly of independen t protons neglecting spin correlations of the two proton spins on the same water molecule is theoretically justified. The relaxation times a re then calculated for both water models. This provides a parameter th at can directly be compared with the experimental value, and its decom position in intra- and intermolecular parts gives an indication to whe re those water models can be improved.