T1 relaxation time of water from a molecular dynamics simulation

摘要: The T 1 relaxation time of the proton Zeeman magnetization is calculated in a molecular dynamics simulation two different water models, single point charge (SPC) model and polarizable SPC model. First, possibility to treat such system as an assembly independent protons neglecting spin correlations spins on same molecule theoretically justified. times are then for both models. This provides parameter that can directly be compared with experimental value, its decomposition intra- intermolecular parts gives indication where those models improved.