Simulations of nuclear spin relaxation in liquid acetonitrile

Molecular dynamics simulations at 298 and 273 K were carried out in order to explore the ability of calculations to predict NMR spin–lattice relaxation rates of the protons of liquid acetonitrile. The six-site model of Nikitin and Lyubartsev (J. Computat. Chem. 28 (2007), pp. 2020–2026) was used with systems containing up to 13,824 molecules. The effects of employing a cut-off for intermolecular interactions were explored. It was found that the model and procedures used predict intramolecular and intermolecular spin–lattice relaxation rates that are within ∼25% of experimental values at both temperatures.