Comparison of the MD simulation results of the two relaxation mechanisms with traditional hard-sphere models used in interpreting NMR data reveals important limitations in the latter. The molecular simulations naturally separate intramolecular from intermolecular dipole-dipole interactions helping bring new insight into the two NMR relaxation mechanisms as a function of molecular chain-length (i.e. The agreement between the predicted and experimentally measured NMR relaxation times and diffusion coefficient also validate the force elds used in the simulation. Likewise, the translational diffusion DT coefficients calculated using simulation con gurations are well-correlated with measured diffusion data at ambient conditions. The MD simulations of the 1H NMR relaxation times T 1,2 in the fast motion regime where T 1 = T 2 agree with measured (de-oxygenated) T2 data at ambient conditions, without any adjustable parameters in the interpretation of the simulation data. Molecular dynamics (MD) simulations are used to investigate 1H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk n-C 5H 12 to n-C 17H 36 hydrocarbons and bulk water.
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