Molecular dynamics simulations of aqueous formamide solution. II. Dynamics of solvent molecules

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Abstract
Molecular dynamics simulation was employed to study solute–solvent dynamics in water–formamide mixtures over the whole concentration range. Autocorrelation functions were used to investigate the translational/reorientational diffusion of molecules and also vibrational/librational molecular motion. The dynamics of the solution molecules is discussed in relation to structural properties of water–formamide mixtures and a self‐consistent picture of the intermolecular structure and motion is obtained. In the water–formamide mixtures rotational diffusion and librational motion of solvent molecules are determined first of all by H bonding whereas translational diffusion and vibrational motion depend to a large extent on spatial solvent arrangements.