Dynamics of an ammonium ion in water: Molecular dynamics simulation

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Abstract
The translational and rotational dynamics of an aqueous ammonium ion are examined using an NVE molecular dynamics computer simulation and a rigid model of water. The linear momentum, angular momentum and reorientational autocorrelation functions of the ammonium ion have been measured. From these, the memory functions for the linear and angular momentum correlation functions are calculated. Reorientation of the ammonium ion about its center of mass shows unambiguous departure from Debye rotational behavior. The translational and rotational diffusion constants have been calculated.

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