화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.102, No.38, 7448-7454, 1998
Hydration and dynamics of a tetramethylammonium ion in water : A computer simulation study
Molecular dynamics simulations of one single tetramethylammonium ion in water have been carried out. The structural analysis revealed the existence of a well-defined hydration shell. The orientation and dynamics of the hydration shell molecules are analyzed. Residence times and hydration numbers are reported. The dynamical analysis shows that hydration shell water molecules have lower self-diffusion coefficients and higher reorientational times than pure water. Translational and reorientational motions of the ion are studied. The influence of the assumed water model on the different properties is discussed.