Molecular dynamics simulation reveals slower diffusion and tighter hydration for deuteroxide in heavy water than hydroxide in water, highlighting isotope effects on aqueous solvation.
We have simulated the hydration and diffusion of the OH- ions in water as well as the OD- ions in heavy water by classical molecular dynamics. We find that the dynamics of the solvation complex continuously fluctuates among and hydration structures. We have observed that the structures and are more frequent than the others. The diffusion coefficient of OH- agrees with experimental values. The use of deuterium in the simulation instead of hydrogen has altered the results clearly, the hydration structures of the OD- in heavy water are more stable, more compact and they diffuse more slowly than the corresponding structures in H2O. The results are in good agreement with previous quantum simulations.
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Campo et al. (2004) studied this question.
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