Abstract
Mean force potentials [W(r)] for the Na2+–Cl− and Na2+–Na2+ ion-pairs in water are calculated in order to investigate the effects of the cation electric charge on the ion-pair association. The constrained molecular dynamics simulation method is used. W(r) for Na2+–Cl− shows two minima corresponding to the contact and solvent-separated ion pairs with dissociation–association barriers which are markedly higher than those for Na+–Cl−. Unlike for Na+–Na+, W(r) for Na2+–Na2+ does not show any noticeable minimum.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
