Effective Interactions Between Solvated Ions

From a systematic series of particle pair Potential of Mean Force (PMF) calculations we develop a rapid interpolation scheme that we call i-PMF. We show that it is capable of capturing the full set of PMFs for arbitrary combinations of ion sizes ranging from 2 to 5.5 Å. The advantage of the interpolation process is computational cost. Whereas it can take 100 hours to simulate each PMF with explicit molecular dynamics, we can compute an equivalently accurate i-PMF in seconds. A companion web application for i-PMF is available at dillgroup.io if you want to play with the tool.

This work (along with a work we published in 2009) was also highlighted in a recent ACS virtual issue on ion pairing advances: Ion Pairing: From Water Clusters to the Aqueous Bulk. Cited works are said to exemplify "current progress in experimental and computational approaches to ion pairing in cluster and bulk aqueous systems with important practical implications, in particular, for biological problems." Nice!