karnes - ion transfer - 2016 ACS poster.pdf (13.13 MB)
Deconstructing the “water finger”: A re-examination of water-organic ion transfer
Version 2 2017-09-22, 17:51
Version 1 2017-09-22, 17:49
poster
posted on 2017-09-22, 17:51 authored by John KarnesJohn Karnes, Ilan BenjaminIlan BenjaminThis poster used molecular dynamics simulations to calculate the free energy profile of transferring a chloride ion across the immiscible water/nitrobenzene liquid/liquid interface. We also impose various constraints to discern the energetically important parts of this transfer event and investigate suitable reaction coordinates.