Molecular dynamics simulation of dissociation of first bicarbonate from Fe(HCO3)2 complex in 64 water molecules. At each point in time, only the waters solvating the iron complex are shown.
The leaving bicarbonate doesn't really break up but just moves partly out of the central periodic cell
In the next video the other bicarbonate cleaves off to make Fe(H2O)6^2+.
Model taken from our recently developed reactive CO2-HCO3-CO3 force field
wow, the graphics make it look like a stop-frame animation or something...
DarthPickley 10 months ago