Data for "Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces"

Data from nonequilibrium Molecular Dynamics simulation of tri(n-butyl)phosphate confinid between sliding iron surfaces at 400K and 2GPa conditions, from Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces (10.21203/rs.3.rs-608818). Other conditions, and simulations of tri(s-butyl)phosphate simulations, are available on request.

The data contains the reaxff bonding information from reaxff (bonds_*.txt), the trajectories (dump_*.lammpstrj) and the vertical and horizontal forces on the wall (fc_ave.dump), from which the shear and friction are calculated.