Data for "Mechanochemistry of Phosphate Esters with External Electric Fields"

Data from nonequilibrium molecular dynamics simulation of tri(n-butyl)phosphate confinid between two iron oxide surfaces at 700 K and 2 GPa, with and without an electric field, from "Mechanochemistry of Phosphate Esters with External Electric Fields". Other conditions are available on request. The data contains the reaxff bonding information from reaxff (*bond.txt), the trajectories (*dumpsys.lammpstrj). Files with the name "_0.0_0.0_1.0_" are from the simulation with an electric field of 1 V/Å.