Data for "Effect of Electric Fields on the Decomposition of Phosphate Esters"

Data from nonequilibrium molecular dynamics simulation of tri(n-butyl)phosphate confinid between two iron oxide surfaces at 1100 K, with and without an electric field, from "Effect of Electric Fields on the Decomposition of Phosphate Esters". Other conditions, and simulations with nascent iron surfaces, are available on request.

The data contains the reaxff bonding information from reaxff (bonds_*.txt), the trajectories (dump_*.lammpstrj). Files with the name "comp" are used for production run calculations.