Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (0 0 1) surface from ab-initio molecular dynamics

•Find out a favorable decomposition pathway for an adsorbate on a surface by means of ab-initio molecular dynamics simulation.•Find out Mg ions segregation into top layer of the surface from the substrate inside mainly due to a severe change of substrate temperature by means of ab-initio molecular dynamics simulation.•Bridge ab-initio modeling outputs and actual processing work by means of the design-of-experiment analysis (DOE), to guide the real designing process.