Applied Surface Science, Vol.466, 772-779, 2019
Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics
One important dynamic decomposition pathway for a surface corrosion-inhibitor: barium dimethyl- naphthalene-adfonate, is investigated on a clean Al3Mg (001) binary-alloy surface using ab-initio molecular dynamics based upon density functional theory. Each inhibitor molecule is oriented its functional groups of sulfonic-oxygen bases toward the surface, starting at an initial impact velocity. The dynamic decomposition pathway occurs upon molecular collision with the surface, leading to the decomposed fragments that may clearly represent the initial formation stage of additive thin-film on the surface during a plastic substrate deformation. In addition, three important factors: initial impact speed acting on molecule (kinetic effect), substrate temperature (thermal effect) and initial molecular orientation (geometric effect) etc, are employed to analyze their influences on molecular decomposition. An approach of design-of-experiment (DOE) is applied to an analysis of relative importance for each factor and all factor interactions in above, so as to figure out the best way of surface protection. Final DOE analysis indicates that the most significant factor for promoting molecular decomposition on surface is the substrate temperature, i.e., the higher the substrate temperature, the more rapid decomposition of molecule on surface. While initial impact velocity plays a smaller role, and initial molecular orientation performs less importance to molecular decomposition.
Keywords:ab-initio molecular dynamics;Barium dimethyl-naphthalene-sulfonate;The Al3Mg (001) surface;Dynamic decomposition;Design-of-experiment