Molecular Scale Simulations of Coating Palmitic Acid Molecules on Aluminum Surface

Abstract

In this research, molecular dynamic (MD) simulations computation is applied to generally study the coating behavior of palmitic acid molecules and aluminum (Al) nanoparticle (ANP) surface through single and multi-molecule models. Changes and comparisons of adsorption distance, energy, effectiveness and stability are generally discussed in this study. Those obtained results indicate that the adsorption configuration of palmitic acid and Al has shown the adsorption polarity clearly. For carboxyl terminal of palmitic acid and Al surface, when their critical adsorption angle is around 60∘, its distance is within 9 Å. Besides, the decisive atomic group of palmitic acid molecule is carboxyl, whose oxygen atom with double bond can adsorb the Al atom stably. This adsorption effect and formation is close to the covalent bond. During the adsorption process, van der Waals force acts on the long-distance attraction, and the Coulomb force acts more critically as the short-range adsorption force. Finally, the gas coating has proper advantages over the liquid coating, as the erosion of Al surface is much lower when it is surrounded by gas-phased palmitic acid.