Investigating the Multifunctional Coating Design for Metal Surfaces: Insights from Molecular Dynamics Simulations.

ABSTRACT: This study employs molecular dynamics (MD) simulations to evaluate 1H,1H,2H,2H-perfluorooctyltriethoxysilane (PFTS) as a multifunctional SAM coating for aluminum surface and compares it with N-octyltriethoxysilane (OTES) (same headgroup, no perfluorinated tail) and 1H,1H,2H,2H-perfluorooctyltriethoxysilane (PFTCS) (similar tail, different headgroup). DFT calculations suggest that PFTS exhibits a high E _HOMO energy level, a small band gap, and very low chemical hardness, positioning it as the most effective inhibitor of corrosion and staining. Complementary MD simulations revealed that the PFTS-SAM has the highest binding energy (-124.68 kJ mol^-1 per molecule) compared with the OTES-SAM (-90.33 kJ mo

SUBMITTER: Moirangthem M 

PROVIDER: S-EPMC12547755 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature