Enhanced particle removal ability of two representative nonionic surfactants: A reasonable interpretation based on DFT and coarse-grained molecular dynamics methods

•CDEA enhances particle removal better than AEO-9 owing to its superior wettability and dispersive capacity.•DFT calculations proved that CDEA can easily form hydrogen bonds with the hydrophilic colloidal silica particle.•Using coarse-grained MD simulations to compare the different dispersive capacities of surfactants. Cleaning of copper surfaces after chemical mechanical polishing is indispensable for removing particle residues, which is a critical step in integrated circuits manufacturing. This paper introduces two nonionic surfactants, coconut oil diethanolamine (CDEA) and fatty alcohol polyoxyethylene ether (AEO-9), into a basic alkaline cleaning solution comprising tetraethyl ammonium hydroxide and lysine to investigate their abilities to enhance particle removal performance. Cleaning performance was measured with scanning electron microscopy, which showed that the two surfactants achieved excellent particle removal efficiency (above 95 %), with CDEA performing slightly better in all tested concentrations. Concerning critical micelle concentration, surface tension tests showed that CDEA (at 1500 ppm) had superior wettability and dispersive capacity compared with AEO-9 (at 2000 ppm) and could prevent particle redeposition more effectively. Using density functional theory, CDEA was found to have more polar groups to form hydrogen bonds with the hydrophilic surface of colloidal silica particles or bond with the copper substrate, explaining CDEA’s ability to lower the surface tension of the cleaning solution and improve the zeta potential between particles and the copper substrate. Finally, based on the Martini forcefield, simulations of coarse-grained molecular dynamics provided valuable theoretical insights into the different dispersion abilities of the two nonionic surfactants that CDEA had a more significant diffusion coefficient (0.073 Å2/ps) and was able to form micelles more efficiently in solution compared with that of AEO-9 (0.066 Å2/ps).