Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study

To control the dispersibility of surface-modified nanoparticles in fluid, it is important to evaluate affinity between and solvents elucidate effect surface modification on at molecular level. In this study, chain length modifier solvent work adhesion Wadh was investigated for carboxylic acid-modified Al2O3/n-alkane interface by dynamics simulations using phantom-wall method. Here, we adopted hexanoic acid, decanoic octadecanoic acid as modifiers n-hexane, n-decane, n-dodecane solvents. At a coverage 100%, small because did not penetrate any layers with dense packing state. 50%, penetration good except modifier, higher than that modifiers. For density distributions near were almost same all systems. Solvent evaluated overlap parameter, which degree distribution. A large resulted high Wadh. We demonstrated can be increased ensuring modifier-solvent via adjusting modifier.