In this paper,a series of ReaxFF molecular dynamic simulations were performed to study the oxidation of chemical passivated silicon(100) surface,which was terminated with different n-alkyl chains.The simulated results showed that the oxidant species diffuse into Si substrate through peroxy-like structures during the oxidation process.During the oxidation process,the Si-alkyl (Si—C) covalent bond was stable and there is no occurrence of decomposition of the n-alkyl chains.In addition,the existence of n-alkyl monolayers on silicon surface did not change the initial reaction pathway of the oxidation process.The simulations indicated that the chemical pas-sivation mechanism includes two parts,one is about the Si—C covalent bond occupying the active site of the reaction on Si (100) sur-face,and the other is about the oxygen penetrating Si-alkyl layers.The simulations also indicated that the chemical passivation of Si-alkyl is better for longer alkyl chains,which is consistent with the experimental observation.Our results have investigated the oxi-dation of chemical passivated silicon (100) surface at the atom level,which is helpful to comprehend the manufacture of semicon-ductor devices like metal-oxide-semiconductor (MOS) devices in the experiments.