HF在Cu(100)和SiO_2(100)晶面吸附的蒙特卡罗模拟

Monte Carlo simulation for the adsorption of HF on Cu(100) and SiO_2(100) surfaces

HF同固体表面的相互作用,在腐蚀、催化和电化学等领域都有重要的意义。为了研究在低温低压条件下,HF在Cu和SiO_2晶体表面的吸附情况,本文采用巨正则蒙特卡罗(GCMC)模拟法,计算模拟HF在Cu(100)和SiO_2(100)晶体表面的吸附行为。结果表明:本文所模拟的属于物理吸附。在150K、46.62 Pa以上时,HF可以在Cu晶体表面上发生吸附,如压力降低,则吸附大大降低,在100 K以下、1 Pa以上时,均能发生吸附。在相同条件下,HF与SiO_2比与Cu晶面的吸附能力强,且更易发生物理吸附,在150 K以下,1 Pa以上时,HF均可与SiO_2晶面发生吸附。本文的结果为在低温低压下HF与Cu和SiO_2晶体表面的吸附实验提供一定的理论指导。

A set of Grand Canonical Monte Carlo （GCMC） molecular simulations have been performed for HF adsorption on the surfaces of Cu（100） and SiO2（100） in the low-temperature and the low-pressure. The analysis of the adsorption simulation indicates that adsorption of HF on the Cu（100） and SiO2（100） surface are physical adsorption in this paper, For the adsorption of HF on the Cu surface, at 150 K and over 46.62 Pa, the adsorption manners could occur. If pressure continues to decline, the probability of the adsorption will reduce, and the adsorption will always take place below 100 K and over 1 Pa. The adsorption of HF on the SiO2 surface occurs easier than that on the Cu surface, moreover, the adsorption can almost occur below 150 K and over 1 Pa.