【摘要】 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SiO₂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SiO₂（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SiO₂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SiO₂晶面发生吸附。本文的结果为在低温低压下HF与Cu和SiO₂晶体表面的吸附实验提供一定的理论指导。更多还原

【Abstract】 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.更多还原