CH4/H2S在TiO2纳米通道中吸附分离的分子动力学模拟

采用分子动力学模拟方法研究了CH_4/H_2S混合流体在TiO_2纳米通道中吸附分离的过程。结果显示,TiO_2纳米通道对H_2S的吸附分离能力大于其对CH_4的吸附分离能力。当体系施加电场时能够一定程度提高纳米通道对H_2S的吸附分离能力,但是随着电场增强,分离能力提升不大,表明电场的影响是有限的。而通道内壁TiO_2粒子振动条件下吸附分离效果也比壁面粒子固定不动时的效果好。根据研究,建议在一定的电场强度下采用TiO_2纳米通道分离吸附CH_4/H_2S混合流体,降低天然气中H_2S的浓度。

Molecular dynamics simulation of adsorption and separation of CH4/H2S in nanochannel

In this paper, the molecular dynamics simulation method was used to study the adsorption and separation of CH4/H2S mixed fluid in TiO2 nanochannel. The results show TiO2 nanochannel has a stronger adsorbability and separability for H2S than that for CH4. When the electric field is applied to the nanochannel, the adsorbability and separability of H2S can be improved to a certain extent. However, as the strength of an electric field increased, the improvement of separability is not obvious, indicating that the influence of electric field is limited. The effect of adsorption and separation under conditions of vibration inner channel wall TiO2 particles may also be better than the wall surface of the particles immobilized. According to the study, it is suggested that the adsorption and separation of CH4/H2S mixed fluid in TiO2 nanometer channel under certain electric field should reduce the concentration of H2S in natural gas.