Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, 400044, China.
Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, 400044, China.
J Mol Graph Model. 2019 May;88:62-70. doi: 10.1016/j.jmgm.2019.01.003. Epub 2019 Jan 9.
SO is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO/N mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO adsorption capacity increases with the carbon nanotubes' diameter. On the other hand, the N adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO and N adsorption amount reduced with the increase of temperature. The isosteric heat of SO in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO port migration frequency is always higher than that of N. The results may provide some theoretical guidance for SO adsorption and separation.
二氧化硫是许多工业过程中产生的一种有害气体。碳纳米管是一种广泛使用的吸附材料。本文采用分子模拟的方法研究了等摩尔比的 SO/N 混合气体在单壁碳纳米管中的吸附和扩散行为。结果表明，在给定温度下，SO 的吸附容量随碳纳米管直径的增大而增加。另一方面，随着直径的增加，N 的吸附容量减小。对于给定的直径，随着温度的升高，SO 和 N 的吸附量都减少。SO 在纳米管中的等离热随着吸附容量的增加而降低。SO 的自扩散系数随温度的升高而增加。我们还发现，气体分子的端口迁移频率随温度和纳米管直径的增加而呈递增函数，并且 SO 的端口迁移频率始终高于 N。研究结果可能为 SO 的吸附和分离提供一定的理论指导。
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