摘 要：煤炭是我国主要的能源，但燃煤烟气中硫化物会对环境和人类健康造成不利的影响。因此，研究SO2与H2S气体在不同条件下的吸附特性具有重要的现实意义。本文以沸石分子筛MFI为吸附材料，以SO2与H2S为吸附质，采用巨正则蒙特卡洛分子模拟方法研究单组份和多组分气体在分子筛中的吸附行为。结果表明：单组份SO2和H2S在MFI沸石中的吸附等温线均符合Langmuir方程；在低压条件下，吸附量随着压力的升高而迅速增加；相同条件下H2S的吸附量大于SO2的吸附量；SO2与H2S混合气在MFI分子筛中发生竞争吸附，随着压力的增大，H2S的吸附量逐渐超过SO2。53388

毕业论文关键词：SO2，H2S，MFI分子筛，吸附，模拟

Abstract：Coal is chinese major energy, however, sulfur dioxide (SO2), hydrogen sulfide (H2S) and other sulfur compounds from flue gas can harm the environment and human health. Therefore, study on the adsorption characteristics of SO2 and H2S under different conditions has important practical significance. In this paper, MFI zeolite was used as an effective adsorbent, SO2 and H2S were used as adsorbates. Adsorption behaviors of SO2, H2S and their mixtures in MFI zeolite was studied using Grand Canonical Monte Carlo method (GCMC). The results showed that adsorption isotherms of SO2 and H2S pure component on the MFI zeolite could be fitted by Langmuir equation. The adsorption capacity increased rapidly with an increase in pressure when pressure was low. Adsorption capacity of H2S was larger than that of SO2 under the same conditions. SO2 and H2S mixture indicated competitive adsorption on MFI zeolite. The adsorption amount of H2S exceeded that of SO2 with an increase in pressure.

Keywords: SO2, H2S, MFI zeolite, adsorption, simulatione

目   录

1 前言 3

1.1二氧化硫与硫化氢的吸附分离技术与吸附剂研究概况 3

1.1.1 二氧化硫与硫化氢的吸附分离技术 3

1.1.2二氧化硫与硫化氢的吸附剂研究概况 3

1.2分子模拟技术 4

1.3分子模拟国内外研究进展 5

1.4本文主要研究内容 5

2 模拟方法与吸附剂参数 5

2.1模拟方法 5

2.1.1量子力学方法 6

2.1.2分子力学 6

2.1.3蒙特卡洛法 6

2.1.4分子动力学法 6

2.2吸附剂参数 7

2.2.1沸石分子筛 7

2.2.2模拟采用的分子筛模型及设置 8

3 结果与讨论 10

3.1二氧化硫与硫化氢在MFI沸石分子筛上的单组份吸附 10

3.1.1单组份吸附等温线 10

3.1.2亨利常数 13

3.1.3吸附热 14

3.1.4吸附质分子的粒子云分布 15

3.2二氧化硫与硫化氢在MFI沸石分子筛上的混合吸附 16

3.2.1混合组分的吸附等温线 16

3.2.2混合组分吸附质分子的粒子云分布 17

结论 18

参考文献