Abstract

In this study the solubility of Hydrogen Sulfide (H₂S) in four ionic liquids: 1-Ethyl-3-methylimidazoliom Hexafluorophosphate [Emim][PF₆], 1-Ethyl-3-ethylimidazolium Tetrafluoroborate [Emim][BF₄], 1-Ethyl-3-methylimidazolium Trifluromethanesulfonate [Emim][OTf] and 1-Ethyl-3-methylimidazolium Bistrifluoromethylsulfonilimide [Emim][NTf₂] at temperature 343.15 K and relevant pressure has been simulated and the accuracy of obtained data compared to experimental ones. By comparing the radial distribution function of the [Emim]⁺-based ionic liquids with above-mentioned anions, it is found that the existence of H₂S impacts the interactions between anion and cation and also the most appropriate anion among those, is [NTf₂] which can properly solve H₂S in its own.

中文翻译：

---

利用分子动力学模拟评估阴离子对硫化氢在离子液体中溶解度的影响

摘要

在这项研究中，硫化氢（H ₂ S）在四种离子液体中的溶解度：1-乙基-3-甲基咪唑啉六氟磷酸盐[Emim] [PF ₆ ]，1-乙基-3-乙基咪唑四氟硼酸盐[Emim] [BF ₄ ]， 1-氟-3-甲基咪唑鎓三氟甲磺酸盐[Emim] [OTf]和1-乙基-3-甲基咪唑鎓二氟甲基硫磺酰亚胺[Emim] [NTf ₂ ]在温度为343.15 K和相关压力下进行了模拟，并将获得的数据准确性与实验值进行了比较。 。通过将[Emim] ⁺基离子液体的径向分布函数与上述阴离子进行比较，发现存在H ₂小号影响那些中的阴离子和阳离子，也是最合适的阴离子之间的相互作用，是[NTF ₂ ]可以妥善解决ħ ₂ S IN它自己。