A comprehensive modeling investigation of hydrogen sulfide absorption by Deep Eutectic Solvents

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2025-07-01 Epub Date: 2025-04-23 DOI:10.1016/j.molliq.2025.127649

Atefe Rajabi, Reza Haghbakhsh, Amir Goshadrou

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Abstract

Natural gas is a valuable source of energy, however, it also contains hazardous compounds, such as hydrogen sulfide (H₂S) acid gas, which needs to be eliminated to make it safe for use. If H₂S is released, it can cause serious hazards like environmental issues and human respiratory or even death. Up to now, amine-based solvents have been used for gas sweetening. However, they are not environmentally friendly solvents, so replacing them with green solvents is required. Deep Eutectic Solvents (DESs) are the high-potential candidates of green solvents for this purpose. This study investigated comprehensive thermodynamic modeling of H₂S solubilities in a wide range of different nature DESs using two thermodynamic approaches of φ-φ and γ-φ and one chemical absorption approach. The largest and most updated H₂S solubility in DESs’ data bank was gathered from open literature including 338 data points for 33 different DESs over a wide range of temperature and pressure. For the investigated approaches, the SRK-SRK, SRK-NRTL, and RETM (1:2) models with the AARD% values of 13.42, 11.64, and 11.21, respectively led to the best results. According to comprehensive investigation and data analysis, general guidelines for using different thermodynamic models for H₂S solubility in DESs were proposed.

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深共晶溶剂对硫化氢吸附的综合模拟研究

天然气是一种宝贵的能源，然而，它也含有有害化合物，如硫化氢（H2S）酸性气体，需要消除，以确保安全使用。如果H2S被释放，可能会造成严重的危害，如环境问题和人类呼吸甚至死亡。到目前为止，胺基溶剂主要用于气体脱硫。然而，它们不是环保溶剂，因此需要用绿色溶剂代替。深共晶溶剂（DESs）是一种极具潜力的绿色溶剂。本研究采用φ-φ和γ-φ两种热力学方法和一种化学吸收方法，对大范围不同性质DESs中H2S溶解度进行了综合热力学建模。DESs数据库中最大和最新的H2S溶解度数据来自公开文献，包括33种不同DESs在广泛温度和压力范围内的338个数据点。其中，SRK-SRK、SRK-NRTL和RETM（1:2）模型的AARD%分别为13.42、11.64和11.21，效果最好。根据综合调查和数据分析，提出了采用不同热力学模型计算DESs中H2S溶解度的一般准则。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.