Prediction of Phase Behavior of CO2 Absorbents Using Conductor-like Screening Model for Real Solvents (COSMO-RS): An Approach to Identify Phase Separation Solvents of Amine/Ether/Water Systems upon CO2 Absorption,Industrial & Engineering Chemistry Research

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Prediction of Phase Behavior of CO2 Absorbents Using Conductor-like Screening Model for Real Solvents (COSMO-RS): An Approach to Identify Phase Separation Solvents of Amine/Ether/Water Systems upon CO2 Absorption
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-09-24 , DOI: 10.1021/acs.iecr.0c03233
Mana Nakaoka ₁ , Khuyen V. B. Tran ₁ , Keiichi Yanase ₁ , Hiroshi Machida ₁ , Koyo Norinaga ₁

Affiliation

Developing energy-saving absorbents for carbon dioxide (CO₂) is essential for improving carbon capture and storage (CCS) technologies. Recently, we have designed phase separation solvents, which can significantly reduce the regeneration energy for CO₂ capture and separation down to 1.6 GJ/ton-CO₂ [Machida, H.; Int. J. Greenhouse Gas Control2018, 75, 1−7]. For further developing better solvents, this paper studied a theoretical approach with conductor-like screening model for real solvents (COSMO-RS) to screen the amine/ether/water systems to identify phase separation solvents upon CO₂ absorption. In this work, liquid–liquid equilibria of 21 amine/ether/water systems were determined both before and after CO₂ absorption. Experimentally, it has already been demonstrated that the phase behavior of these systems is classified into three categories: phase separation type, miscible type, and immiscible type. This study demonstrates that the octanol/water partition coefficient is empirically able to search for a combination of amine and ether compounds, in which the system exhibits the phase separation behavior by absorbing CO₂. The COSMO-RS calculations successfully reproduced experimental phase behavior with a rate of agreement of more than 80% by accounting the following two factors: (i) ion pairing for the description of the association/dissociation state for ionic species and (ii) relevant low-lying conformations of ether and amine, which are rationalized by experiments such as conductivity and excess enthalpy measurements. Moreover, we also validated the ability of the COSMO-RS calculation to qualitatively describe the compositions of 2-(ethylamino)ethanol, diethylene glycol diethyl ether, and water in CO₂-rich and CO₂-lean phases at varying CO₂ loading conditions.

中文翻译：

使用实际溶剂的类似导体的筛选模型（COSMO-RS）预测CO ₂吸收剂的相行为：识别吸收CO ₂的胺/醚/水系统相分离溶剂的方法

开发用于二氧化碳（CO ₂）的节能吸收剂对于改善碳捕集与封存（CCS）技术至关重要。最近，我们设计了相分离溶剂，可将捕获和分离CO ₂的再生能量显着降低至1.6 GJ / ton-CO ₂ [町田; 诠释 J.温室气体控制2018，75，1-7]。为了进一步开发更好的溶剂，本文研究了一种采用类似导体的真实溶剂筛选模型（COSMO-RS）的理论方法，以筛选胺/醚/水系统，以识别吸收CO _2的相分离溶剂。在这项工作中，确定了CO ₂之前和之后21种胺/醚/水系统的液-液平衡吸收。通过实验，已经证明这些系统的相行为被分为三类：相分离类型，可混溶类型和不可混溶类型。这项研究表明，辛醇/水分配系数可以凭经验找到胺和醚化合物的组合，其中该系统通过吸收CO ₂表现出相分离行为。。通过考虑以下两个因素，COSMO-RS计算成功地以超过80％的一致性重现了实验相行为：（i）离子对，用于描述离子物种的缔合/解离状态；以及（ii）相关低醚和胺的低级构象，可通过电导率和过量焓测量等实验加以合理化。此外，我们还验证了COSMO-RS计算的定性描述的2-（乙基氨基）乙醇，二甘醇二乙醚和水的组合物中的CO的能力₂富含和CO ₂贫乏的阶段在不同的CO ₂载荷条件。

更新日期：2020-10-21

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