Computational study of CO2 solubility in amino acid-based ionic liquids using COSMO-RS

Sulafa, A.S.M. and Wan Zaireen Nisa, Y. and Mohamad Azmi, B. and Amin, A. and Md Golam, K. (2023) Computational study of CO2 solubility in amino acid-based ionic liquids using COSMO-RS. In: UNSPECIFIED.

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Abstract

The carbon capture, use, and sequestration (CCUS) techniques are proven to be efficient at lowering the atmospheric concentration of carbon dioxide. Notwithstanding the advances in this area, there are still significant restrictions in carbon dioxide (CO2) capture techniques in industry such as high capital costs, solvent evaporation losses, and low absorption and desorption rates. Ionic liquids (ILs) have received much interest as green solvent due to the benefits of their distinctive properties such as low vapor pressure and their capacity to capture CO2 making them a suitable replacement for present solvents, such as amines. Amino acid based ILs having close similarity with the alkanolamines may potentially have high affinity for CO2 absorption. Nevertheless, available database on these ILs is still limited and only focus on the common types of amino acids. Therefore, this paper aims to predict the CO2 absorption of different amino acidbased ionic liquids as cation/anion using quantum chemical calculation tools namely Conductor like Screening Model for Real Solvents (COSMO-RS) and TURBOMOLE. We evaluated 84 different ILs of different cations and anions based on their CO2 capacity, activity coefficient at infinite dilution (γ�), and Henry�s constant (H). The results showed that amino acid as anions significantly enhanced the CO2 solubility compared to amino acid as cations. However, glycinium tetrafluoroborate Gly+BF4 showed high affinity for CO2 absorption compared to other amino acid-cations based with activity coefficient at infinite dilution (γ�) = 0.117 and (H) = 8.07. We showed that the selection of anions/cations can significantly change the CO2 capacity in ILs. © 2023, Association of American Publishers. All rights reserved.

Item Type: Conference or Workshop Item (UNSPECIFIED)
Additional Information: cited By 0; Conference of International Conference on Sustainable Processes and Clean Energy Transition, ICSuPCET 2022 ; Conference Date: 1 December 2022 Through 2 December 2022; Conference Code:295119
Depositing User: Mr Ahmad Suhairi UTP
Date Deposited: 04 Jun 2024 14:11
Last Modified: 04 Jun 2024 14:11
URI: https://khub.utp.edu.my/scholars/id/eprint/19237

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