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Computer-Aided Molecular Design and Selection of CO2 Capture Solvents Based on Thermodynamics, Reactivity and Sustainability



Alexandros Chremos, Athanasios Papadopoulos, Sara Badr, Esther Forte, Theodoros Zarogiannis, Panos Seferlis, Stavros Papadokonstantakis, Amparo Galindo, George Jackson, Claire Adjiman


The identification of improved carbon dioxide (CO2) capture solvents remains a challenge due to the vast number of potentially-suitable molecules. We propose an optimization-based computer- aided molecular design (CAMD) method to identify and select, from a large set of possibilities, a few solvents of optimum performance for CO2 chemisorption processes that can then be tested experimentally. The first stage of the approach consists in a fast screening stage where solvent structures are evaluated based on the simultaneous consideration of important pure component properties reflecting solvent characteristics associated with thermodynamic, kinetic and ustainability behaviour . The impact of model uncertainty is considered during this stage through a systematic method that employs multiple models for the prediction of performance indices. A few high-performance solvents are further evaluated using a more detailed thermodynamic model, the group-contribution statistical associating fluid theory for square well potentials (SAFT-γ SW) to predict accurately the highly non-ideal solvent-water-CO2 mixture vapour-liquid equilibrium behaviour. The proposed CAMD method is applied to the design of novel optimum molecular structures and to the screening of a dataset of commercially available amines. New molecular structures and commercially-available compounds that have received little attention as CO2 capture solvents are successfully identified and evaluated using the proposed approach.
Molecular Systems Design and Engineering


carbon dioxide, molecular design, optimization, amines


Chremos, A. , Papadopoulos, A. , Badr, S. , Forte, E. , Zarogiannis, T. , Seferlis, P. , Papadokonstantakis, S. , Galindo, A. , Jackson, G. and Adjiman, C. (2016), Computer-Aided Molecular Design and Selection of CO2 Capture Solvents Based on Thermodynamics, Reactivity and Sustainability, Molecular Systems Design and Engineering, [online], (Accessed April 13, 2024)
Created August 10, 2016, Updated November 10, 2018