Molecular engineering of sustainable phase-change solvents: From digital design to scaling-up for CO2 capture
Journal article, 2021

Phase-change solvents promise reduced energetic and environmental footprints for separation systems, including absorption-based CO2 abatement technologies. The search for efficient phase-change solvents is limited by challenges in vapour-liquid–liquid equilibrium (VLLE) prediction and in sustainability assessment. We overcome these with a digital approach to screen billions of structures and design the novel phase-change solvent S1N (N1-cyclohexylpropane-1,3-diamine) and mixture S1N/DMCA (N,N-dimethylcyclohexylamine). Screening criteria include thermodynamic and process-related properties, reactivity and sustainability of solvent production and use. VLLE phase envelopes are predicted using the SAFT-γ Mie (Statistical Associating Fluid Theory) equation of state thanks to its transferability to any structure and the implicit modelling of ionic species. Experimental validation confirms the suitability of S1N/DMCA for scaling-up, with a cyclic capacity of 1.19 mol CO2/ kg-solvent, a regeneration energy of 2.3 GJ/ton-CO2, and vapour losses and viscosity lower by 10% and 70% than those of other solvents. S1N is also safer for plant operation and working personnel.

Phase-change solvents

Vapour-liquid-liquid equilibrium

Regeneration energy




CO capture 2

Sustainability assessment

Molecular design


A. I. Papadopoulos

Center For Research And Technology - Hellas

Felipe A. Perdomo

Imperial College London

Fragkiskos Tzirakis

Center For Research And Technology - Hellas

Gulnara Shavalieva

Chalmers, Space, Earth and Environment, Energy Technology, Energy Technology 3

Ioannis Tsivintzelis

Center For Research And Technology - Hellas

Aristotle University of Thessaloniki

Panagiotis Kazepidis

Center For Research And Technology - Hellas

Evie Nessi

Center For Research And Technology - Hellas

Stavros Papadokonstantakis

Chalmers, Space, Earth and Environment, Energy Technology

P. Seferlis

Aristotle University of Thessaloniki

Center For Research And Technology - Hellas

Amparo Galindo

Imperial College London

George Jackson

Imperial College London

Claire S. Adjiman

Imperial College London

Chemical Engineering Journal

1385-8947 (ISSN)

Vol. 420 Part 2 127624

Subject Categories

Production Engineering, Human Work Science and Ergonomics

Physical Chemistry

Other Engineering and Technologies not elsewhere specified



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