Molecular engineering of sustainable phase-change solvents: From digital design to scaling-up for CO2 capture
| Autor: | Ioannis Tsivintzelis, Claire S. Adjiman, Amparo Galindo, Panos Seferlis, George Jackson, Felipe A. Perdomo, Gulnara Shavalieva, Fragkiskos Tzirakis, Evie Nessi, Stavros Papadokonstantakis, Athanasios I. Papadopoulos, Panagiotis Kazepidis |
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| Rok vydání: | 2021 |
| Předmět: |
Equation of state
Materials science business.industry General Chemical Engineering 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Industrial and Manufacturing Engineering 0104 chemical sciences Molecular engineering Solvent Viscosity Phase change Phase (matter) Environmental Chemistry 0210 nano-technology Absorption (electromagnetic radiation) Process engineering business Scaling |
| Zdroj: | Chemical Engineering Journal. 420:127624 |
| ISSN: | 1385-8947 |
| DOI: | 10.1016/j.cej.2020.127624 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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