| 1. |
- Papadopoulos, A. I., et al.
(författare)
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An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
- 2020
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Ingår i: Computers and Chemical Engineering. - : Elsevier BV. - 0098-1354. ; 135
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Tidskriftsartikel (refereegranskat)abstract
- We propose an approach for the simultaneous consideration of a holistic sustainability assessment framework in computer-aided molecular design (CAMD). The framework supports the assessment of life cycle (LCA) and safety, hazard and environmental (EHS) impacts from cradle-to-gate of chemicals designed through CAMD. It enables the calculation of a total of 11 sustainability-related indicators, aggregating several impact categories. A lack of models and data gaps in property prediction are addressed through a data mining approach which deploys on-line similarity assessment against existing molecules. The LCA and EHS assessment are conducted simultaneously with CAMD or after CAMD to assess the designed solvents. A case study is presented on the design of phase-change solvents for chemisorption-based post-combustion CO2 capture. The proposed approach identifies verifiably useful phase-change solvents that exhibit favourable performance trade-offs compared to a reference CO2 capture solvent. The on-line use in CAMD of sustainability criteria favours the design of hydroxyl-containing solvents.
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| 2. |
- Papadopoulos, A. I., et al.
(författare)
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Molecular engineering of sustainable phase-change solvents: From digital design to scaling-up for CO 2 capture
- 2021
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Ingår i: Chemical Engineering Journal. - : Elsevier BV. - 1385-8947. ; 420:Part 2
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 3. |
- Shavalieva, Gulnara, 1987, et al.
(författare)
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Environmental, health and safety assessment of post-combustion CO2 capture processes with phase-change solvents
- 2021
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Ingår i: Sustainable Production and Consumption. - : Elsevier BV. - 2352-5509. ; 25, s. 60-76
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Tidskriftsartikel (refereegranskat)abstract
- A class of solvents for chemisorption-based CO2 capture, phase-change solvents, promises significant energy reductions due to liquid-liquid phase separation and partial solvent recycling before CO2 desorption. Although energy consumption is a critical aspect of the CO2 capture process sustainability, a holistic evaluation of health, safety, and environmental impacts is required to confirm the beneficial performance of processes employing phase-change solvents compared to conventional alternatives. This study outlines a method for combining the life cycle and environmental, health and safety hazard assessment. The method is applied for the first time on processes employing two different exemplary phase-change solvents, a reference aqueous solution of methylcyclohexylamine (MCA) and a novel mixture of cyclohexylpropane-1,3-diamine (S1N) and dimethylcyclohexylamine (DMCA). The results show that phase-change solvents have the potential to be a better alternative to conventional amine (i.e., MEA) solvent systems due to the reduced reboiler duty and lower impact on the environment. However, additional care might need to be taken to prevent the potential accumulation of the carcinogenic nitrosamines in the system.
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