An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents

Παπαδόπουλος, Αθανάσιος Ι.; Shavalieva, Gulnara; Papadokonstantakis, Stavros; Seferlis, Panos; Perdomo, Felipe A.; Galindo, Amparo; Jackson, George; Adjiman, Claire S.

doi:10.1016/j.compchemeng.2020.106769

Cited by 33 publications

(18 citation statements)

References 61 publications

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“…A novel very promising solvent proposed by computer-aided molecular design is the S1N (N1-cyclohexylpropane-1,3-diamine), for which laboratory experiments corroborate its suitability when mixed with other alkanolamines, e.g. DMCA, (Papadopoulos et al 2020b). The phase split solvent is proved to be advisable from economic (Zarogiannis et al 2020a), environmental (Shavalieva et al 2021) and operational (resilient to disturbances) (Zarogiannis et al 2020b) points of view.…”

Section: Alternative Aqueous Alkanolamines To Meamentioning

confidence: 99%

Investigating best available technique for CO2 chemical absorption: solvent selection based on empirical surrogate model and exergy loss

Popescu

González

Llorens

et al. 2021

Clean Techn Environ Policy

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The carbon dioxide concentration in the atmosphere has reached extremely high levels, generating environmental concerns. Unfortunately, despite the climate change, CO2 is not included nowadays as a key environmental issue in Best Available Technique (BAT) reference documents (BREF). Industrially, the widespread industrial technology to capture CO2 is the chemical absorption using aqueous monoethanolamine (MEA) at 30%wt, which is the basis of comparison for novel alternative techniques in the literature and seems a suitable candidate to be proposed as Best Available Technique. Nevertheless, there is an intense research to find alternative solvents that decrease the energy consumption for carbon capture and many solvents are claimed in the literature to outperform MEA. A novel empirical surrogate model and exergy balances are used to confirm that MEA is still the best candidate to be proposed as Best Available Technique. The surrogate model proposed in this study properly regresses the CO2 gas liquid equilibrium data. The regressed parameters of the model are tabulated in this study for many aqueous alkanolamines and their mixtures, being the basis for computationally inexpensive chemical absorption column design. The surrogate model parameter considering the temperature is related with the chemical absorption energy and the consumed energy for solvent recovery. The obtained results show that none of the considered alkanolamine outperforms MEA in all the considered aspects, i.e. energy and solvent flowrate. MEA minimum flowrate is 15.62 mol solvent/mol gas and its heat of absorption regression parameter is − 27,745 J/mol. The proposed mathematical method is useful as a fast assessment for other novel alternatives that will be proposed in the future, providing energetically more efficient and cleaner technologies for CO2 capture. Graphic abstract

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Section: Alternative Aqueous Alkanolamines To Meamentioning

confidence: 99%

Investigating best available technique for CO2 chemical absorption: solvent selection based on empirical surrogate model and exergy loss

Popescu

González

Llorens

et al. 2021

Clean Techn Environ Policy

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“…[24][25][26][27][28] Reverse engineering is nowadays an established approach for designing solvents with multiple properties. It follows the Computer Aided Molecular Design (CAMD) [29][30][31][32] precepts by first defining a set of target values for a group of selected physicochemical properties and by leading the construction in silico of molecular structures that best satisfy them. Recently, an innovative CAMD tool, called IBSS®CAMD, 33 has been developed by Juliette Heintz et al to design alternative solvents and eventually biosolvents.…”

Section: Introductionmentioning

confidence: 99%

Selection of green solvents for organic photovoltaics by reverse engineering

Wang¹,

Rodríguez-Donis²,

Thiébaud‐Roux³

et al. 2022

Mol. Syst. Des. Eng.

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“…Although this is a useful attribute when some information is known about the chemical synthesis paths, it is not of particular interest when this information is not available, as is the case, for instance, in earlier design steps of screening a vast number of molecular structures for particular applications (e.g., solvent design). For instance, only very recently, Papadopoulos et al 17 presented an approach for introducing the LCA models of Wernet et al 9 together with hazard assessment into computer‐aided molecular design (CAMD). The benefit of this approach was the enrichment of Pareto‐fronts of the corresponding multiobjective solvent design problem, however, with a significant impact on the computational performance.…”

Section: Introductionmentioning

confidence: 99%

Group contribution‐based LCA models to enable screening for environmentally benign novel chemicals in CAMD applications

et al. 2021

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This study considers the development of suitable models for the estimation of life cycle assessment (LCA) indices of organic chemicals. Unlike state-of-the-art models, the tools developed here correlate LCA indices with the molecular composition according to the well-established group contribution (GC) approach. The LCA indices considered here are global warming potential, cumulative energy demand, and Eco-Indicator 99. The model development uses data from existing LCA databases, where each material is associated with its cradle-to-gate LCA metrics. A variety of regression and nonregression methodologies are recruited to achieve the optimum correlation. GC models can be used to screen for molecules with optimal and/or desirable properties, using appropriate molecular design synthesis algorithms. In this framework, the models developed here are linked to the design algorithm to enable the consideration of LCA features together with other properties, for the design of environmentally benign liquid-liquid extraction solvents.

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An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents

Cited by 33 publications

References 61 publications

Investigating best available technique for CO2 chemical absorption: solvent selection based on empirical surrogate model and exergy loss

Investigating best available technique for CO2 chemical absorption: solvent selection based on empirical surrogate model and exergy loss

Selection of green solvents for organic photovoltaics by reverse engineering

Group contribution‐based LCA models to enable screening for environmentally benign novel chemicals in CAMD applications

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