An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents. (6th April 2020)

• Record Type: Journal Article
• Authors: Papadopoulos, Athanasios I.; Shavalieva, Gulnara; Papadokonstantakis, Stavros; Seferlis, Panos; Perdomo, Felipe A.; Galindo, Amparo; Jackson, George; Adjiman, Claire S.
• Is Part Of: Computers & chemical engineering. Volume 135(2020)
• Publication Date: 2020-04-06
• Subjects: Computer-aided molecular design -- Sustainability assessment -- CO2 capture -- Solvents; Chemical engineering -- Data processing -- Periodicals; 660.0285
• DOI: 10.1016/j.compchemeng.2020.106769
• Languages: English
• ISSNs: 0098-1354

Abstract

Highlights: A novel approach for simultaneous CAMD and holistic sustainability assessment. Consideration of 11 sustainability-related indicators, aggregating several impact categories. Systematic approach to address data gaps in property predictions using data mining. Application on the design of phase-change solvents for CO2 capture. 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.