An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
Journal article, 2020

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.

CO capture 2

Sustainability assessment


Computer-aided molecular design


A. I. Papadopoulos

Center For Research And Technology - Hellas

Gulnara Shavalieva

Chalmers, Space, Earth and Environment, Energy Technology

Stavros Papadokonstantakis

Chalmers, Space, Earth and Environment, Energy Technology

P. Seferlis

Center For Research And Technology - Hellas

Aristotle University of Thessaloniki

Felipe A. Perdomo

Imperial College London

Amparo Galindo

Imperial College London

George Jackson

Imperial College London

Claire S. Adjiman

Imperial College London

Computers and Chemical Engineering

0098-1354 (ISSN)

Vol. 135 106769

Subject Categories


Other Engineering and Technologies not elsewhere specified

Environmental Management



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