A Framework for the Integration of Holistic Sustainability Assessment in Computer-Aided Molecular Design
Kapitel i bok, 2019

We propose the integration of a holistic sustainability assessment framework in computer-aided molecular design (CAMD). The framework enables the assessment of life cycle (LCA) and safety, hazard and environmental (SHE) impacts from cradle-to-gate of chemicals designed through CAMD. It enables the calculation of an overall of 14 sustainability-related indices, with some of them aggregating several impact categories. Lack of models and data gaps in property prediction are addressed systematically through a data mining approach which exploits on-line similarity assessment with existing molecules for which data exist or can be predicted. The framework is implemented both 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. Results indicate that the proposed approach enables the identification of verifiably useful phase-change solvents which exhibit favourable performance trade-offs compared to a reference CO2 capture solvent.


Post-combustion CO capture 2





A. I. Papadopoulos

Center For Research And Technology - Hellas

Gulnara Shavalieva

Chalmers, Rymd-, geo- och miljövetenskap, Energiteknik

Stavros Papadokonstantakis

Chalmers, Rymd-, geo- och miljövetenskap, Energiteknik

P. Seferlis

Aristotelio Panepistimio Thessalonikis

Center For Research And Technology - Hellas

Computer Aided Chemical Engineering

1570-7946 (ISSN)

Vol. 46 13-18


Rymd- och flygteknik


Miljöanalys och bygginformationsteknik



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