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A Framework for the...
A Framework for the Integration of Holistic Sustainability Assessment in Computer-Aided Molecular Design
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- Papadopoulos, A. I. (författare)
- Center For Research And Technology - Hellas
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- Shavalieva, Gulnara, 1987 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Papadokonstantakis, Stavros, 1974 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Seferlis, P. (författare)
- Aristotelio Panepistimio Thessalonikis,Aristotle University of Thessaloniki,Center For Research And Technology - Hellas
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(creator_code:org_t)
- 2019
- 2019
- Engelska.
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Ingår i: Computer Aided Chemical Engineering. - 1570-7946. ; 46, s. 13-18
- Relaterad länk:
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Rymd- och flygteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Aerospace Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Naturresursteknik -- Miljöledning (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Environmental Engineering -- Environmental Management (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Samhällsbyggnadsteknik -- Miljöanalys och bygginformationsteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Civil Engineering -- Environmental Analysis and Construction Information Technology (hsv//eng)
Nyckelord
- CAMD
- Post-combustion CO capture 2
- LCA
- SHE
- Sustainability
Publikations- och innehållstyp
- kap (ämneskategori)
- vet (ämneskategori)
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