Sökning: onr:"swepub:oai:research.chalmers.se:1c13a928-c21e-472b-86a4-a15126a83f0e" >
An approach for sim...
An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
-
- Papadopoulos, A. I. (författare)
- Center For Research And Technology - Hellas
-
- Shavalieva, Gulnara, 1987 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Papadokonstantakis, Stavros, 1974 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa fler...
-
- Seferlis, P. (författare)
- Center For Research And Technology - Hellas,Aristotelio Panepistimio Thessalonikis,Aristotle University of Thessaloniki
-
- Perdomo, Felipe A. (författare)
- Imperial College of Science, Technology and Medicine
-
- Galindo, Amparo (författare)
- Imperial College of Science, Technology and Medicine
-
- Jackson, George (författare)
- Imperial College of Science, Technology and Medicine
-
- Adjiman, Claire S. (författare)
- Imperial College of Science, Technology and Medicine
-
visa färre...
-
(creator_code:org_t)
- Elsevier BV, 2020
- 2020
- Engelska.
-
Ingår i: Computers and Chemical Engineering. - : Elsevier BV. - 0098-1354. ; 135
- Relaterad länk:
-
https://doi.org/10.1...
-
visa fler...
-
https://research.cha...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- HUMANIORA -- Konst -- Design (hsv//swe)
- HUMANITIES -- Arts -- Design (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Övrig annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Naturresursteknik -- Miljöledning (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Environmental Engineering -- Environmental Management (hsv//eng)
Nyckelord
- CO capture 2
- Sustainability assessment
- Solvents
- Computer-aided molecular design
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas