Environmental, health, and safety assessment of chemical alternatives during early process design: The role of predictive modeling and streamlined techniques
This work applies predictive modeling and streamlined techniques to estimate the potential environmental, health, and safety hazards associated with specific chemical structures. The assessment is performed during the design and selection of promising candidates for a particular process as part of the computer-aided molecular design (CAMD) and process setup. The case of phase-change solvents used for post-combustion carbon capture is examined. Furthermore, the refinement of predictive models through the incorporation of knowledge already existing in the field (prior knowledge) is investigated. A procedure for knowledge extraction from scientific articles that applies text mining is proposed.
The results show that incorporating impact assessment criteria into the CAMD facilitates the molecular design by enriching the Pareto front of candidates. The use of predictive models that estimate molecular properties, such as acute aquatic toxicity, bioconcentration, and persistency are found to support the identification of the optimal solvents for CO2 capture. Given the role of sustainability-related properties in tasks such as CAMD, the improved performance and the interpretability of the aquatic toxicity predictive models developed here and using prior knowledge are important. The process level assessment of the phase-change solvent systems indicated that phase-change solvent alternatives could provide benefits, not only in terms of reduced energy consumption but also lower impacts on human health and the environment. However, the degradation behaviors of these compounds should be properly assessed and controlled to ensure beneficial performances compared to conventional carbon capture solvents. Overall, predictive modeling and streamlined life-cycle assessments (LCAs), as well as environmental, health, and safety evaluation methods were revealed to be valuable for defining the critical aspects that influence the potential impacts of chemicals and in supporting decisions concerning the molecular and process designs.
acute aquatic toxicity
Chalmers, Rymd-, geo- och miljövetenskap, Energiteknik
Environmental, health and safety assessment of post-combustion CO2 capture processes with phase-change solvents
Sustainable Production and Consumption,; Vol. 25(2021)p. 60-76
Artikel i vetenskaplig tidskrift
Sustainability assessment using local lazy learning: The case of post-combustion CO2 capture solvents
Computer Aided Chemical Engineering,; (2018)p. 823-828
Kapitel i bok
An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
Computers and Chemical Engineering,; Vol. 135(2020)
Artikel i vetenskaplig tidskrift
Shavalieva, P., Papadokonstantakis, S., Peters, 2022, G. Knowledge mining from scientific literature for acute aquatic toxicity: classification for hybrid predictive modeling
Shavalieva, G., Papadokonstantakis, S., Peters, G. 2022, Prior knowledge for predictive modeling: the case of acute aquatic toxicity
What can we do to decrease the number of harmful chemicals? One way is to examine the potential impacts of substances at an early stage, before they are manufactured and used. In my work, I explore how a simplified impact assessment of chemical structures can assist in developing safer chemical structures and industrial process designs. The study shows that the early impact assessment could help to design safer alternatives, while the desirable characteristics, such as how well the chemicals capture CO2, are not affected.
If we know the potential hotspots of industrial systems in terms of impact and aspects of increased concern at the design stage of a plant, we can plan for extra safety equipment or choose safer chemicals to protect people and the environment. Avoiding the problems is much easier and cheaper if evaluation of the impact is performed early, during the selection of the chemicals and process designs rather than after the industrial plant is built. This is true not only for chemicals and industrial processes, but also for any new materials and systems.
To evaluate the potential impacts of chemicals, some information on their characteristics has to be predicted. The current work also proposes that the vast amount of knowledge that exists in scientific articles can be retrieved and used to estimate the properties of the molecules that are required for the assessment.
Systematic Design and Testing of Advanced Rotating Packed Bed Processes and Phase-Change Solvents for Intensified Post-Combustion CO2 Capture (ROLINCAP)
Europeiska kommissionen (EU) (EC/H2020/727503), 2016-08-01 -- 2019-12-31.
Geovetenskap och miljövetenskap
Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie: 5090
Division of Energy Technology, conference room “Earth”, Hörsalsvägen 7B, Gothenburg
Opponent: Professor Edwin Zondervan, University of Twente.