Project title: Characteristics of molecular orbitals in new single and multi-component organic photosensitizers
Principal investigator: PhD Associate Professor Joanna Ortyl
Computing Resources:
-Computing time on GPU cards: 40,000
- Maximum number of CPUs per GPU card: 12
- Maximum RAM memory per GPU card: 60
- The maximum duration of the task: 72
Environment: ACK Cyfronet Prometheus
Project duration:
Start day: 2020
End day: 2021
Institution:
Akademickie Centrum Komputerowe Cyfronet AGH
Short disctoption of the project:
The aim of the proposed research is to characterize molecular orbitals and electron density distribution for the proposed new single and multi-component organic photosensitizers dedicated for use in initiating systems for photopolymerization processes and 3D-VAT printing. Calculations of this type are particularly important when designing new structures for the role of photosensitizers for photopolymerization processes. They can be used to determine many important parameters characterizing the photosensitizer efficiency, such as the difference in energy between the ground and excited state of the molecule (E00) and the breaking energies of chemical bonds of the co-initiator (active during the initiation process). As part of this grant, it is planned to carry out the above-mentioned calculations for the next series of synthesized new organic compounds dedicated to the role of photosensitizers for cationic and radical photopolymerization processes. The proposed structures include various organic compounds, e.g. from the family of thioxanthone and terphenyl derivatives. The final goal of the calculations carried out under this grant is to select structures with potentially the best electron-donor properties for the role of sensitizers and photopolymerization co-initiators, which will then be synthesized and tested by members of our research team. It is also planned to compare the properties of single and multi-component photosensitizers and on this basis determine the validity of searching for multi-component systems.
Project outcomes:
Publications
Cracow University of Technology
Faculty of Chemical Engineering and Technology
Laboratory of Photochemistry and Optical Spectroscopy
Warszawska 24
31-155 Cracow
Poland
Joanna Ortyl, Prof., Ph.D., DSc.
tel.: +48 (12) 628 31 36
e-mail: jortyl@pk.edu.pl
Awarded for scientific and research activities that resulted in numerous publications, patents, utility models, invention projects and practical applications and industrial implementations, especially in the field of photochemistry – including photopolymerization processes in polymer systems and photochemical processes taking place in organic molecules. The award is a direct result of the TEAM TECH project co-financed by the Foundation for Polish Science.
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