Project title: Characteristics of molecular orbitals in new single and multi-component organic photosensitizers dedicated for use in initiating systems for photopolymerization processes and 3D-VAT printing. 

Principal investigator: mgr inż. Maciej Pilch

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: 2022-01-27

End day: 2023-01-26

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.