Computational grant PLGrid

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


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:


  1. 1.Photochemical Study of a New Bimolecular Photoinitiating System for Vat Photopolymerization 3D Printing Techniques under Visible Light, Paweł Fiedor, Maciej Pilch, Patryk Szymaszek, Anna Chachaj-Brekiesz, Mariusz Galek, Joanna Ortyl, Catalysts, 2020, 10, 284
  2. 2.New bimolecular photoinitiating systems based on terphenyl derivatives as highly efficient photosensitizers for 3D printing application, Emilia Hola, Joanna Ortyl, Magdalena Jankowska, Maciej Pilch, Mariusz Galek, Fabrice Morlet-Savary,Bernadette Graff, Céline Dietlin, Jacques Lalevée, Polym. Chem., 2020,11, 922-935
  3. 3.New versatile bimolecular photoinitiating systems based on amino-m-terphenyl derivatives for cationic, free-radical and thiol–ene photopolymerization under low intensity UV-A and visible light sources Emilia Hola, Maciej Pilch, Mariusz Galek, Joanna Ortyl, Polym. Chem., 2020,11,480
  4. 4.New, highly versatile bimolecular photoinitiating systems for free-radical, cationic and thiol–ene photopolymerization processes under low light intensity UV and visible LEDs for 3D printing application, Emilia Hola, Monika Topa, Anna Chachaj-Brekiesz, Maciej Pilch, Paweł Fiedor, Mariusz Galek, Joanna Ortyl RSC Adv., 2020,10,7509
  5. 5.Applicability of 1,6-Diphenylquinolin-2-one Derivatives as Fluorescent Sensors for Monitoring the Progress of Photopolymerisation Processes and as Photosensitisers for Bimolecular Photoinitiating Systems, Monika Topa, Filip Petko, Mariusz Galek, Kamil Machowski, Maciej Pilch, Patryk Szymaszek, Joanna Ortyl Polymers, 2019,11, 1756