Research domains | Supramolecular Chemistry | Molecular Modeling | Living Radical Polymerization | Bioacoustic | Scientific Achievements
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Theoretical conformational studies were performed for the polymeric structures synthesized in our laboratory in collaboration with the Royal Melbourne Institute of Technology in Australia (Prof. R.Shanks, Dr. D. Pavel) as an additional tool to better understand the structure-property correlation. Therefore, an unexpected behaviour shown by LC polymers having oxetanic semi-flexible spacers in the main chain could be explained. It was found that the stiffness of these particular chains is responsible for high transition temperatures which made it difficult to characterize their LC characteristics. Predictions regarding the shape of the polymer chains, inter-chain interactions as well as their thermal stability limits have been made. At present, molecular simulations of polysyloxanes are performed using the "Material Studio" software, as part of "Multifunctional Polymeric Material", an Interdisciplinary Research Platform developed by our Natural and Synthetic Polymers Department. Useful information regarding their chain geometry was obtained that showed a content of 25% α units. |
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| Type β structural unit. | Type α structural unit. |
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| Homopolysiloxane with type β structural units | |
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| Homopolysiloxane with type α structural units | |
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| Polysiloxane containing 75% type β structural units (75%) and 25% type α structural units | |
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| Polysiloxane modified with azobenzene units | |
The density of the nucleobases at the surface of the polyazosiloxanes film was also estimated. |
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