Available on-demand - F.MT04.04.04
Melanin-Based Materials as Biocompatible Mixed Conductors
Micaela Matta1,Alessandro Troisi1
University of Liverpool1
Show Abstract
Eumelanin is an amorphous insoluble pigment present in both mammals and invertebrates. This natural material consists of amorphous aggregates of DHI (5,6-dihydroxyindole) and DHICA (5,6-dihydroxyindole-2-carboxylic acid) oligomers, interacting via π-π stacking and hydrogen bonding.1 Synthetic melanins are usually obtained using either DHICA or DHI and present a lower degree of structural disorder. Due to their dual protonic and electronic conductivity2,3 and intrinsic biocompatibility, melanins are being investigated for energy storage/production4 and as composite materials for biomedical applications.5
We present a systematic study of the electronic structure and conformational space of DHICA oligomers, characterized by a linear polymeric structure and strong antioxidant properties. Our computational insight not only fits well within existing experimental evidence, but can also predict the charge transport landscape in the bulk polymer.6 We then use molecular dynamics simulations to study the fiber-like structures formed by this material, and investigate its morphology dependent properties.
Finally, we describe our approach towards the simulation of realistic DHI melanin aggregates using a combination of experimental evidence, chemical kinetics and molecular dynamics.
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2. Migliaccio, L.; Manini, P.; Altamura, D.; Giannini, C.; Tassini, P.; Maglione, M. G.; Minarini, C.; Pezzella, A. Front. Chem. 2019, 7 (March), 1–8.
3. Wünsche, J.; Deng, Y.; Kumar, P.; Di Mauro, E.; Josberger, E.; Sayago, J.; Pezzella, A.; Soavi, F.; Cicoira, F.; Rolandi, M.; et al. Chem. Mater. 2015, 27 (2), 436–442.
4. Kumar, P.; Di Mauro, E.; Zhang, S.; Pezzella, A.; Soavi, F.; Santato, C.; Cicoira, F. J. Mater. Chem. C 2016, 4 (40), 9516–9525.
5. Migliaccio, L.; Altamura, D.; Scattarella, F.; Giannini, C.; Manini, P.; Gesuele, F.; Maglione, M. G.; Tassini, P.; Pezzella, A. Adv. Electron. Mater. 2019, 5 (3), 1–8.
6. Matta, M.; Pezzella, A.; Troisi, A. J. Phys. Chem. Lett. 2020, 11, 3, 1045-1051.