Oligomers of eumelanin were described using a combination of DFT calculations (J. Phys. Chem. Lett. 2020, 11 (3), 1045–1051) and molecular dynamics simulations. A similar approach was also used for the polymer pg2T-T in a collaborative work including the fellow, a PhD student supervised by the fellow, and the McCulloch group (Chem. Mater. 2020, 32 (15), 6618–6628).
Atomistic molecular dynamics simulations were employed to study self assembly and proton conductivity pathways in eumelanin aggregates. Tautomerisation, proton exchange and hydrogen bonding sites were described by a numerical/probabilistic model that takes into account kinetic and thermodynamic data from experimental collaborators. A different polymer system (pg2T-T) was also studied in dry and wet conditions (Chem. Mater. 2020, 32 (17), 7301–7308), enabling the comparison of ion/proton transport across different materials.
Together with proton transfer networks, electronic transport pathways arising from DFT calculations enable to investigate limiting factors for protonic and electronic conductivity in eumelanin, and propose suitable chemical modifications to enhance protonic/electronic transport in the material.
Overall the project output includes 1 review (Chemical Reviews 2022, 122, 4, 4493–4551), 10 research seminars, 4 contributed talks at international and national conferences and the organisation of an online workshop (www.e-mat.org). Several drafts still in preparation to be submitted in the coming months. The wider impact of the project within the bioelectronics and melanin community can be measured by the range of dissemination activities that contributed to increase the international profile of the researcher.
