Ana Catarina Fernades Araújo

PhD StExplore the structural characteristics of disordered materials using spectroscopic and computational methods.

Computational spectroscopy combines the strengths of in situ (experimental vibrational spectroscopy techniques) and in silico tools (discrete and periodic ab-initio methods) to explore in greater depth the structural landscape of disordered materials such as deep eutectic solvents (DES), polymers and composites. Through an iterative process where the computationally estimated vibrational signatures of "guess structures" are compared against the spectral fingerprints observed through experiment, a complex picture emerges, where the ordered crystalline domains of polymeric materials, or co-crystals formed under the eutectic point in certain DES, contrasts with the diverse, flexible network found in the amorphous polymeric regions, or molten DES. Through better understanding both the conformational and energetic aspects of this complex structural landscape some interesting structure-property relationships emerge, and new pathways for intelligent material design unravel.