"It was a great privilege to be recognized in an area that fascinates me so much. It is a great achievement and recognition in relation to the scientific work that I have been developing over the last few years using Inelastic Neutron Scattering (INS) combined with Computational Chemistry calculations (discrete and periodic)", comments Mariela Nolasco. "It is with great pride and expectation that I hope to serve as an inspiration to a future generation of scientists who want to work hard in this area", she adds.
The distinction awarded focuses on a set of projects submitted to ISIS/STFC Rutherford Appleton in which Mariela was Principal Researcher. These aimed at characterizing the structure and dynamics of polymers, including natural polymers (e.g. cellulose and bacterial cellulose) and synthetic bio-based polymers (furanodicarboxylate polyesters). The main strategy used in obtaining structure-properties correlation in polymeric materials uses Inelastic Neutron Scattering (INS) combined with discrete and periodic Density Functional Theory (DFT) calculations (which includes CASTEP). This combination is ideal to aid in the elucidation of measured data or, conversely, as a method of validating theoretical models.
The structural characterization by several experimental techniques and discrete calculations were performed at CICECO - Aveiro Institute of Materials by the research groups BioPol4fun-Innovation in Biopolymer based Functional Materials and Bioactive Compounds and Computational Spectroscopy. The INS spectra recording as well as the periodic calculations were performed, respectively, on the scientific instrument TOSCA and the SCARF Computing Cluster, both available at the ISIS/STFC Rutherford Appleton infrastructure, UK.
The scientific instrument TOSCA was the appropriate one for this task as it offers excellent resolution in the low energy transfer region, given that the low frequency/large amplitude vibrational modes are fundamental to understand the dynamics of these materials. It is used by scientists around the world through a competitive tender for beam time allocation.