Dr. Mariela Martins Nolasco, has advanced the characterization of polymer structures and dynamics, focusing on both natural polymers like cellulose and bacterial cellulose, as well as bio-based synthetic polymers. Her work is crucial for creating functionalized and composite materials for emerging technologies, including medical devices and fuel cells.

Dr. Nolasco’s approach integrates inelastic neutron scattering (INS) with discrete and periodic density functional theory (DFT) calculations, providing deeper insights into the structure−property relationships of polymeric materials. This powerful combination aids in interpreting experimental data and validating theoretical models. The scientific significance of her projects lies in demonstrating how INS spectroscopy can effectively link the micro-structure and dynamics of polymer chains with the macroscopic properties of polymers, including nanostructured and composite materials.

One area of her research focuses on bio-based synthetic polymers, specifically furandicarboxylate polyesters. Derived from renewable resources, these sustainable materials are poised to replace petrochemical-based poly(ethylene terephthalate) (PET). They offer similar mechanical performance, comparable thermal stability, and superior barrier properties—up to ten times less permeable to oxygen and twenty times less permeable to carbon dioxide—enhancing their industrial and commercial appeal, with industry stakeholders already taking notice.

Additionally, Dr. Nolasco has conducted an extensive study on celluloses. Her periodic-DFT calculations provide a detailed view of the vibrational spectra of bacterial and plant-derived cellulose with varying moisture levels. This work sheds light on the interactions within cellulose-based composites and aids in characterizing bacterial cellulose membranes for microbial fuel cells. By offering precise insights into the vibrational spectra, her research enables accurate assessment of the supramolecular domains within cellulose and helps identify sample origins, such as bacterial or kraft pulp, thanks to the high-resolution capabilities of the INS technique.

“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.