Dr. Mariela Nolasco, the Computational Spectroscopy Group, and the Aveiro Institute of Materials (CICECO) organized a workshop titled “How to Write a Neutron Beamtime Proposal… and Be Successful” on Friday, November 17th. The workshop attracted 18 participants from diverse backgrounds, including master’s students, researchers, and professors, all aiming to apply for neutron beamtime at major international facilities. The event sought to share experiences and offer practical advice for crafting strong applications for beamtime proposals.

The training team featured Dr. Maria Paula Marques from the University of Coimbra and a member of the ISIS evaluation panel, who provided an overview of the evaluation process along with valuable tips for successful submissions. Dr. Pedro M. D. Vaz from the Champalimaud Foundation, an expert in coordinating instrument usage, emphasized the importance of engaging with instrument scientists and ensuring proposals are feasible and well-justified. Dr. Mariela Nolasco, recipient of the 2021 “ISIS Impact Award,” shared her personal experiences and insights on effective proposal writing.

Following the morning session, participants were grouped into pairs to draft virtual proposals on selected topics, which were later evaluated. Examples included proposals on geosciences to study water mobility in clays, monitoring bone stem cell development to explore cell differentiation, analyzing magnetic properties of metallic materials, and studying catalysis in industrial hydrocarbon reactions. Given the high number of attendees, additional tutors provided closer support, helping participants refine their proposals throughout the morning.

In the afternoon, the third international meeting of NeMPO (Neutrons and Muons in Portugal) was held, focusing on the application of neutron and muon techniques across fields like physics, nuclear technology, materials science, biology, medicine, and archaeometry. The virtual event featured presentations by three scientists and two facility directors from England and France, who shared the latest updates and expressed a strong interest in collaborating with Portuguese researchers. The workshop and meeting were praised for their efforts in promoting neutron techniques and facilitating infrastructure access for Portuguese researchers.

The day concluded with further brainstorming and refinement of the proposals developed during the morning sessions, underscoring the workshop’s commitment to empowering researchers to secure access to international neutron facilities amidst high global demand.

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.