How do molecular interactions shape material behavior?
M³I combines molecular modelling and experimental materials development to investigate how molecular interactions and material architecture influence the response of polymers and nanocomposites.
Scaffold prototype produced by fused filament fabrication in 3D-BONECRAFT.
Polymer–MXene interface modelled using molecular dynamics.
Current scientific focus
01 / Projects · FCT exploratory project
3D-BONECRAFT
How can PHA–MXene biocomposites be developed for 3D-printed bone scaffolds?
3D-BONECRAFT investigates PHA–MXene biocomposites for 3D-printed bone tissue scaffolds. It brings molecular modelling together with material preparation, characterisation, extrusion and 3D printing.
Polymer composition, surface chemistry and processing are examined as distinct parts of the materials problem.
Objectives: connect interfacial understanding with material preparation, filament production and scaffold fabrication.
Molecular dynamics · Carbon honeycomb in aluminium
2025 · Material architecture
How does a carbon architecture change a metal’s response?
Atomistic simulations examine how carbon-honeycomb morphology relates to crystal defects and direction-dependent behaviour in aluminium.
Bruno Faria (2025). Reinforcing aluminum nanocomposites with 3D carbon honeycombs: A molecular dynamics study on nanofiller morphology. Materials Today Communications 48, 113262.
The filler volume fraction also changes between models; the response cannot be attributed to aspect ratio alone.
Why can stronger adhesion still give weaker reinforcement?
Polymer grafting improves interfacial contact but also changes the mechanical integrity of the graphene sheet. The study examines these competing effects.
Cátia Guarda, Bruno Faria, José N. Canongia Lopes and Nuno Silvestre (2024). Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics. Composites Science and Technology 250, 110514.
Results concern molecular simulations under the study’s conditions, including 100 K and high loading rates.
How does metal inside a carbon framework change the interface?
Copper enters the cells of carbon honeycombs during recrystallisation. The resulting metal–carbon contacts help explain load transfer and the simulated tensile and compressive response.
Bruno Faria, Nuno Silvestre, José N. Canongia Lopes (2023). Tensile and Compressive Behavior of CHC-Reinforced Copper using Molecular Dynamics. Advanced Engineering Materials, 25, 2300147.
Findings concern the modelled carbon lattices, copper matrices and loading conditions.
Read the paper ↗Molecular dynamics · Graphyne and graphdiyne nanotubes
2020 · Carbon nanoarchitectures
How does a porous carbon network respond to tension?
Graphyne and graphdiyne nanotubes provide different bonding networks and porosities. Molecular dynamics examines how these architectures relate to strength and fracture.
Bruno Faria, Nuno Silvestre, José N.C. Lopes (2020). Strength and fracture of graphyne and graphdiyne nanotubes. Computational Materials Science, 171, 109233.
Atomistic models describe the structures and conditions studied.
Loïc Hilliou among UMinho researchers in the 2026 top 2% citation-impact list
Loïc Hilliou, an IPC researcher and member of the 3D-BONECRAFT team, is among 71 University of Minho researchers recognised in the latest single-year citation-impact list.
Read the full story ↗Filipa Veloso Rodrigues receives the award on behalf of the three-student ActiveMatrix team. Source: ENGIUM, School of Engineering, University of Minho.
· Award
Filipa Rodrigues receives UMinho award on behalf of the ActiveMatrix student team
Marta Sofia Rocha Ribeiro, Ana Beatriz Vilaça Faria and Filipa Veloso Rodrigues developed the ActiveMatrix student work at IPC under the supervision of Bruno Faria and Cláudia Buga. Filipa received the award on behalf of the team.
Read the full story ↗Bruno Faria and Loïc Hilliou recognised for scientific publication merit at the School of Engineering’s 51st anniversary ceremony. Source: ENGIUM, School of Engineering, University of Minho.
· Research recognition
Bruno Faria and Loïc Hilliou recognised for scientific publication merit
Bruno Faria and Loïc Hilliou received the School of Engineering’s Scientific Publication Merit Recognition Diploma as researchers of the Institute for Polymers and Composites, University of Minho.
Understanding materials through their molecular structure.
Bruno Faria leads M³I. His research combines molecular modelling with the study and development of materials, exploring how molecular interactions, nanostructure and interfaces influence their properties. His work spans polymer-based systems, metallic materials and nanocomposites.
He coordinates 3D-BONECRAFT, an exploratory project funded by Fundação para a Ciência e a Tecnologia, combining molecular modelling and experimental development of PHA–MXene materials for extrusion and 3D printing of bone scaffolds.
