Surface chemistry influences contact between a polymer and a nanomaterial. Molecular modelling examines the configurations and interactions involved, while deformation simulations explore how the surrounding structure responds to load.
Published PEG–graphene work shows that polymer grafting can improve adhesion while weakening the graphene sheet, limiting mechanical reinforcement. In the PHA–MXene systems investigated within 3D-BONECRAFT, the polymer backbone and side chains influence surface contact and interaction energy: greater contact does not necessarily mean a more favourable interaction. Together, these findings highlight the importance of molecular architecture and surface chemistry in designing an interface.
How do carbon architectures shape material response?
Carbon nanotubes, graphyne and graphdiyne structures, carbyne chains and three-dimensional carbon honeycombs provide different combinations of bonding, porosity, curvature and confinement.
Published work examines load transfer and deformation in metallic nanocomposites, the fracture of porous carbon nanotubes, and the response of carbyne chains confined inside nanotubes. These studies connect the architecture of a nanostructure with its own mechanics and, where a surrounding matrix is present, with the response of the composite.
Carbon-honeycomb architectures · Published atomistic models (2025)Graphyne and graphdiyne nanotubes · Published atomistic models (2020)
How do carbon honeycombs reshape a metal?
A three-dimensional carbon framework changes more than the amount of reinforcement in a metal. Its cells, interfaces and orientation also influence how the matrix crystallises, carries load and deforms.
Copper · 2023
Metal inside the honeycomb cells.
Molecular-dynamics simulations examine three carbon honeycomb lattices embedded in copper. Melting and recrystallising the matrix allows copper to enter the honeycomb cells, forming nanopillars within the carbon framework.
These internal metal–carbon contacts increase the interfacial area and the force needed to pull the filler out. Together with the properties of each carbon lattice, load transfer across this interface helps explain the different tensile and compressive responses of the simulated composites.
Copper–carbon honeycomb models after recrystallisation: S1 (a, b) and S2 (c, d), in cutaway and cross-section. Green: FCC; red: HCP; blue: BCC; white: amorphous copper. The carbon framework is grey. Faria, Silvestre & Canongia Lopes (2023), Fig. 6. Source article · CC BY-NC-ND 4.0. Complete figure reproduced unchanged.
Aluminium · 2025
Following dislocations through the matrix.
Carbon honeycomb morphology changes the defect network formed as aluminium recrystallises. The simulations connect direction-dependent strengthening to the interaction between the carbon framework, stacking faults and mobile dislocations.
Elongated fillers intersect the fault network and can hinder dislocation motion. Across the modelled morphologies and volume fractions, the mechanical response depends on loading direction and on how the filler meets the matrix’s crystallographic defects.
Dislocations and stacking faults around the carbon honeycomb in the Al-ST3 model. The complete published figure compares compression (left) and tension (right) along x, y and z, retaining the stress–strain curves, colour keys and strain labels. Bruno Faria (2025), Fig. 11. Source article · CC BY-NC-ND 4.0. Reproduced unchanged.
Methods
Models from electrons to material structure.
A model defines what is represented, how its components interact and which physical mechanisms it can resolve. Electronic structure, atomic motion and larger-scale behaviour require different descriptions.
Molecular dynamics
Atoms and their interactions are represented by a force field. Their motion is followed to study chain conformations, surface contact, interfacial interactions, deformation and fracture. The representation of the polymer, surface chemistry and loading conditions is chosen for each system.
Electronic structure · DFT
Density functional theory describes electronic structure through the electron density. Quantum calculations can examine bonding, charge distribution and reference interactions in smaller systems, informing the parameters and assumptions used in atomistic models.
Model development & scales
Force-field development links reference calculations to an interaction model; the C13 potential for carbyne is one example from the published work. Coarse-grained and continuum representations provide ways to address larger length and time scales when the relevant mechanisms and parameters can be carried across.
Experimental connection
Material preparation, characterisation and processing define the physical systems and observations that models seek to explain. Molecular descriptors, thermal and mechanical measurements, microscopy and fabrication address complementary aspects of the materials problem.
Collaborate
Bring a materials question to the molecular scale.
Discuss a scientific question, explore an academic collaboration, or ask about MSc and PhD research interests.
