We present molecular dynamics simulations of monolayer graphene under uniaxial tensile loading. The Morse, bending angle, torsion and Lennard-Jones potential functions are adopted within the mdFOAM library in the OpenFOAM software, to describe the molecular interactions in graphene. A well-validated graphene model using these set of potentials is not yet available. In this work, we investigate the accuracy of the mechanical properties of graphene when derived using these simpler potentials, compared to the more commonly used complex potentials such as the Tersoff-Brenner and AIREBO potentials. The computational speed up of our approach, which scales O(1.5N), where N is the number of carbon atoms, enabled us to vary a larger number of system parameters, including graphene sheet orientation, size, temperature and concentration of nanopores. The resultant effect on the elastic modulus, fracture stress and fracture strain is investigated. Our simulations show that graphene is anisotropic, and its mechanical properties are dependant on the sheet size. An increase in system temperature results in a significant reduction in the fracture stress and strain. Simulations of nanoporous graphene were created by distributing vacancy defects, both randomly and uniformly, across the lattice. We find that the fracture stress decreases substantially with increasing defect density. The elastic modulus was found to be constant up to around 5% vacancy defects, and decreases for higher defect densities.

Plastics play a pivotal role in various industries owing to their versatility in engineering their physical, mechanical, and chemical properties while exploiting their remarkable durability, light-weight nature, and cost-effectiveness. Yet, their widespread use has led to the pollution of Earth’s water systems. Over time, plastic waste degrades into microplastics, particles smaller than 5 mm. Recent studies have highlighted the growing concerns associated with microplastics, especially in bottled beverages, including bottled water, with associated hazards still in the very early stages of being fully understood. Furthermore, the global understanding of the extent of microplastic contamination in the environment and along the food chain remains limited. This study aimed to detect, quantify, and characterise microplastics in bottled drinking water produced and sold in Malta. Samples from five brands were filtered, stained with Nile red, and quantified using fluorescence microscopy. The average microplastic concentration was found to be 35,877 ± 23,542 particles per litre, with 84% of samples exhibiting contamination, which was noted to be statistically significant. The average particle diameter was measured to be 2.3696 ± 0.0035 µm. Raman spectroscopy was used to chemically characterise 10 larger particles per brand (i.e., 50 samples), identifying the presence of cellulose, polyurethane, polymethyl methacrylate, polyethylene, and smaller quantities of other polymers. Morphological analysis classified 36 of the larger particles as fragments and 14 as fibres. Excluding laboratory-introduced contamination, the primary source of microplastic contamination in the analysed bottled water was traced to the bottle caps.

Photocatalytic coatings with self-cleaning properties are becoming increasingly more popular due to the increased awareness of the importance of cleaning and the associated high cost of cleaning supplies and services. This research investigated self-cleaning photocatalytic polydimethylsiloxane (PDMS)/titanium dioxide (TiO2) nanocomposite coatings and focused on selecting the optimal TiO2 phase and concentration. To date, the comparison of the different TiO2 phases as a nanocomposite coating has not been sufficiently considered. PDMS/TiO2 nanocomposite coatings with three nanomaterial (NM) samples (an anatase, rutile, and mixed phase) and three concentrations of TiO2 (0.6, 1 and 3 w/v%) were prepared, applied to glass slides by dip coating, and tested with respect to hydrophobicity, surface stability, antifogging, and photocatalytic properties. It was found that a stable hydrophobic coating with the optimal photocatalyitc performance was produced with 3 w/v% anatase TiO2.