Nucleation Projects
Polymer crystallisation
The properties of semi-crystalline polymers depend on their crystallinity and microstructure. Fillers and plasticisers are often added to enhance polymer crystallisation and processibility. We used a generic polymer model to simulate polymer crystallisation in a plasticised polymer at a filler surface.
Polyhydroxybutyrate
Polyhydroxybutyrate is a promising bioplastic made from bacterial fermentation. We are using molecular dynamics simulations to model oxygen and water diffusion in polyhydroxybutyrate, which is important for food packaging applications.
Interfacial concentration
Nucleation experiments on glycine aqueous solutions found that an oil–solution interface dramatically accelerates glycine nucleation compared to an air–solution interface. Molecular dynamics simulations found significantly enhanced glycine concentrations at the oil–solution interface. This interfacial concentration facilitates heterogeneous nucleation, and is expected to be present in a wide range of solution systems.
McKechnie, et al. J. Phys. Chem. C 126, 16387 (2022)
McKechnie, et al. J. Phys. Chem. Lett. 11, 2263-2271 (2020)
Catching nucleation in action
We are using SERS to investigate the early stages of nucleation of glycine on gold nanoparticles. DFT simulations were used to predict the vibrational spectra of neutral and zwitterion glycine on gold, which will help interpret SERS spectra.
Christie, et al. Vib. Spectrosc., 137, 103783 (2025)
Mohammadpour and Johnston, Comput. Theor. Chem. 1227, 114224 (2023)
Vesga, et al. Colloids and Surfaces A 621, 126523 (2021)
