Computation and Confirmation Experiments on Solvated Hydrogen Bonding Complexes

The creation of complexes between polymeric compounds drives many industrial / biological processes and has been extensively studied in well-defined biological compounds with uniform structures. However such understanding is severely lacking for industrially relevant synthetic materials. This project aims to ascertain fundamental mechanistic properties of these systems to develop the ability to design and create functional materials.

The project will investigate molecular level binding of acrylamide / acid functional groups across a polymeric backbone through computational and experimental methods. The role of chain length and functional group orientation on complex formation will be investigated computationally to determine controlling factors. This will involve both ab initio quantum mechanical and force field based energy optimisations alongside molecular dynamics studies. The results of the simulations will determine the choice of benchtop characterisation of short chain polymers to obtain experimental data to confirm the computational results. This will involve oligomer synthesis and characterisation through diffusion & complexation measurements.

The University of Bradford is a leading technology university with a strong history of polymer engineering and chemical research. This project will allow an ambitious candidate to develop computational and analytical skills relevant to a range of material sciences.