Computation and Confirmation Experiments on Solvated Hydrogen Bonding Complexes
Summary of Project
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.
Techniques and Methodology
Computational research programme; energy optimisation of structures using atomic force fields, re-optimisation at higher quantum mechanical levels, gas phase and implicit solvation tests, molecular dynamic studies. Polymer synthesis and characterisation using DOSY NMR, GPC, Mass Spec and Fluorescence Tagging.
Synthesic Polymers are used across the board in materials science, incorporated into products as diverse as food additives, cement mixtures and paint latexes. However the interaction of these polymers in solution with themselves and solvated materials are not well understood. This PhD will generate high quality, highly publishable research that will enhance the students’ career prospects in a diverse range of academic and industrial disciplines.
2:1 BSc (Hons) and/or merit at MSc level in Chemistry, Maths, Engineering or other relevant science.
Students will be expected to have their own funding for this project, and an additional bench fee will apply in addition to the university's standard tuition fees.