A number of industrially relevant polymers such as polyvinylidene fluoride (PVDF) and polyvinyl chloride (PVC) are particularly difficult to recycle, partly because of the solvents and conditions needed to dissolve them. For example, currently PVDF relies upon the use of polar-aprotic solvents, such as N-methyl pyrrolidone (NMP), many of which are coming under tighter regulation due to toxicity concerns. A novel, safe, sustainable and bio-derived solvent system for the dissolution of PVDF would have potential to impact in a number of key sectors. However, routine solvent modelling does not produce reliable results with regard to PVDF.
This project aims use computer simulation / molecular modelling methods and to understand what makes a solvent a “good” solvent. The techniques used will include electronic structure calculations using density functional theory (GAUSSIAN) and molecular dynamics and Monte Carlo techniques for simulating atomic detailed models of polymers in solution, using existing modelling packages as well as in-house analysis codes. The results will be contrasted with those obtained by other methods of solubility calculation (Hansen solubility parameters, COSMO-RS). After generating a fundamental understanding of how the solvent surrounds the polymer chains we can then proceed to intelligently design greener replacement solvent systems to replace the more toxic ones. This project is purely computational but will be in collaboration with both experimental and theoretical chemists in the Green Chemistry Centre of Excellence in York.
The student should have an interest in both chemistry and scientific computing. You should hold or expect to achieve the equivalent of at least a UK upper second class degree in Chemistry, Physics, Materials Science or a related subject. Please check the entry requirements for your country: https://www.york.ac.uk/study/international/your-country/
The student will have training in DFT calculations using GAUSSIAN, molecular simulation using DL_POLY and/or other molecular dynamics packages, in-house Monte Carlo tools and more general computational skills in using linux and scientific programming in C/Fortran/Python. All Chemistry research students have access to our innovative Doctoral Training in Chemistry (iDTC): cohort-based training to support the development of scientific, transferable and employability skills: https://www.york.ac.uk/chemistry/postgraduate/training/idtc/
The Department of Chemistry holds an Athena SWAN Gold Award and is committed to supporting equality and diversity for all staff and students. The Department strives to provide a working environment which allows all staff and students to contribute fully, to flourish, and to excel: https://www.york.ac.uk/chemistry/ed/.
For more information about the project, click on the supervisor’s name above to email the supervisor. For more information about the application process or funding, please click on email institution