Anna Ashkinazi

Project: Digital Discovery of Polymeric Materials

Supervisors: Alessandro Troisi, Tom Hasell

What inspired you to pursue this project and join the DAMC CDT?

I became interested in the computational aspects of chemistry while doing my MChem at the University of Oxford. My Master's year, when I got to focus on my project (which investigated liquid-crystalline phases via molecular dynamics simulations), was by far the most enjoyable part of my undergraduate degree and that positive first experience of being a (semi-) independent researcher inspired me to pursue a PhD. I knew I wanted to continue doing computational chemistry, but I was also interested in dipping my toes into a more interdisciplinary line of research. The project description online sounded like it struck an excellent balance between applying my existing skills and branching out into new research avenues (even more so with it being part of an interdisciplinary CDT), so I decided to go for it. 

What is your research project about, and what impact do you hope it will have?

My project title is 'Digital Discovery of Polymers', which, while specific enough, has an open-endedness to it that I think I might enjoy exploiting in the later stages of my PhD. Due to their size and structural complexity, the development of computational modelling of polymers as a field has been somewhat stilted up until fairly recently, but this is changing with growing computational capacity. At the moment, my focus is on continuing the development of a high-throughput atomistic MD simulation workflow that acts a pipeline from the chemical structure of a polymer to a model of its physical properties. Our hope is to refine this into a tool that material scientists will be able to use to screen large numbers of hypothetical structures and identify promising candidates, helping accelerate the discovery of new sustainable materials and reduce its costs. 

What has been the most exciting or rewarding part of your PhD journey so far and how does your project benefit from being part of an interdisciplinary CDT?  

The social dimension of the CDT has been a clear standout - the start of any degree can feel disorienting, but sharing an office space with other people who are all in the same boat can go a long way towards allaying these anxieties. I’ve also benefitted a lot from working alongside people from a variety of academic backgrounds - it has allowed me to tap into perspectives and ways of thinking I wouldn’t necessarily have encountered otherwise.