From Shampoo to LCD - a Theoretical Approach

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Charlie Wand

#35 Under the Microscope | From Shampoo to LCD - a Theoretical ApproachPranoti | Charlie
00:00 / 02:54

Postdoctoral Researcher

The University of Manchester (UK)

#36 Under the Microscope | From Shampoo to LCD - a Theoretical ApproachPranoti | Charlie
00:00 / 13:58

Please explain your research in simple words

I’m a computational chemist working at the interface of chemistry and chemical engineering looking at soft matter. I’ve worked on a diverse range of soft materials, from liquid crystals (used phone displays) through to surfactants (used for shampoo). I perform simulations representing atoms and molecules as virtual beads to investigate material properties.

Monday: Intro into who I am and how I got here. What is soft matter exactly?
Tuesday: Why simulations are important and what we can learn from them.
Wednesday: Liquid crystals, one of my first loves
Thursday: I want to talk about interdisciplinary working, why it’s important but also some of the difficulties that come along with it.
Friday: A closer look at another soft matter system. Anything that my have cropped up earlier in the week.

What can the followers expect in your curation week?

How did you end up in your current research field?

I did a degree in Chemistry. Between my 3rd and 4th year (it was an integrated Master’s) I did a summer internship at the University of York on simulations on the self-assembly of block copolymers. I enjoyed it so much that I ultimately went back to study for a PhD there. Since then I’ve done several postdocs in both the UK and Sweden.

I study a range of soft matter systems using computer simulations in which particles are used to represent atoms (or groups of atoms). From this I try to relate the chemical structure and composition to the bulk material properties.

How and where does your research fall in the domain of materials/nano science?

Which research project are you most proud of and could you explain it in simple words in the section we call #InOtherwords?

One of the research projects I’m most proud of is some of the work I did at the University of Cambridge. I worked on developing a computational approach to calculate the solubility of large molecules. The solubility of large molecules is important across a range of applications, including the pharmaceutical, formulation and oil/gas industries. The ability predict the solubility of a target molecule from simulation can save time and resources rather than having to synthesize and test each molecule. However, it is not always possible to perform a “brute force” simulation of a solid in contact with the solvent of interest due to the limitation of current computer power. Instead chemical potential calculations can be used, making use of the fact that at equilibrium the chemical potential of the molecule in both phases is the same. The main difficulty with this approach is the size of the molecule - inserting a large molecule into a liquid phase means that atoms will overlap and the simulation will fail. We developed a method that avoids these overlaps by initially growing a cavity in the solvent before inserting the molecule of interest and finally shrinking the cavity.

This year I was lucky enough to teach on the first year Engineering Mathematics course. Standing in front of 240 students was certainly nerve-wracking but I really enjoyed it.

If you teach, which are the courses would you like to mention?

If you had 3 wishes to improve your research experience, what would you ask for (not promising anything here!)?

My first wish would be for longer early career contracts (ECR). The precarious nature of this puts a lot of strain on people, and it sometimes can feel that you are constantly looking for the next job, rather than concentrating on your current work. The short nature of the positions also makes applying for grants or even to present at conferences difficult, which leads onto my second wish. My second wish would be to make more grants available for people not on permanent contracts. For example, I applied for access to some national facilities (including writing the application) however I was not allowed to be lead applicant on it due to not having a permanent contract. My final wish is for more collaboration between people working with experiments and simulation. There is sometimes a wariness between the two groups, however I’ve definitely noticed that it is improving. Personally, I really enjoy collaborating with experimental scientists.

In the next couple of months I’m starting a new project so I am looking to getting my teeth into something new. I’m also going to the CCPBioSim/CCP5 Conference on Multiscale Modelling of Condensed Phase and Biological Systems at the end of March.

What are you most looking forward to in the next 3 months?

Which challenges/questions is the nano/materials science field facing at the moment?

One of the main challenges for computer simulations in this area is the huge range of length and time scales across the systems. Whilst the ever increasing computer power means larger system sizes can be simulated it is still a long way off being able to simulate large system sizes at atomistic detail. Therefore the development of novel approaches are required to link the molecular level to the bulk properties.