In 2018, Masahiro Takenaga a visiting MRes student in the scientific computing department's chemistry group at Daresbury Laboratory, won first prize for the presentation of his research project. This year Daniele Visco also a visitng student in the same chemistry group, won first prize for the poster presentation of his research, "A Multiscale Study of Choline - Chloride Based Deep Eutectic Solvents".
Daniele, of Prof. Tricia Hunt's group at Imperial College London, chose an MRes in Molecular Science Engineering because '... it offers a unique blend of insightful taught courses and first-hand practical experience through working with the industrial partners.' His project was a multiscale study of reline-based deep eutectic solvents (DES), which means a particular type of ionic solvent comprising acidic choline chloride and alkaline urea. There is growing interest in these DES ionic solvents for their carbon dioxide absorption property over a range of different temperatures and pressures.
To understand the full potential of reline to capture carbon dioxide requires research at the atomistic level, i.e. modelling the chemical and physical interactions at the scale of atoms and electrons. To learn the necessary modelling and simulation techniques, Daniele spent his three months industry placement working with CCP5 staff at Daresbury Laboratory, where with Vlad he explored classical simulations using DL_POLY, with Tom quantum mechanics/molecular mechanics using ChemShell, and the fine chemistry of significant interactions with Tricia using Molecular Orbital Theory (i.e. exploring the electron landscape).
The Imperial Molecular Science Engineering MRes Symposium Day marked the culmination of successful research projects, and gave the students an opportunity to present their research to academics and industrial partners, as well as to discuss the possibility of future collaborations.