Name: Edward Ballard
Institution: University of Wales, Bangor
Research: Systematic modeling of ionic liquids
Trying to find more efficient and effective ways of carrying out chemistry is at the heart of Green Chemistry, but is also just good chemical practice. In the past few years a new type of solvent, that has potential to help change synthetic outcomes for the better, has been rediscovered. Ionic liquids have many potential uses in future technology such as in ion lithium batteries, solar thermal energy, and as a replacement for volatile organic solvents.
Edward Ballard is a MChem project student who has been working with the Croft research group at the University of Wales, Bangor and the Harper group at UNSW in Australia. The two research groups are looking at the fundamental ways in which the properties of ionic liquid solutions can change reaction outcome.
They understand that the way the ions move around a reagent in solution plays an important role in dictating how fast that a reaction involving this reagent goes and helps to work out the reaction can be made to go faster and more efficiently. Edward has been looking at how the different components of an ionic liquid dictate the ability of reagents to move within the bulk solvent.
Edward carried out a systematic series of molecular dynamics simulations to model common imidazolium-based cations which had variations in their alkyl chain length. He also looked at changes in the counter anion to assess the associated change in the thermodynamic properties of the bulk liquid. The differences in the underlying chemical structures of each cation-anion combination, particularly how they interact in the ionic liquid, show up in the bulk properties of the liquid, and can strongly influence how reagents behave in solution. Densities, conductivities and electrostatic interactions were calculated and compared with empirical work, allowing the potential prediction of novel ionic liquids for use in specific applications, for example as a solvent for a particular reaction.
The molecular dynamic simulations were performed using DL_POLY2 and were run using 8-16 computing processors. The NGS UI-WMS broker was used to stage calculations, which were then run on the NGS RAL machines which host the DL_POLY software.
Edward explained that “using the NGS was a huge benefit to my research. Being able to run the simulations on a large number of processors significantly reduced the time for them to complete and I benefited substantially from the ability to run multiple jobs. This allowed me to collect a statistically relevant amount of data for my research project, the results of have already attracted interest from other research groups, and which in turn helped me to complete my project to a high standard”.
Dr Anna Croft praised the NGS, "The NGS has been an excellent resource for many of our research projects. In particular, I have been able to use it with undergraduate researchers and give them a taste of what it is like to work on large computing infrastructures - an experience that has helped some of them secure PhD funding, both here and overseas, to continue in the computational area. When we had teething problems, the support staff were always friendly, helpful and got things working. Because of this support and the flexibility in requesting computing time, the NGS is one of our first ports of call for projects requiring a larger computing resource."
PI - Dr Anna Croft
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