Coarse-grained molecular dynamics of molecular machines and deep eutectic solvents

My PhD thesis focuses on applying chemical computer simulations to two topics: Molecular machines and deep eutectic solvents. Molecular machines are extremely small, human-made molecules capable of performing simple tasks on command. Deep eutectic solvents, on the other hand, are a promising new category of solvents which can be tailored for specific needs, and can be made out of environmentally friendly components.

The study of molecular machines happens at the cutting edge of chemical nanosciences; practical applications of these machines are likely decades away, but the work done now contributes to a better understanding of their basic nature, hopefully paving a way towards their application in exciting topics such as nanomedicine.

The study of deep eutectic solvents has more immediate applications, as some of them are already entered 'exploratory' phase of industrial use. The aim of the work in this thesis is to utilize new methods in studying how these solvents can be used, and how they can be tailored for greater efficiency whilst retaining the environmental benefits.