Most people know that you get water if you combine hydrogen and oxygen. Exactly what these atoms do when they come together is a secret world, however, impossible to observe because of their tiny size.
Yet this miniature world is where Queen's University Belfast graduate Dr Angelos Michaelides chose when working towards his doctoral thesis in chemistry. He used advanced modelling systems that provided a window on jostling atoms and how they combine and react.
Dr Michaelides was the winner of the inaugural Royal Irish Academy Prize for Young Chemists, which recognises the outstanding Irish chemistry PhD thesis as described in a 1,000-word essay. The prize is co-sponsored by The Irish Times and AGB Scientific Ltd.
In particular, Dr Michaelides wanted to understand what was happening in chemical reactions that involved catalysts. "We were trying to determine reaction pathways, exactly how the atoms and molecules move during a reaction, how a single molecule breaks apart," he explained.
"If you determine how a reaction progresses you also get the reaction barrier, the energy it costs to perform the reaction."
Knowing the reaction barrier also tells you something about the catalyst used to support the reaction. "If you look at that for different catalysts that tells you how good a catalyst is."
Enormous computer power and models that predict the movements of atoms through the rules of quantum mechanics are needed to learn where atoms are and what they do before joining to form a molecule.
Happily for Dr Michaelides, Queen's shares access to a supercomputer with Trinity College Dublin.
Size is not the only limiting factor when trying to observe the movement of atoms. Time is a serious constraint given that many reactions are completed in just a few picoseconds or trillionths of a second. "There is no experimental way to look at this," Dr Michaelides said.
The model can still "see" what is going on, however. All it needs is a starting point for the atoms which the experimenters can achieve and the model then applies the rules of quantum mechanics to fill in the steps as the reaction progresses. "They allow you to simulate a reaction," Dr Michaelides said.
He studied a variety of reactions, including one which involved the hydrogenation of CH3, which adds a fourth hydrogen atom to form methane in the presence of nickel as a catalyst.
It is an important industrial reaction, so finding the most efficient catalyst in terms of the reaction barrier is commercially important.
Dr Michaelides and colleagues delivered entirely new findings about this reaction. It makes a difference where the extra hydrogen comes from, and he was able to explain why this is so. "If the hydrogen comes from underneath the surface it was much more reactive, the [reaction] barrier was much lower," he explained.
This means that the reaction will be much more efficient if the nickel catalyst is first bombarded with hydrogen, embedding atoms below the surface and making the hydrogen more reactive.
Dr Michaelides, who is originally from Carndonagh, Co Donegal, now works for Galen Pharmaceuticals Ltd in Larne, Co Antrim.