Understanding computational chemistry via football

Author:Roberto Macchieraldo

Dear readers,

As promised, here I am, keeping you up to date on my work, my life, let’s say myself.
In this post, I would like to get you more acquainted to what computational research work is. Don´t worry! I won’t bore you: computational chemistry is fascinating and easy to understand!
I am a computational chemist and I work at the Mulliken Center for Theoretical Chemistry in Bonn, under the supervision of Prof. Barbara Kirchner. My research topic is the study of mixtures, especially the ones suitable for the selective extraction of economically-important metals derived from industrial waste. My work is to simulate those systems by computational means. It is something close to what is an established routine in pharmaceutical companies, whom direct the research work to the most promising drug molecules by a first fast computational screening. Indeed, many methods are available for this aim, from classical molecular dynamics to quantum mechanics theories. I won’t explain you the differences between them but what is important to understand is that there is no such thing as a perfect method: every method has its own benefits and drawbacks.
Now, you may wonder why should I use a ‘fancy’ computational method to study things that are already well studied experimentally. This an appropriate question, which I will try to explain hereafter with an example.
Imagine yourself being an experimental scientist. You don´t know anything about the European football (or soccer) but your research aim is to understand how soccer works, rules and everything else, but you can only study it by watching it on TV. You may measure the field length, but then you would soon realize that your TV is different from your best friend’s one, so you will have to take it into account in your analysis. Once you sorted it out, you would probably try to understand the fundamentals of the game. My guess it that you would figure out quite rapidly that everyone can kick a ball. Also, you may realize that there are two guys on opposite sides of the field who can take the ball with their hands, etc. But it might take you some more time to understand how OFFSIDE works! (Despite several explanations, my girlfriend still does not understand it…)
Now go back to the various computational methods you could use in order to gain some insight in what is going on. That’s what my scientific research is about! Imagine if you could buy a ticket for the match and have your own seat, what you would see would be very different from what is screened on the TV. And what if you could stand into the locker room during the interval? You could understand a lot more! Well, that´s my work, looking at the game by using different perspectives, trying to understand as much as possible and applying different methods. In our scientific jargon, we’d say, ‘to have an insight at a molecular level’.

So, what am I really doing?
I study the interaction between the molecules of several mixtures in order to understand how I may tune the concentration of the molecules in the phases of an extraction process via a computational modelling of the systems :).

Now, it is done! I hope it was not too painful?!

See you for my next post!


About The Author

My name is Roberto Macchieraldo and I am ESR 9. I am Italian and I was born in Biella, a small town close to Turin, in the north of Italy. Although right now I am a researcher (or I pretend to be at least), in my life I had several experiences, in Italy and abroad as well. I had the opportunity to work for GSK, a pharmaceutical company, in the field of the Quality Assurance. And here I am now, working in Germany as a researcher, seeking my PhD, which is onto the “miscibility of solvent systems that are relevant for metal extraction by theoretical methods”.

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