Hi my name is Inigo Iribarren and I am taking part in #GlobalScienceShow

Today I will be talking about computational chemistry works and what do we do in our daily life at work. Follow along with the whole show and check out @marinamanganaro who is up next.

#Pint20 #GlaSciFest

I was born in Pamplona, Spain, 26 years ago and I studied Chemistry in Madrid.

Right now I am starting the second year of my PhD at Trinity College Dublin @TCD_Chemistry within @Trujillo_Group and I am here today to talk about Computational and Theoretical Chemistry #compchem.

To describe my work daily life I have decided to use pixel art designed by myself...Because research life is not only science, I have fun making pixel art... about science...

BTW I started doing pixel art because of @SizeMattersBaby, so go and check her youtube channel.

When we think about Chemistry we always picture chemists as crazy people wearing coats, goggles playing around in a laboratory full of erlenmeyers, funnels, bunsen burners and even explosives.

And it is fair enough, historically that is how all the chemists were.

BUT NOW...

Now thankfully things are different.

Now we have computers.

Now we can be chemists but not being in a laboratory.

This is how chemistry looks like to me:
- Formulas
- Calculations
- Energies
- Equations
- Simulations

and, of course...

lots of fun.

Everything started with a cat.

A cat that was dead and alive at the same time.

A cat whose father's name may sound familiar to you.

Schrodinger's cat.

Even though this is not entirely true and there are many other important formulas and renowed researchers contributed at the very beginning of this amazing science, Schrondiger's equation is crucial for everything when we talk about Computational Chemistry.

When we combine all those equations with the power of our computers we can do amazing things like the one I will show you below.

Take some popcorn and enjoy this thread.

The project I present today is foused on hydrogen storage.

We can model how the hydrogen molecule can interact with a metallic surface and how it can be storaged inside the material.

Before we can even think about creating hydrogen-based batteries we have to study every step involved in the process.

And the fastest, safest and cheapest way to study different options is by means of computational methods #compchem.

There are several ways to store hydrogen inside one material.

In this case, we want the hydrogen to react with the metal and create a new material in order to store the hydrogen atoms individually.

So there will be one (or several) reactions involved that we need to model.

Our job is to identify and characterise every step in the process. The starting reactants, the product/sub-products of each step and the corresponding transition states between the each step.

This study gives us a first idea of how this process will be.

But that simulation alone, even though it is beautiful, gives us no relevant information.

We need to know how much energy those steps need to occur, how stable are the products and whether the reaction is going to go forward or not.

So it is my pleasure to introduce you 'THE ENERGY PROFILE OF A REACTION'. One of our closest friends when talking about reactions.

It is obtained computing the energy of every product/transition state and then plotting them following the reaction steps.

It is very important because it gives us an idea of how easy the reaction is going to happen, which is the most stable product and it can also be the starting point to run other simulations and study how fast this reaction is going to occur.

In this particular case, we would need to give the reaction some energy to break the hydrogen molecules and storage them.

That would be charging the battery.

An then the inverse process would liberate that energy free so we can use it for anything else.

But that is a story for another day.

I am running out of time and there are many other researchers coming to talk about their amazing own topics.

So thank you very much for being here and the @GlobalSciShow organizers for this opportunity.

Now you should go to @marinamanganaro 's profile who is the next one talking about science today.

#GlobalScienceShow #Pint20 #GlaSciFest