CrystalGrower

Winner: 2021 Materials Chemistry Division Horizon Prize:
Stephanie L Kwolek Award

For the development of Monte Carlo software, CrystalGrower, that simulates both crystal habit and nanoscopic surface topography of any crystal structure.

Celebrate the CrystalGrower team

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A collaboration between The University of Manchester and partners in Russia, Italy, Norway and Australia is the winner of the Royal Society of Chemistry’s Materials Chemistry Division Horizon Prize after developing software that can accurately predict how crystals will grow under different experimental conditions.

The team win the Stephanie L Kwolek Award for ‘CrystalGrower’, which allows a research team to grow any crystal virtually on their laptop, with both crystal habits and nanoscopic surface topography of any crystal structure being simulated.

It is hoped that findings from the software will help experimental chemists discover more advantageous ways to grow crystals. And with crystals being all around us, from in salt, sugar and diamonds to pharmaceuticals, batteries and computer chips, the understanding and controlling of crystals means that advanced materials for specific applications can be developed.

With crystallization following basic rules that allow outcomes to be predictable, CrystalGrower has, and is having, a huge impact across multiple global industries. Often what slows down chemicals being used is the shapes of the crystals that form them, but by being able to know how best to grow crystals, it is possible to save time, money and energy, while resulting in better products.

From the UK all the way to Russia and Australia, we have an extremely hard-working team that has maintained passion for a project that we know can make a huge impact on the way chemicals are used to better multiple international industries.

The team

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Duncan Akporiaye, Research Director – Adjunct Professor NMBU, SINTEF Industry, Oslo, Norway
Zulaikha al Harthi, PhD Researcher, The University of Manchester
Michael W. Anderson, Full Professor, The University of Manchester
Bjørnar Arstad, Senior researcher, SINTEF Industry, Oslo, Norway
Martin P. Attfield, Reader, The University of Manchester
Vladislav A. Blatov, Full Professor, Samara State Technical University
Pablo Cubillas, Post-doctoral research associate, The University of Manchester
Nathan de Bruyn, PhD Researcher, The University of Manchester
Nani Farida, PhD Researcher, The University of Manchester
Julian D. Gale, Full Professor, Curtin University
James Gebbie-Rayet, Senior computational scientist, Science and Technology Facilities Council
Adam R. Hill, Post-doctoral research associate, The University of Manchester
Rachel J.S. Pooley, PhD Researcher, The University of Manchester, A*STAR Institute of Materials Research and Engineering
Davide M. Proserpio, Full Professor, Università degli Studi di Milano
Mollie Trueman, PhD Researcher, The University of Manchester

Q+A

Professor Mike Anderson, University of Manchester

Who or what inspired you to work on this project?

I’ve been working on this project for 25 years, so it’s been a long time. Originally, I was inspired by my work on crystals and in particular studying the defects and intergrowths that happen. Sometimes you want things to go wrong and sometimes you don’t, but I was intrigued by a special class of crystals which are an important catalyst used in the chemical industry. I realised that understanding how these crystals grow could help us.

What advice would you give to future chemists applying?

Recognise how varied chemists are these days. There’s the obvious kind of person who loves doing experiments in the lab but also there are those who enjoy playing with sophisticated instrumentation and computer programming. It’s all part of chemistry.

What were the biggest challenges in this project?

There were a lot of challenges but the biggest was funding. The funding in the UK is based on short term goals but this project needed to be stuck out over decades. It started as something very academic but it was industry that kept the project going over years and years.

How important is international collaboration in the chemical sciences?

It’s vital. It’s very difficult to solve a problem on your own and in this project we’ve worked with people across many skills from across the globe. We couldn’t have solved the problem on our own.

What does good research culture look like/mean to you?

In two words – cooperation and trust. You need to be able to cooperate with people and you need to be able to trust them.

Mollie Trueman, University of Manchester

What was your specific role on the project?

As part of my PhD I’ve been writing a user interface that makes it easier for someone using CrystalGrower to get going with the software.

What advice would you give to future chemists applying?

If you’re interested and passionate then just go for it. Don’t be put off by a project that seems tricky or daunting, chemistry is a place for everyone.

What were the biggest challenges in this project?

Because we have something new, getting it into a form where we can explain what we’re doing to other people is a challenge. Creating good documentation and explanation is difficult but really important.

How important is international collaboration in the chemical sciences?

We’ve had collaborations with Australia, Russia, Italy and Norway for CrystalGrower. I believe you need as big a pool as possible and to do that it’s better to collaborate internationally.

What does good research culture look like or mean to you?

Inclusivity is really important. Everyone should feel comfortable and listened to, including people from different cultures.

Dr. Adam Hill, University of Manchester

What was your specific role on the project?

My main part of the project was developing the visualisation package that allows us to look and see the results and growth simulation. We’re able to watch the crystals growing, zoom in and look at different parts. More recently, I’ve been documenting and developing tutorials that help people get to grips with the software.

What advice would you give to future chemists applying?

Learn to program as soon as you can. I didn’t know how to program when I started my PHD and wish I had. Everyone is going to have to learn how to process data at some point and programming can really help that – it’s a very transferable skill, even between sciences.

How important is international collaboration in the chemical sciences?

Collaboration is essential to ever succeed in solving something. Everyone doesn’t have to know how to solve everything on their own – it’s impossible and varied skills are needed.

What does good research culture mean to you?

It’s about constructive sharing of ideas and constructive criticism. Research has to be accessible and anyone who wants to be involved in research should be welcomed to contribute.