A MATERIAL WORLD

Advanced materials are needed in almost all aspects of our lives. Healthcare, energy generation, data storage, pollution control – they all require advanced materials. The current ‘trial and error’ method of discovering new materials is on the road to being revolutionised thanks to Southampton research.

The process of discovering new materials can take years. It’s laborious, time-consuming and potentially limited by scientists’ existing knowledge and expectations. Plus it’s often a case of trial and error.

The ADAM project is stepping in to disrupt that. The €10 million research project is on its way to automating materials discovery, combining pioneering computational methods with automation and robotics to overcome many barriers to fast and uninhibited breakthroughs.

Graeme Day, Professor of Chemical Modelling, is leading the ADAM (Autonomous Discovery of Advanced Materials) project, which kicked off in 2020 and is funded for six years. He’s working alongside Professor Andy Cooper from the University of Liverpool and Professor Kerstin Thurow from the University of Rostock in Germany.

The first members of the project team, which will reach 20 researchers at the three institutions, have been recruited over the first few months of the project. Computational chemistry modelling and machine learning expertise at Southampton will be combined with expertise in the synthesis and characterisation of new materials at Liverpool and robotic and automation expertise at Rostock.

Summarising the project aims, Graeme said: “The idea is to automate as much of the materials discovery process as we can, freeing up more of the researcher’s time for coming up with new ideas, which can be handed over to the computational-robot system to explore. At Southampton we are developing computational methods that can propose molecules that look promising and predicting how they come together in the solid state. We’re working on the methodology to make things more general so they work on more types of molecules and will be able to find all kinds of new molecules that we might not have expected.

“Our partners in Liverpool and Rostock are looking at some of the initial challenges for how they are going to handle materials. Robots have been used quite a bit with liquids, but handling solids comes with different challenges.”

Initial experiments to pass information from the computational models to the robots in the lab are due to get underway this summer.

Automating the process

Using robots instead of scientists in the labs will bring many advantages.

The robotics experts on the project are developing the computational brain that will control the robots. The computational modelling will provide the data that will guide their decisions.

“A robot can do a lot of experiments for us, but it needs to be told what to do,” said Graeme. “Our expertise is in predicting what the properties of molecules will be, and the properties of the material those molecules will make. Once we discover promising candidates on the computer, we can create the instructions for robots to prioritise its experiments.”

Speeding up the materials discovery process is one huge step forward that ADAM is promising to make.

“By automating the process of discovering new materials, we will be able to do things much faster,” said Graeme. “A robot can work through the day and night, repeating the same experiments over and over on different molecules, or performing a series of experiments to create a material and characterise its properties. In terms of numbers of experiments, it can achieve in a matter of weeks what a student could achieve through an entire PhD.

“We’re also looking at speeding up the computational side of things, so that we can ask the computers to investigate different types of molecules without having people set up each calculation manually.”

As well as saving time – potentially years – there is also the possibility the robots will discover materials that humans would not, or could not.

Graeme explained: “The prospect of finding things that maybe we would not have found as scientists is probably the most exciting part. Thinking as a chemist, we develop a good intuition about how to build a molecule that would give us the properties we want. We then make the molecule and test its properties. We want to look at a different way of doing things, where we feed ideas into a computer and let the system explore more widely.

“The computer programs and robots won’t have the same constraints that we might have as scientists in terms of thinking or biases – consciously or subconsciously. They will be open to finding things that are completely new, and materials that could have properties that we might never have discovered.”

The bigger picture

The hope is that the results of the ADAM project will ultimately enable research in many areas of materials discovery.

Part of the work will look at separating molecules in porous materials, which can be very energy-intensive. The team will also look for new materials for splitting water into hydrogen and oxygen, as a source of hydrogen as a clean fuel.

“A lot of the work we’re looking at has potential environmental impacts, such as gas storage and hydrogen production,” said Graeme. “They are very relevant applications right now. Twenty years ago, we thought that predicting how molecules crystallise using computational methodology couldn’t be done. Now, it can and that is the key idea underpinning ADAM. I’m really excited about the impossible being made possible by this project.”

ADAM is funded by a €10 million Synergy Grant from the European Research Council, with €3.5 million coming to Southampton.