Customised carbon surfaces can be used in areas such as medical science and water purification.
Researchers at Aalto University and Cambridge University have made a significant breakthrough in computational science by combining atomic-level modelling and machine learning. For the first time, the method has been used to realistically model how an amorphous material is formed at the atomic level: that is, a material that does not have a regular crystalline structure. The approach is expected to have impact on the research of many other materials.
'The secret of our success is machine learning, through which we can model the behaviour of thousands of atoms over long periods of time. In this way, we have obtained a more accurate model', explains Postdoctoral Researcher Miguel Caro.
The team's simulations reveal that diamond-like carbon film is formed at the atomic level in a different way than was thought. The prevailing understanding over the last 30 years of the formation mechanism for amorphous carbon film has been based on assumptions and indirect experimental results. Neither a good nor even an adequate atomic-level model has been available up to now. The new method has now overturned the earlier qualitative models and provided a precise atomic-level picture of the formation mechanism.
'Earlier, amorphous carbon films were thought to form when atoms are packed together in a small area. We have demonstrated that mechanical shock waves can cause the formation of diamond-like atoms further away from the point at which the impacting atoms hit the target, reports Caro, who performed the simulations on CSC (IT Center for science) supercomputers, modelling the deposition of tens of thousands of atoms.
Results open up significant new avenues for research
There are countless different uses for amorphous carbon. It is used as a coating in many mechanical applications, such as car motors, for example. In addition, the material can also be used for medical purposes and in various energy-related, biological and environmental applications.
'For us, the most important application is biosensors. We have used very thin amorphous carbon coatings for identifying different biomolecules. In these applications, it is especially important to know the films' electrical, chemical and electrochemical properties and to be able to customise the material for a particular application', explains Professor Tomi Laurila.
Dr Volker Deringer, a Leverhulme Early Career Fellow, is particularly excited about using these methods for amorphous materials.
'Teaming up has been a great success', conclude Deringer and Caro, who are continuing the collaboration between their institutions through ongoing visits. The team expect that their approach will help many others in experimental materials research, because it can give information about materials with a level of precision close to that of quantum mechanical methods, but simultaneously can make use of thousands of atoms and long simulation times. Both of these are extremely important for a realistic picture of the processes in experiments.
'I'm especially excited about the kinds of opportunities this method offers for further research. This atomic-level model produces verifiably correct results that correspond exceptionally well to the experimental results, revealing also for the first time the atomic-level phenomena behind the results. Using the model, we can, for example, predict what kind of carbon surface would be best for measuring neurotransmitters dopamine and serotonin', says Laurila.
The research has been published in Physical Review Letters:
Miguel A. Caro, Volker L. Deringer, Jari Koskinen, Tomi Laurila, and Gábor Csányi
Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon
Phys. Rev. Lett. 120, 166101 (2018)
Dr Volker Deringer
Leverhulme Early Career Fellow
University of Cambridge
+44 7494 989967
Miguel Caro | EurekAlert!
New materials: Growing polymer pelts
19.11.2018 | Karlsruher Institut für Technologie (KIT)
Why geckos can stick to walls
19.11.2018 | Jacobs University Bremen gGmbH
Max Planck researchers revel the nano-structure of molecular trains and the reason for smooth transport in cellular antennas.
Moving around, sensing the extracellular environment, and signaling to other cells are important for a cell to function properly. Responsible for those tasks...
Researchers at the University of New Hampshire have captured a difficult-to-view singular event involving "magnetic reconnection"--the process by which sparse particles and energy around Earth collide producing a quick but mighty explosion--in the Earth's magnetotail, the magnetic environment that trails behind the planet.
Magnetic reconnection has remained a bit of a mystery to scientists. They know it exists and have documented the effects that the energy explosions can...
Biochips have been developed at TU Wien (Vienna), on which tissue can be produced and examined. This allows supplying the tissue with different substances in a very controlled way.
Cultivating human cells in the Petri dish is not a big challenge today. Producing artificial tissue, however, permeated by fine blood vessels, is a much more...
Faster and secure data communication: This is the goal of a new joint project involving physicists from the University of Würzburg. The German Federal Ministry of Education and Research funds the project with 14.8 million euro.
In our digital world data security and secure communication are becoming more and more important. Quantum communication is a promising approach to achieve...
On Saturday, 10 November 2018, the research icebreaker Polarstern will leave its homeport of Bremerhaven, bound for Cape Town, South Africa.
19.11.2018 | Event News
09.11.2018 | Event News
06.11.2018 | Event News
21.11.2018 | Power and Electrical Engineering
20.11.2018 | Life Sciences
20.11.2018 | Life Sciences