Technology 274 days ago

Digitally Modelled Knowledge

Quantum mechanics make lab experiments superfluous – but who is looking after Schrödinger’s cat?

Schrödinger’s cat
Schrödinger’s cat

Since Max Planck first proposed quantum theory in the 1900s, physicists have been stressing the bizarre nature of the quantum world. For instance, elementary particles and atoms can move in several directions at once or turn left and right simultaneously. Is all this theory?

We have to understand that it wasn't until quantum mechanics - next to the theory of relativity, the second cornerstone of modern physics - that everyday things such as the chemical or physical properties of different materials could be explained at an atomic level, including electrical conductivity.

From left to right: W. Nernst, A. Einstein, M. Planck, R.A. Millikan and M.T.F. in Berlin on 11 November 1931 (Source: Wikipedia)
From left to right: W. Nernst, A. Einstein, M. Planck, R.A. Millikan and M.T.F. in Berlin on 11 November 1931 (Source: Wikipedia)

Naturally, the theory was not without its critics. Schrödinger's cat describes a thought experiment by Edwin Schrödinger from 1935, which uses the paradox of a cat that is both "dead" and "alive" to theoretically expound the problems of superpositions as explained by quantum mechanics. (>)

But quantum mechanics is not just theoretical. Despite many fascinating and interesting theoretical discourses, quantum mechanics delivers practical approaches of crucial importance in the research and development of e.g. nanoFlowcell and the bi-ION electrolyte liquid.

Today's researchers and materials scientists are ambitious - they want to develop the characteristics of diverse materials in a more precise manner, aimed at the respective requirements. For that they need to gaining a better understanding of these materials.

The classic way of examining materials is experimentation - complete with test tubes, Erlenmeyer flasks and Bunsen burners. In the meantime, however, quantum mechanical computer simulations are paving the way to further opportunities, as virtual experiments are simpler, more precise and less expensive to conduct.

Chemistry lab (Tim Reckmann, 2014)
Chemistry lab (Tim Reckmann, 2014)

Around 1967, computer scientist J.C.R. Licklider described the emergence of computer-aided simulations as the most important event for science and technology since the invention of writing. (>)

That may sound excessive, but models and simulations have become almost as important in modern chemistry and physics as they are in economics. Researchers write computer programmes in order to simulate things like the movement of electrons. These models are applied to processes that are almost impossible to trace directly. For example, the process of rusting becomes visible after just a few minutes and sometimes takes years to have a destructive effect. But it is based on the movement of electrons that takes place in a matter of picoseconds.

Millions of different, complicated, chemical compounds occur in nature, including fleeting processes that we may possible never discover because the organisms they create die off or because we don't have sufficient means to observe the underlying processes.

Digital modelling of charge distribution in molecules (Source: nanoFlowcell)
Digital modelling of charge distribution in molecules (Source: nanoFlowcell)

In DigiLab, part of nanoFlowcell Holdings Ltd, research work is carried out to overcome those issues. Computer-aided simulations are used to better understand chemical and physical processes and to artificially produce new chemical bonds with the computer-aided modelling of molecules.

The realistic modelling of molecules for the likes for electrolytes is, however, highly complex and calls for a variety of theoretical and numerical modelling techniques. Important chemical and physical processes that define material properties take place on the quantum level, but also on larger scales of space and time - from fractions of a second to hundreds of years. Many of these processes are difficult to grasp on a mathematical level. Since the end of the 90s, the founders of nanoFlowcell Holdings Ltd have been working on methods of computer-aided simulation and modelling to enable them to examine many of these processes in sub-processes and to gain a better understanding of the fundamental material properties. They developed integrated hard and software for multi-scale modelling of flow cells, which has been perfected in DigiLab over the course of ten years. The challenge for the researchers is the correct interpretation of the raw data derived from the numerical simulations. These digital test data have to be processed in a way that they become comprehendible to researchers. Evaluation is the most critical element of simulation, as this goes on to influence the quality of the simulation software in the next development step.

DigiLab researchers are able to use complex simulation programmes like multi-scale modelling to examine in greater detail things like the structure and stability of different electrolyte materials. They can model electrochemical and transport processes and use computer-aided simulation techniques to produce molecules with improved functional properties.

The multi-scale modelling of flow cells based on quantum-mechanical principles and their digital prototyping are at the heart of DigiLab - for nanoFlowcell Holdings Ltd, this is the most effective way to structure modern R&D.

The virtual development and simulation of the nanoFlowcell and the bi-ION electrolyte are precise, fast and deliver the company a major competitive advantage. Sometimes, all it takes is one single real-life experiment to validate the computer-aided results, leading to a significant reduction in the cost of lab experiments. Modern R&D facilities such as DigiLab don't need hundreds of scientists and researchers tied up with countless, often redundant lab experiments, because digitalisation enables lean structures. In small, specialised R&D facilities, R&D processes can also be carried out faster and more flexibly than in large research institutes. With the digitalisation of R&D processes, size becomes secondary and is substituted by capable software and computing power.

QUANTiNO (Source: nanoFlowcell)
QUANTiNO (Source: nanoFlowcell)

The Chief Technology Officer of nanoFlowcell Holdings Ltd, Nunzio La Vecchia explains: "The key to efficient product development is digitalisation throughout all R&D processes, and this is exactly what we have implemented with the nanoFlowcell. From conception, through development, modelling and simulation to manufacturing, the nanoFlowcell was created first on computer. We were able to simulate its function and then make structural modifications and optimisations to the digital prototypes before building anything physical. The methods we have developed of computer-aided simulation and modelling as well as digital prototype development don't just save us research and development costs; our DigiLab also gives us the means to make innovation cycles considerably shorter - such as the adaptation of the nanoFlowcell to a diverse array of applications."

With the development of the nanoFlowcell and the bi-ION electrolyte, nanoFlowcell Holdings Ltd is working on the solution to technical conflicts of interest in electrochemical energy storage and conversion - performance, durability, comfort, safety and costs. nanoFlowcell technology represents a new generation of electrochemical energy converters that can be used in a non-conflicting, sustainable and environmentally compatible manner, in both stationary energy supply and electric mobility.

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