Prof. Walter Kob, Professor of Physics at Montpellier University in France, spoke last November before 50 participants in the international SCHOTT expert panel on ”Computer Simulation of Material Structures and Properties.” Photo: SCHOTT/A. Sell
”Computer simulation will soon become standard”
Prof. Walter Kob, the winner of the 2007 Otto Schott Research Award and an expert in the area of computer simulation for use in material sciences, on the current status and prospects of this future-oriented topic.
solutions: Professor Kob, where are computer simulations being used successfully today?
Kob: Mainly in the chemical and pharmaceutical industries. These industries started using it over 20 years ago. Simulations have been used there first on the atomic level to learn more about the properties of molecules. They have also been applied to improve metal or polymeric materials for quite some time now. But in the last ten years the glass industry has made increasingly use of this approach.
solutions: How advanced is simulation of glass compared to other materials?
Kob: It is gaining ground fast. However metals have an ordered crystalline structure and can therefore be simulated relatively easily. Also the questions that arise concerning plastics are usually simpler because we understand the local structure of polymers. However, with an amorphous material such as glass, the structure and its changes can be relatively difficult to predict if, for example, even only one of the elements of the formula is exchanged. For this reason, atomistic simulation is more difficult in this case, but also particularly valuable.
solutions: When will it be possible to use modeling to design materials and their properties on the drawing board?
Kob: This is already being done to optimize products in the pharmaceutical and chemicals industries. I am also convinced that in the near future an idea will be tested first by performing computer simulation instead of laboratory trials. The material will not be manufactured in the laboratory until after we have seen that the results are promising. This is already being done and will become standard practice in the glass industry in five to ten years – at least in large companies that have sufficient research resources, like SCHOTT. <
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