Professor Doros Theodorou, winner of DSM Materials Sciences Lifetime Achievement Award 2018, gave the Brightlands Science Lecture “Molecular Modelling of Materials: Promises, Challenges, and Impact”.
Doros Theodorou, Professor in the School of Chemical Engineering at National Technical University of Athens, started with the definition of molecular modeling: In the broadest sense, molecular modeling and simulation can be defined as the use of computational methods to describe the behavior of matter at the atomistic or molecular level. There is a clear distinction between this and the familiar continuum-based modeling, in which atomic-level phenomena are neglected.
Methods for discovery
On the one hand, these methods can be used to predict new phenomena that have not been observed or to find explanations for known phenomena that are not yet understood. On the other hand, molecular modeling can be used for accurate property predictions with little or no input from experiments.
Molecular modeling can be applied on four distinct levels: for quantum mechanical calculations, atomistic simulations, mesoscopic simulations, and macroscopic calculations.
Molecular modeling can give insights in the structure and properties of materials. An example is insight in the O2 diffusivity of polymers that can (or cannot) be used for bottles for carbonated liquids.
Promises, challenges and impact
According to Prof. Theodorou, predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Valuable contributions are possible today by combining existing modeling methodologies in an intelligent fashion, provided modeling and experiment work hand in hand.
Molecular modeling can help the industry saving cost and time by avoiding ‘trial & error’ type of experimentation. And to avoid unnecessary handling of expensive or dangerous materials. All in all, molecular modeling can speed up time to market.
Today, high-throughput computing, materials information systems, and high-performance computing – all applications of “big data” – already act as multipliers of impact on product development. Still, more research in this field is required. Prof. Theodorou cited the poet Kavafy: “As you set out for Ithaca hope the voyage is a long one, full of adventure, full of discovery”.
In his Kickstarter Lecture “Molecular modelling of Polymer Flow”, Lawrence Hawke, postdoctoral researcher at Aachen-Maastricht Institute for Biobased Materials, gave enough information to conclude that the professor has at least one motivated travel companion.
