(506a) Molecular Modeling of Materials: A Chemical Engineer’s Perspective

Since the 1950â??s John Prausnitz has brought into Chemical Engineering key concepts and methods of physical chemistry, enabling the prediction of thermodynamic properties and phase equilibria in a wide variety of multicomponent mixtures. His work has had tremendous impact on industrial process and product design. Inspired by his contributions, molecular-based approaches for understanding and tailoring structure-property-processing relations in materials, based on the fundamental principles of quantum and statistical mechanics, have gained ground in chemical engineering research and practice. They have been greatly aided by an unprecedented growth in computer power, but also by new, efficient methods and algorithms, in whose development chemical engineers have played a pivotal role. The broad length and time scales governing structure and dynamics in real-life materials have demanded the advancement of multiscale modeling strategies, involving more than one levels of representation, to bridge atomistic constitution and interactions with macroscopic properties. This is very much in line with the synthetic, problem-oriented thinking of chemical engineers.

In this talk we will discuss examples of molecular modeling of polymeric and nanostructured materials that are relevant to the automotive and microelectronics industries: how can we push the frontiers of predictability by appropriate design of multiscale theoretical and simulation approaches and what can we learn about processing and end-use properties?