Atomistic Modeling of Glass Structure & Glass Properties Fall Semester 2013

This course provides a comprehensive introduction into atomistic modeling of glass structure and properties by concentrating on basic phenomenological models and numerical atomic-scale simulations. Students will gain experience needed to tackle modern challenges in glass science through theoretical modeling and computer-guided investigations of glass properties under ordinary or extreme conditions. The general framework of the art of molecular simulations, from statistical mechanics to linear response theory and their use in molecular dynamics (MD) will be described. Although structural properties will occupy much of our attention –nothing can be stated about glass without knowledge of structure- the course will also concentrate on other important aspects of glass such as mechanical or dynamic properties with an exhaustive number of examples or applications. Limitations of classical MD and alternative methods of glass modeling will be discussed, and perspectives from the electronic modeling (with their own limitations) of glass will be presented.