This is a review course for students in the SNEWM international MS program at the Ecole des Mines de Nantes that introduces the methods and techniques of computational molecular modeling and their application to the fundamental understanding of the atomic- and molecular-level origins of physical and chemical properties of materials and processes related to nuclear waste disposal applications.

The course is intended for students with relatively limited background in theoretical thermodynamics, statistical mechanics, molecular materials science, and computer programming, etc., but who still need and desire to know and understand at least some basics of molecular modeling techniques in order to better understand modern approaches and current scientific literature on computational molecular modeling of materials relevant to nuclear waste management. Over 40 research papers from the recent literature on molecular modeling of materials, aqueous solutions, and interfaces, are prepared for discussion during the course.