Thermostatics and Molecular Modeling
Written exam
This module aims to train the engineering student in the main molecular modelling methods.
The main concepts covered are: classical methods (mechanical and molecular dynamics) for the description of matter (from molecule to biosystems) as well as their coupling with ab-initio or semi-empirical quantum methods, the description of the chemical environment with particular attention to solvating methods, and the exploration of surfaces of potential energy.
The training is based on alternating course and TD sessions. During the TDs, using calculation software, students can apply the illustrated methods in class to predict the solvation and reactivity of simple organic systems.
The student must be able to:
– know the basics of molecular mechanics and molecular dynamics
– choose the most suitable method to model the environment (solvent)
– know how to describe chemical reactivity
Teaching language: FR
Documents:
handouts