Physical Chemistry & Numerical Approaches

This module enables students to deepen their knowledge and skills in "Physical Chemistry" through a fundamental approach associated with the notion of modeling on the atomic and molecular scales. A significant part of the course will focus on numerical simulation of the fundamental equations of statistical thermodynamics and molecular dynamics.
This module will be useful for students wishing to become engineers in Research and Development, and who are particularly interested in developing tools for modeling and simulating the physico-chemical properties of matter.
At the end of this course, students should:
- Be able to describe and calculate the state functions and macroscopic quantities of thermodynamics (enthalpy, entropy, heat capacities, etc.) on the basis of a microphysical analysis.
- Be able to describe the dynamic properties of a molecular system (temporal evolution of a chemical system, establishment of a state of equilibrium, structural properties, diffusion coefficients, etc.) on the basis of the definition of fields of action. ) based on the definition of force fields or potentials for intra- and intermolecular interactions.
- Develop a numerical simulation code to calculate the physical properties (static and dynamic properties) of a molecular system.
- Apply a modeling and scientific computing approach using programming.

First-year courses in Thermodynamics, Quantum Chemistry, Programming and Numerical Analysis.

Part I: Statistical Thermodynamics: 22.66 H 17 CM + TD slots (Fréderic Nallet)

General / Introduction to Statistical Thermodynamics
Canonical and related distributions
Indistinguishability (fermions, bosons, classical limit)
Non-interacting systems (statistical distributions, perfect gas, fermi gas, black body)

Part II: Molecular Dynamics: 13.33 H 10 CM + TD slots (Cédric Crespos)

General information on molecular dynamics (MD) and numerical simulations
Force fields and molecular potentials
sampling and initial conditions
Implementation of a MD-type algorithm
Properties derived from MD: energy, distribution functions, diffusion coefficients, spectra...

Part III: Modeling and numerical simulations: 12 H CM + TD machines (Jean Toutain)
Development of "Molecular Dynamics"-type numerical tools for calculating physico-chemical properties.

References

COULON and S. MOREAU, " Physique Statistique et Thermodynamique " (Dunod)
REIF, " Physique Statistique - Cours de l'Université de Berkeley " (Armand Colin)
COHEN-TANNOUDJI, " Mecanique Quantique - Tomes 1et2 " (CNRS Editions)
W. ATKINS and R.S. FRIEDMAN "Molecular Quantum Mechanics" (Oxford University Press)

I.N. LEVINE, "Quantum Chemistry" (Prentice Hall