Modeling for separation and containment

This modeling course aims to introduce modern material modeling methods that can be used to study separative chemistry and complex media. The idea is to present the different scales of description used to describe chemistry, from molecular simulations to thermodynamic models such as those used in chemical engineering. Particular interest is shown in statistical thermodynamics, which provides a link between these scales of description.

Hourly volumes* :

CM: 12 H

TD: 8 H

The aim is to enable future master's graduates to have solid knowledge to understand the molecular mechanics involved in separation chemistry and in confinement. First of all, it is a question of studying how these theoretical methods can be considered to optimize and predict processes as well as to interpret experimental results. Then, to a lesser extent, it is a question of being able to implement a theoretical modeling approach in its complex systems.

General chemistry - thermodynamics - solution chemistry

Final exam with possible second session.

Reminders of thermodynamics and differential calculus

Derivation of functions of several variables – Thermodynamic variables – Fundamental principle of thermodynamics – Justification from Boltzmann's formula – Evolution of non-isolated systems – Thermodynamic potentials F and G and link with the entropy of the universe – Thermodynamic functions and equations of state

II The NVE Micro-Canonical Ensemble

The magic trio of thermodynamics T , P , ì - Link with entropy S – Reminders of combinatorics (factorial, arrangements and combinations, Stirling relation) – Phase space – Hamiltonian – Application to the harmonic oscillator – Discretization and Heisenberg principle – Practical classical and quantum calculations – Application to the monatomic ideal gas – Sackür-Tetrode relation – Gibbs paradox – Quantum calculations – Applications: defects in crystals, hydrogen storage, regular solutions, calorimetry

III Other thermodynamic sets

Canonical ensemble NVT – Probability distribution – Partition function – Practical calculations in the canonical ensemble – Grand canonical ensemble – Grand potential – Application to ideal gases – Energy equipartition theorem

Applications: heat capacities of solids and gases, equilibria in the atmosphere, sedimentation, regular solutions, thermodynamic phase separations, liquid/vapor equilibria, complexation in solution, adsorption on a surface (Langmuir isotherm, BET)

IV Introduction to molecular simulations

Theory – Model – Numerical experiments – Purpose of atomic simulations – Monte Carlo simulations and equilibrium properties – Classical and ab initio molecular dynamics simulations – Setup (creation of simulation boxes, interaction potentials, periodic boundary conditions) – Generation of trajectories (Verlet algorithm – thermostats and barostats) – Exploitation of simulation results (molecular structure representations, thermodynamic quantities ( T , P , E , H ), g ( r ), S ( q ), other quantities ( S , transport properties)

Application: chemistry of f elements in solution, organic phases, porous media for separation chemistry and confinement (glasses, oxides, geological media)

Administrative contact(s) :

Secretariat Master Chemistry

https://master-chimie.edu.umontpellier.fr/