Applications for the class of 2020-2022 are still open for self-financed students. Apply here

Deadline : June 15th, 2020 (midnight, Paris time).  Applications for scholarships are closed. 


Covid-19 updates: during the Covid-19 pandemic, the SERP+ master is taking measures to ensure that learning can continue with new teaching and assessment methods.

Master SERP+ Programme

Selected in silico and in vitro methods in thermodynamics and soft matter


Content

Thermodynamics (It is needed for compensation of the students’ knowledge levels in physical chemistry). Real gases, van der Waals equation, virial equation of state, compression factor, Boyle temperature. Internal energy, expansion work and the reversible expansion, enthalpy, heat capacity at constant volume and at constant pressure, state function, exact differential, entropy, Clausius inequality, the Helmholtz and Gibbs energies, signposts of spontaneous changes, the criterion of equilibrium, partial molar quantities, the chemical potential, activity and the activity coefficient, the activity coefficient of an electrolyte, Debye-Hückel limiting law, extended Debye-Hückel law, electric double layer.

Statistical thermodynamics

Intermolecular interactions: potential and forces, virial function, Boltzmann distribution, averages, partition function, configuration integral, fluctuation in energy, radial distribution function, ensembles (canonical, grand canonical, isobaric-isothermal).

Computer simulation techniques

Monte Carlo in different statistical ensembles (creation of a new configuration, periodic boundary condition, minimum image convention), Molecular dynamics, Gibbs ensemble, the Widom’s technique.

Computer classes

  • Compression factor
  • Internal pressure
  • Heat capacity at a constant volume
  • Mass density and isothermal compressibility
  • Phase equilibrium
  • Structure of fluids – radial distribution function
  • The activity coefficient of an electrolyte
  • Diffusion coefficient
  • Mini-project: Ion adsorption at the electrode – electrolyte interface

Aims

After the course, students will be familiar with the Monte Carlo and Molecular Dynamics simulation techniques in different statistical ensembles. The Soft Matter part of the course aims to provide the physical chemistry background necessary for explanation of phenomena and processes taking place in the nanoscale

  1. in colloids, micellar systems, polymer solutions
  2. at interfaces, and the achievement of skills of the computer modelling and experimental studies of processes in nanoscales and at interfaces.

 

Recommended Books

  • M. P. Allen, and T.J. Tildsley, Computer Simulation of Liquids, Clarendon Press, Oxford 1994
  • D. Frenkel, and B. Smit, Understanding Molecular Simulations, Academic Press, San Diego, 1996
  • P.W. Atkins, Physical Chemistry, Oxford University Press, Oxford 1998 or later

Teaching Staff

Prof. Stanisław Lamperski

Hours

Lecture: 15 h
Practical courses: 30 h