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Master SERP+ Programme

Molecular simulations in physical chemistry


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

The aim of the course is to show students that the molecular simulation techniques provide the physico-chemical information. After the course students will know the Monte Carlo and Molecular Dynamics techniques in different statistical ensembles. They will be able to carry out the molecular computer simulations, analyse, present and discuss the results.

 

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