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