Relating Microscopic and Macroscopic Properties by Computer Simulation
Degrees of freedom for the description of molecular systems. Intermolecular forces (electrostatic, induction, dispersion, specific interactions). Equilibrium ensembles: the canonical ensemble. Canonical partition function, connection with macroscopic Thermodynamics. Applications for a monatomic ideal gas. Fluctuations, thermodynamic limit. Exchange of work and heat from a molecular perspective. Calculation of ideal gas heat capacities: translational, rotational, vibrational contributions. Semiclassical partition function. Theorem of equipartition of energy. Thermodynamic properties of real fluids. Second virial coefficient and its relationship to the interaction potential between pairs of molecules. Molecular theory of corresponding states. Virial theorem for calculating the pressure (stress). Widom theorem for the calculation of chemical potential. Quantitative description of structure in materials. Pair distribution functions and their relation to diffraction experiments. Calculating thermodynamic properties from pair distribution functions. Introduction to molecular simulations. Molecular models, force fields. Periodic boundary conditions. Principles of Monte Carlo methods. Monte Carlo integration. Importance sampling. Elements of Markov chains. The Metropolis Algorithm. Principles of the molecular dynamics method. Integrating dynamical equations with the Verlet algorithm. Analyzing the results of molecular simulations.

Semester : 2nd

Course ID : 5218

Web Page :

Teachers : Th. Theodorou, G. Papadopoulos