The goal of the course is to teach students how to perform electronic structure and molecular dynamics simulations, as well as to give some overview of the associated theoretical background. The final aim is to teach how to use these modern tools to determine properties, such as thermochemical and transport parameters, that are of interest for process engineering.  

Lectures will allow the students to:

• Familiarize with the theory underlying electronic structure calculations;
• Learn how to use electronic structure calculations to determine thermodynamic and kinetic data of interest for process engineering;
• Learn how to determine molecular structures and kinetic parameters using state of the art simulation software;

The practicals will allow students to:

• Use modern electronic structure, kinetic, and molecular dynamics software and interpret simulation results
• Properly set up, execute and analyze molecular simulations

The software used in the practicals will be installed on the students own computers, and thus will be available also after the end of the class 

• Thermodynamics:

electronic structure of atoms and molecules; the molecular bond; Slater determinant; basis sets; molecular orbitals; the Hartree-Fock approximation; post Hartree-Fock models for estimation of electron correlation energy; Density Functional Theory; Multi Reference methods; determination of the molecular structure of molecules; harmonic oscillator (HO) approximation; beyond the HO approximation; estimation of thermodynamic parameters (entropy, enthalpy, Cp); models for solvation of molecules; estimation of the free energy of solvation.

• Kinetics:

determination of transition states using electronic structure calculations; estimation of rate constants for gas phase reactions; estimation of rate constants for reactions in solution; estimation of rate constants for reactions on surfaces; microcanonical transition state theory; master equation and pressure dependence of rate constants; reactions on multiwell potential energy surfaces; determination of phenomenological rate constants.

• Transport:

Force Fields; Molecular Dynamics simulations; barostats and thermostats; estimation of transport parameters of molecules in solution.

Practicals will be given in parallel to the course. The objective of practicals is to familiarize the students with the codes currently available to perform electronic structure calculations, estimation of rate constants, and molecular dynamic simulations.

No specific requirements.

The exam will consist in a set of computer simulations followed by a discussion, that the student will have to perform to prove that he is able to use the concepts explained during the lectures and practicals. The simulations will concern the determination of properties of interest of molecules, such as minimum energy structures of molecules, formation enthalpies and heat capacities, rate constants as a function of temperature and pressure, diffusion coefficients. The student will be able to perform such calculations either on his own computer or on workstations that will be made available for this purpose.