- Docente: Eleonora Ricci
- Credits: 3
- Language: English
- Teaching Mode: Traditional lectures
- Campus: Bologna
- Corso: Second cycle degree programme (LM) in Chemical and Process Engineering (cod. 8896)
Learning outcomes
At the end of the course the student has skills on the molecular foundations of thermodynamics and on statistical mechanics laws.
Course contents
Prerequisites:Thermodynamics of Chemical Engineering, Materials Science
The course is held in the computer lab and the students will have access to a commercial software with a graphical interface that allows to set and run the LAMMPS MD Engine simulations, and to analyze and post process the results.
No specific pre-requisites are needed
Introduction to statistical mechanics. Ensembles and Averages.
Introduction to Molecular Dynamics (MD) simulation: idea, initialization, force fields.
Integrating the equations of motion: algorithms.
How to build a molecule, and a simulation box with a realistic initial configuration. How to analyze the results and plot the data.
Examples of application:
Evaluation of radial distribution function and thermodynamic properties of water
The solubility parameter and density of polymers
The calculation of diffusivity with MD and mean square displacement
The calculation of the elastic modulus of polymers and metals
Coarse graining methods for complex molecules
MonteCarlo simulation of Phase Equilibria: use of Towhee tool to predict the boiling point of a pure fluid
Elaboration of a final project.
Readings/Bibliography
Notes available on IOL
Understanding Molecular
Simulation, D. Frenkel, B. Smit.
Computer Simulation of Liquids, Allen, Tildesley.
Theory of Simple liquids, Hansen, Mc Donald.
Teaching methods
Lectures and practice in the computational lab.
Material available on IOL.
For online learning access use the software TEAMS
Assessment methods
Elaboration of a final project by the student.
Teaching tools
Computational laboratory. Video tutorials
Office hours
See the website of Eleonora Ricci
SDGs
This teaching activity contributes to the achievement of the Sustainable Development Goals of the UN 2030 Agenda.