- Docente: Maria Grazia De Angelis
- Crediti formativi: 3
- Lingua di insegnamento: Inglese
- Modalità didattica: Convenzionale - Lezioni in presenza
- Campus: Bologna
- Corso: Laurea Magistrale in Ingegneria chimica e di processo (cod. 8896)
Conoscenze e abilità da conseguire
At the end of the course the student has skills on the molecular foundations of thermodynamics and on statistical mechanics laws.
Contenuti
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
Elaboration of a final project.Testi/Bibliografia
Notes
Understanding Molecular
Simulation, D. Frenkel, B. Smit.
Computer Simulation of Liquids, Allen, Tildesley.
Theory of Simple liquids, Hansen, Mc Donald.
Metodi didattici
Lectures and practice in the computational lab.
Modalità di verifica e valutazione dell'apprendimento
Elaboration of a final project by the student.
Strumenti a supporto della didattica
Computational laboratory.
Orario di ricevimento
Consulta il sito web di Maria Grazia De Angelis