78648 - LABORATORY OF MOLECULAR DESIGN AND MATERIALS SIMULATION

Scheda insegnamento

  • Docente Maria Grazia De Angelis

  • Crediti formativi 3

  • Modalità didattica Convenzionale - Lezioni in presenza

  • Lingua di insegnamento Inglese

SDGs

L'insegnamento contribuisce al perseguimento degli Obiettivi di Sviluppo Sostenibile dell'Agenda 2030 dell'ONU.

Istruzione di qualità Industria, innovazione e infrastrutture

Anno Accademico 2019/2020

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.

Programma/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: use of Towhee tool to predict the boiling point of a pure fluid

Elaboration of a final project.

Testi/Bibliografia

Notes available on IOL

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 dell'apprendimento

Elaboration of a final project by the student.

Strumenti a supporto della didattica

Computational laboratory. Video tutorials.

Link ad altre eventuali informazioni

https://www.youtube.com/watch?v=QYWXgTxeUo8

Orario di ricevimento

Consulta il sito web di Maria Grazia De Angelis