78648 - LABORATORY OF MOLECULAR DESIGN AND MATERIALS SIMULATION

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: Chemical Engineering Thermodynamics, 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. 

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

Elaboration of a final project.

Testi/Bibliografia

Notes provided at AMS Campus

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, commercial software teaching license available for the duration of the course

Orario di ricevimento

Consulta il sito web di Maria Grazia De Angelis