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Risorse bibliografiche
Risorsa bibliografica obbligatoria
Risorsa bibliografica facoltativa
Scheda Riassuntiva
Anno Accademico 2019/2020
Scuola Scuola di Ingegneria Industriale e dell'Informazione
Insegnamento 054357 - MOLECULAR MODELING OF MATERIALS
Docente Raos Guido
Cfu 5.00 Tipo insegnamento Monodisciplinare

Corso di Studi Codice Piano di Studio preventivamente approvato Da (compreso) A (escluso) Insegnamento
Ing Ind - Inf (1 liv.)(ord. 270) - MI (347) INGEGNERIA CHIMICA*AZZZZ081298 - COMPUTATIONAL QUANTUM METHODS IN MATERIALS ENGINEERING
Ing Ind - Inf (Mag.)(ord. 270) - MI (472) CHEMICAL ENGINEERING - INGEGNERIA CHIMICA*AZZZZ081298 - COMPUTATIONAL QUANTUM METHODS IN MATERIALS ENGINEERING
Ing Ind - Inf (Mag.)(ord. 270) - MI (491) MATERIALS ENGINEERING AND NANOTECHNOLOGY - INGEGNERIA DEI MATERIALI E DELLE NANOTECNOLOGIE*AZZZZ054357 - MOLECULAR MODELING OF MATERIALS

Obiettivi dell'insegnamento

The course aims to provide a general introduction to the computational methods which can be used to model the behaviour of molecular systems and materials. The lectures will introduce the theoretical concepts, first in qualitative terms and then in the form of equations. The practical hand-on sessions on computer will introduce the students to the usage of freely available programs for molecular simulation and visualization. The students are expected become aware of the meaning of "modelling", "simulation" and "computing", in a way which may be useful also in other, unrelated contexts.


Risultati di apprendimento attesi

The students will learn the theoretical principles and the practical aspects of simplest and most common molecular modelling methods. They will personally use some common computational codes for the calculation of properties of molecules, liquids and materials. The student will be helped to critically assess the results of the calculations, avoiding the use of these computer codes as "black boxes".


Argomenti trattati

Introduction to molecular modelling: overview of problems and approaches.

Elements of molecular quantum mechanics: Schroedinger equation, Born-Oppenheimer approximation, electronic wavefunctions, independent-particle model, molecular orbital (MO) theory, basis sets. Molecular properties: the electron density and the molecular electrostatic potential. Electron correlation and the bond dissociation problem. Concepts from density functional theory (DFT): Hohenberg-Kohn theorem, Kohn-Sham scheme, exchange-correlation functionals. Semiempirical molecular orbital methods.

Empirical models: force fields for organic and biological molecules, shell model for ionic polarization, the embedded-atom model for metals, empirical "reactive" potentials for semiconductors and carbon-based systems.

Exploring potential energy surfaces: stationary states, energy minimization and saddle point location methods. Conformations of large molecules.

Introduction to simulation methods: elements of statistical mechanics, ensembles and calculation of thermodynamic properties, boundary conditions, treatment of short- and long-range interactions.

Molecular dynamics (MD) simulations: integration algorithms, introduction of constraints. Choice of initial conditions. Controlling temperature and pressure in MD. Analysis of trajectories: pair distribution functions, analysis of molecular conformations, time correlation functions. Evaluation of transport properties. Non-equilibrium methods. Coarse-grained and meso-scale models.


Prerequisiti

Chemistry: molecular structure, bonding and interactions.

Mathematics: matrix algebra and calculus of several variables.

Physics: classical mechanics, thermodynamics and electrostatics.

Previous exposure to quantum mechanics, statistical mechanics and scientific computing is helpful but not essential.


Modalità di valutazione

The students will be evaluated on the basis of:

(a) written reports on the practical computer exercises (50% of the final mark).

(b) an oral examination covering the theoretical concepts (50% of the final mark).


Bibliografia
Risorsa bibliografica obbligatoriaAndrew R. Leach, Molecular Modelling: Principles and Applications (2nd ed.), Editore: Prentice Hall, Anno edizione: 2001, ISBN: 0582382106

Forme didattiche
Tipo Forma Didattica Ore di attività svolte in aula
(hh:mm)
Ore di studio autonome
(hh:mm)
Lezione
25:00
37:30
Esercitazione
25:00
37:30
Laboratorio Informatico
0:00
0:00
Laboratorio Sperimentale
0:00
0:00
Laboratorio Di Progetto
0:00
0:00
Totale 50:00 75:00

Informazioni in lingua inglese a supporto dell'internazionalizzazione
Insegnamento erogato in lingua Inglese
Disponibilità di materiale didattico/slides in lingua inglese
Disponibilità di libri di testo/bibliografia in lingua inglese
Possibilità di sostenere l'esame in lingua inglese
Disponibilità di supporto didattico in lingua inglese
schedaincarico v. 1.6.6 / 1.6.6
Area Servizi ICT
29/07/2021