66176 - Physical Chemistry of Functional Materials M

Course Unit Page

  • Teacher Claudio Zannoni

  • Credits 6

  • SSD CHIM/02

  • Teaching Mode Traditional lectures

  • Language Italian

Academic Year 2013/2014

Learning outcomes

At the end of the course the student will be familiar with the description of various condensed phases of matter and with the molecular origins of the properties of a number of materials. In particular we discuss, also with the help of the results of computer simulation techniques (Monte Carlo and Molecular Dynamics) crystals, liquids, liquid crystals, micelles, glasses, colloids, polymers, nanoporous materials. We also introduce some important techniques for the characterization of materials, of their structure and their phase transitions, like optical, calorimetric and X-ray techniques.

Course contents

Il programma prevede i seguenti argomenti:

· Richiami sulla struttura e sull'ordine molecolare delle varie fasi della materia condensata e di vari materiali (solidi cristallini, liquidi, cristalli liquidi, materiali nano e mesoporosi, micelle e membrane, vetri, polimeri speciali, semiconduttori organici) e sulle loro transizioni di fase. Esempi dell'utilizzo di vari tipi di materiali molecolari in applicazioni avanzate: display a cristalli liquidi, componenti per la fotonica, attuatori ad elastomeri, catalisi ecc.

· Modellistica molecolare. Forze fra molecole e fra particelle colloidali. Interazioni attrattive e repulsive. Effetti del tipo di interazione e del suo raggio di azione sui possibili stati di aggregazione della materia (esistenza di liquidi, stati colloidali ecc.). Potenziali empirici di coppia (sfere dure, sfere adesive, Lennard-Jones). Interazioni elettrostatiche, induttive e dispersive (polarizzabilità ).  Relazione fra struttura e proprietà macroscopiche.

Metodi di simulazione al calcolatore della struttura (organizzazione molecolare ecc.) e delle proprietà di fasi condensate. Metodo Monte Carlo (MC): basi teoriche, diagramma di flusso, applicazione a materiali (es. determinazione di ordine, distribuzioni radiali, transizioni di fase). La tecnica Molecular Dynamics (MD): introduzione, equazioni di Newton e loro integrazione, implementazione pratica, applicazioni a vari materiali. Differenze fra MC e MD. Visualizzazione con tecniche di computer graphics di organizzazioni e traiettorie molecolari.

· Caratterizzazione dielettrica dei materiali. Componenti reale e immaginaria della suscettivita' dielettrica e loro relazione con la struttura molecolare. Dispersione dielettrica e sua dipendenza dalla frequenza (da basse frequenze alle microonde). Cenni di Teoria della Risposta lineare. Funzioni di correlazione rotazionale dei dipoli. Grafici Cole-Cole. Applicazioni

· Materiali per l'elettronica organica e loro applicazioni. Cenni su semiconduttori, transistors, Light Emitting Diodes (LED), Celle Solari. Applicazioni

   :

The course deals with the following topics:

Structure and molecular order of the different states of condensed matter and of various materials (crystals, liquids, liquid crystals, nano and meso-porous materials, micelles and membranes, glasses, selected polymers, organic semiconductors) and their phase transitions. Examples of technological applications of various molecular materials: liquid crystal displays, photonics, elastomeric actuators, catalysis etc.

Molecular modelling. Forces between molecules and between colloidal particles. Attractive and repulsive interactions: their range and their relation on the possibile states of aggregation (existence of liquids, aggregation of colloidal states etc.)  Empirical pair potentials (hard spheres, adhesive spheres, Lennard.Jones). Electrostatic, induction and dispersion interactions (polarizability). Relation between structure and observable macroscopic properties.

Computer simulation methods for investigating structure (molecular organization etc.) and properties of condensed phases. Monte Carlo (MC) method: fundamentals, flow diagram, applications to materials (determination of order, radial distributions, phase transitions). The Molecular Dynamics (MD) technique: introduction, Newton's equations and their integration, practical implementation, applications. Differences between MC and MD. Computer graphics visualization of molecular organizations and trajectories.

Dielectric characterization of materials. Real and imaginary components of the dielectric susceptivity and their relation with molecular structure. Dielectric dispersion as a function of frequency (from low to microwave). Elements of Linear Response theory. Dipolar orientational correlation functions. Cole-Cole plots. Applications

Materials for organic electronics. Introduction to organic semiconductors, transistors, Light Emitting Diodes (LED), Solar cells. Applications

 

Readings/Bibliography

A printed copy of the slides and of other documents if needed will be made available to the students before each group of lectures. These notes  will be sufficient to prepare the final exam. For further reading:

I. W. Hamley, Introduction to Soft Matter : Polymers, Colloids, Amphiphiles and Liquid Crystals , Wiley (2007)

R. A. Jones, Soft Condensed Matter (Oxford University Press, Oxford, 2002)

D. Frenkel and B. Smit, Understanding Molecular Simulations. From Algorithms to Applications, Academic Press, San Diego,1996.

P. Pasini and C. Zannoni, Advances in the Computer Simulations of Liquid Crystals, Kluwer, Dordrecht, 2000.

H. J. C. Berendsen , Simulating the Physical World. Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics, Cambridge U.P., Cambridge, 2007.

Teaching methods

The course is delivered with a series of front lectures

Assessment methods

The reaching of the teaching aims of the course will  be assessed with an oral examination  on the topics covered during the lectures

Teaching tools

Blackboard and videoprojector. Powerpoint slides

Office hours

See the website of Claudio Zannoni