66176 - Physical Chemistry of Functional Materials M

Learning outcomes

The course aims to describe the molecular origins of some relevant properties of  materials, focussing on soft materials like liquid crystals, polymers, colloids etc. In particular we shall discuss the relation between molecular structure and macroscopic properties using computer simulation (Monte Carlo and Molecular Dynamics) techniques and some important techniques (Optics, calorimetry, Xray) for the characterization of the structure and dynamics of advanced materials.

Course contents

The outline of the course is:

-          The molecular organization of the various phases of matter and materials and its rationalization in terms of positional and orientational order. Typical properties of crystals, liquid crystals, micelles, liposomes, Langmuir Blodgett films, polymers, colloids, nanoporous materials and, for each type of material, some examples of modern applications, e.g. liquid crystal displays, special optical filters, elastomeric actuators.  Phase transitions and phase diagrams in bulk and nanoconfined  systems.

-          Interaction between molecules and between colloidal particles. The effect of interaction type and range on the different types of aggregation states. Empirical potentials: hard spheres, partially adhesive spheres, Lennard-Jones. Some important electrostatic interactions (charge, dipolar, quadrupolar). Dispersive interactions. Examples from molecular and colloidal systems. Molecular mechanics.

-          An introduction to the Computer Simulation of condensed phases. The Monte Carlo and Molecular Dynamics methods and their implementation (flow chart, equilibration, boundary conditions etc.). The application to the simulation of various materials and their phase transformation will be presented.

-          Dielectric characterization of materials and their relation to molecular properties. Dielctric constant and dispersion and their frequency dependence (from low to microwave frequencies). Elements of Linear Response theory. Cole-Cole plots. Examples of applications to  various materials.

-          Materials for Organic Electronics and their applications. Semiconductors, transistors, Organic Field Effect Transistors (FET), Light Emitting Diodes (LED), Solar Cells.

Readings/Bibliography

An handout with copy of the slides shown and other needed material, if any, will be distributed in advance before every group of Lectures.

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 based on a series of lectures

Assessment methods

Final oral exam

Teaching tools

Video-projector and blackboard.

Office hours

See the website of Claudio Zannoni