66171 - Physical Chemistry and Laboratory M

Learning outcomes

At the end of the course the student can provide rational models for quantitative description and interpretation of chemical phenomena using methods of mathematical physics. In this course we focus on phenomena and properties of industrial interest and application by trying to develop the ability to connect the physical and chemical properties with the fundamental principles and the other to acquire and hone skills of mathematical description of the phenomena themselves. In the laboratory the student knows how to develop the physical chemical approach to some issues of industrial interest, in full agreement with what developed in the teaching and testing activities focusing on physical surface properties of chemical systems. [courtesy of Google Translate.]

Course contents

Refresher of equilibrium thermodynamics (multi-component open systems). Elements of statistical mechanics. Thermodynamics of interfaces and interphases (surface and interface tensions for single- and multi-component systems, surface excess, surfactants, Young-Laplace and Kelvin equations, Gibbs isotherm, surface wetting, contact angle, Young equation, detergency and floatation). Physical chemistry of colloids (electric double layer, Poisson-Boltzmann equation, Gouy-Chapman model, Debye shielding length, Stern model). Primer on intermolecolar interactions (van der Waals forces betewwen molecole and mesoscopic particles, Hamaker and Lifshitz models, measurement of surface forces). Solid surfaces and their microscopy (elettronic TEM and SEM, tunnel STM and AFM). Elements of continuum mechanics and rheology (elastic and shear deformations, stress tensor, laminar flow in a fluid, momentum transport and viscosity, linear laws of transport [Ohm, Fourier, Fick, and Newton], non newtonian fluids, tixotropy). Phase diagrams for two- and three-component systems. Introduction to molecular mechanics modeling technique. Introduction to molecular dynamics and Monte Carlo computer simulation techniques.

Readings/Bibliography

lecture notes provided at lecture time.
Franco Battaglia and Thomas F. George, ``Fundamentals in Chemical Physics'', (Kluwer Academic Publishers, Dordrecht, 1998) 
David Chandler, ``Introduction to Modern Statistical Mechanics'', (Oxford University Press, USA, 1987) 
Harold L. Friedman, ``A Course in Statistical Mechanics'', (Prentice Hall, Englewood Cliffs NJ, 1985)
Hans-Juergen Butt, Karlheinz Graf, Michael Kappl, ``Physics and Chemistry of Interfaces'', 2nd edition, (Wiley-VCH, 2006).
Richard Pashley and Marilyn E. Karaman, ``Applied Colloid and Surface Chemistry'', (Wiley, Chichester, 2004).
Michael .P. Allen and Dominic J. Tildesley, ``Computer Simulation of Liquids'', (Clarendon Press, Oxford, 1987). 
Daan Frenkel and Berend Smit, ``Understanding Molecular Simulation: from Algorithms to Applications'', 2nd edition, (Academic Press, San Diego, 2001). 
Andrew R. Leach, ``Molecular Modelling: Principles and Applications'', 2nd edition, (Addison Wesley Longman, Essex, 2001).

Teaching methods

Lectures and computer exercises. The computer laboratory deploys the Linux operating system as a working environment for running the modelling and computer simulation exercises presented during the lectures.

Assessment methods

Written and oral exam, revision laboratory logbook, presentation and discussion of a scientific article

Teaching tools

The class is a mixture of lecture-like format and practical exercises. Resources: video projector, interactive display, and computer room; experimental laboratory; computer programs.
Classroom attendance is not compulsory, however following the excercises will be more difficult is students do not keep up with the lecture topics.

Office hours

See the website of Roberto Berardi

See the website of Silvia Orlandi