66171 - Physical Chemistry and Laboratory M

Course Unit Page

  • Teacher Roberto Berardi

  • Learning modules Roberto Berardi (Modulo 1)
    Silvia Orlandi (Modulo 2)

  • Credits 10

  • SSD CHIM/02

  • Teaching Mode Traditional lectures (Modulo 1)
    Traditional lectures (Modulo 2)

  • Language Italian

SDGs

This teaching activity contributes to the achievement of the Sustainable Development Goals of the UN 2030 Agenda.

Industry, innovation and infrastructure

Academic Year 2018/2019

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. Elements of probability theory and Bayes theorem. Elements of statistical mechanics. Principle of maximum entropy. Physical chemistry of colloids (electric double layer, Poisson-Boltzmann equation, Gouy-Chapman model, Debye shielding length, Stern model). Van der Waals forces between molecules and mesoscopic particles, Hamaker model, measurement of surface forces. Solid surfaces and their microscopy (electronic TEM and SEM, tunnel STM and AFM, optical and confocal). Diffusion equation and transport phenomena. Molecular mechanics modeling technique. Molecular dynamics and Monte Carlo computer simulation techniques. Stochastic simulation of chemical kinetics. Correlation functions. Dynamic light scattering. Prerequisites: calculus, linear algebra, complex numbers, thermodynamics, classical mechanics, quantum mechanics. A detailed description of the course, references, and final assessment methods can be found in the syllabus distributed upon beginning of lectures.

Readings/Bibliography

Handouts and notes provided via mailing list.

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).
James Sethna, ``Entropy, Order Parameters, and Complexity'', 2nd edition, (Oxford University Press, 2006).
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 modeling and computer simulation exercises presented during the lectures. During the computer exercises the students keep a laboratory notebook whose contents are assessed and discussed during the oral examination. Towards the end of the course the students, in groups of three/four people, give a short 10 minutes long seminar presenting the contents of a scientific paper related to the course topics.

Assessment methods

Written and oral final examinations, revision laboratory logbook, presentation and discussion of a scientific article. The final examination aims at assessing the knowledge of: fundaments of probability theory, statistical mechanics, modeling and computer simulations of molecular systems. The final assessment consists in a written test and an oral examination. The oral test can be taken only if the written score was 18/30 or better. The written assessment consists of three open questions on the topics of the course, seven multiple-choice questions, and a numerical exercise. The oral exam consistes in the discussion of the laboratory notebook, and the course topics.

Teaching tools

The class is a mixture of lecture-like format and practical exercises in computer laboratory. Resources: video projector, interactive display and computer laboratory; computer programs. Attendance to the practical exercises is compulsory, while classroom attendance is not. However following the exercises will be more difficult if students do not keep up with the lecture topics.

Office hours

See the website of Roberto Berardi

See the website of Silvia Orlandi