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.

Course contents

Required scientific background.
Basic knowledge of differential and integral calculus for functions of one variable, thermodynamics, classical mechanics, quantum mechanics, electromagnetis.

Programme
In the course, the student will learn some rational models for a quantitative description and interpretation of chemical phenomena using methods of mathematical physics.
The aim of Module 1 is to provide the tools to connect the microscopic world of quantum mechanics to the macroscopic world of thermodynamics. In addition, the student acquires the
knowledge of fundamentals and applications of computational chemistry, useful to compute the microscopic and macroscopic properties of molecular systems.

The aim of Module 2 is to provide the basic theory of rotational,vibrational and electronic spectroscopy. Numerical exercises will be discussed in the class. Some experimental techniques will be described.

The course covers the following topics:
Module 1: Statistical thermodynamics. Microcanonical and Canonical ensemble; Relation between structure (intermolecular potential) and macroscopic properties (molecular organization).
Potential models. Molecular Mechanics modeling technique. Molecular dynamics computer simulation techniques. Stochastic simulation of chemical kinetics. Van der Waals forces between
molecules and mesoscopic particles; Hamaker model; Physical chemistry of colloids (electric double layer theory, Poisson-Boltzmann equation, Gouy-Chapman model, Debye shielding length, Stern model); Solid surfaces and SPM microscopy (tunnel STM and AFM).
Module 2: Brief introduction to the interaction radiation-matter. Molecular energy levels. Rotational spectroscopy. Vibrational spectroscopy. Electronic spectroscopy. Raman spectroscopy. Fourier transform infrared spectroscopy (FTIR). Applications of spectroscopy.

A detailed description of the course, references, and final assessment methods can be found in the syllabus distributed upon beginning of lectures.

Readings/Bibliography

- Michael P. Allen and Dominic J. Tildesley, Computer Simulation of Liquids, 2nd edition, Oxford University Press, Oxford, 2017.
- 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.
- 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.
- John M. Brown, Molecular Spectroscopy, Oxford Chemistry Primers, Oxford University Press.
- Peter F. Bernath, Spectra of atoms and molecules, Oxford University Press.

- Lecture notes and handouts provided by the teachers. Such teaching material will be available on the university repository.

Teaching methods

Module 1: 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. 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.

As concerns the teaching methods of this course unit, all students must attend Module 1, 2 [https://www.unibo.it/en/services-and-opportunities/health-and-assistance/health-and-safety/online-course-on-health-and-safety-in-study-and-internship-areas] on Health and Safety online

Module 2: All subjects are discussed in detail during the lectures. Students are invited to participate with questions and comments. Numerical exercises will be solved in order to clarify the theoretical concepts. Attending the lessons is highly recommended.

Assessment methods

Verification of learning takes place through the final examination, a single one for the two modules, which consists of a written test and an oral examination.

The written part includes some numerical exercises related to the topics of Module 1 and True or False questions with justification
related to the topics of both Modules 1 and 2.

The oral examination consists in the discussion of the laboratory notebook, and all the course topics.

Teaching tools

Videoprojector, blackboard, handouts and on-line notes. For Modules 1 and 2: Linux hosts with
several programs for computational chemistry.

Office hours
Module 1: See the website of Silvia Orlandi
Module 2: See the website of Filippo Tamassia

Office hours

See the website of Silvia Orlandi

See the website of Filippo Tamassia