00122 - Physical Chemistry

Learning outcomes

At the end of the course the student knows: - the fundamental concepts related to the thermodynamics, kinetics and electrochemistry of physical, chemical, biochemical and chemical-pharmaceutical systems and the experimental strategies for the study of these systems; - the fundamental aspects concerning the quantomechanical interpretation of atomic-molecular sets and the relationships between molecular structure and macroscopic properties of these sets. In addition, the student: - is able to understand the energetic and kinetic aspects of the mechanisms of chemical reactions with particular regard to those of biological, pharmaceutical and pharmacological interest; - knows how to critically evaluate the coherence between hypothesized mechanisms for chemical-physical systems and experimentally observed behaviors; - has the tools to understand topics related to the structural characterization of drugs and the implants of the pharmaceutical industry.

Course contents

(Module 1: Thermodynamics)

Thermodynamic systems. Heat, work and internal energy.
Entropy and its statistical significance. Absolute temperature. thermodynamic equilibrium.
Auxiliary state functions: enthalpy, Gibbs and Helmholtz free energies.
Fundamental equations. Thermal capacity. Thermochemistry. Chemical potential.
Phase transitions and equilibria (one-component systems). Phase rule. Partial molar quantities, ideal and real solutions, activities.
Phase transitions and equilibria (two-component systems). Phase diagrams.
Reactive mixtures: chemical equilibrium and equilibrium constants.
Electrochemical thermodynamics.

(Module 2: Chemical Kinetics)

Reaction order, molecularity, elementary processes, relationship between kinetics of elementary processes and stoichiometry.
Kinetic law of the first order: integration, determination of the kinetic constant, half-life and average life times, numerical examples.
Second-order kinetic law: integration of 1-reactant kinetic equation, integration of 2-reacting kinetic equation, determination of the kinetic constant, half-life time, numerical examples.
Kinetic law of order n: integration, determination of kinetic constant, half-life time, numerical examples.
Non-elementary kinetic processes: consecutive reactions, simultaneous reactions, construction of differential kinetic equations, examples.
Steady state approximation, pre-equilibrium approximation, numerical examples (determination of the concentration of products).
Dependence of the kinetic constant on temperature: Arrhenius equation and its justification.

(Module 2: Introduction to Quantum Mechanics)

Failures of classical physics (black body radiation, Planck distribution, Atomic and molecular spectra).
Wave-particle dualism (corpuscular nature of radiation and wave nature of particles).
Principles of quantum mechanics: Schrödinger equation, interpretation of the wave function, uncertainty principle.
Particle in the one-dimensional box; tunnel effect.
Vibrational motion: harmonic oscillator.
Rotational motion: rotation in 2 dimensions.
Structure of hydrogenoid atoms: atomic orbitals and their energies

Readings/Bibliography

- P. Atkins e J. De Paula, Chimica Fisica, Zanichelli

- R. Cervellati, Lezioni di cinetica chimica sperimentale e interpretativa, Ed. CompoMat

- LECTURE NOTES

Teaching methods

lectures and numerical exercises (in presence and / or online)

Assessment methods

The verification of learning that aims to ascertain the acquisition of the expected knowledge and skills takes place through the final exam alone which consists of a written test. The test consists in the resolution of two numerical exercises for the thermodynamics module, of a numerical problem for the part of chemical kinetics and of a theoretical numerical question for the introduction part to quantum mechanics. The exercises and problems will concern the topics of the program carried out in the classroom and will be drawn up according to types similar to the exercises carried out in the classroom by the teacher. The candidate will also be asked an open-ended theoretical question for each module.

The final grade, composed as an average of the marks reported in the tests relating to the two modules, reflects the overall evaluation of the candidate.

Teaching tools

traditional classroom or online lesson, whiteboard, powerpoint

Office hours

See the website of Francesco Paolucci

See the website of Cristina Puzzarini