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Applied physical chemistry

01RWRMW

A.A. 2023/24

Course Language

Inglese

Course degree

Course structure
Teaching Hours
Teachers
Teacher Status SSD h.Les h.Ex h.Lab h.Tut Years teaching
Teaching assistant
Espandi

Context
SSD CFU Activities Area context
2022/23
The first part of the course is an introduction to the physical chemistry of finely dispersed systems. These systems are largely adopted in process engineering (environmental remediation, formulation chemistry, synthesis of pigments and catalysts) as well as in the production of different kinds of materials (biomaterials, ceramics, polymers and soft matter). The transformations in the dispersed state are strongly influenced by the high surface energy of the system and their study needs a peculiar approach, capable of linking information from the microscopic structure of the interface and the macroscopic global properties of the dispersion. The course begins with the macroscopic description of the interface provided by surface mechanics and thermodynamics, and subsequently moves towards the aspects related to the smallest scales: surface forces, charge separation and structure of interfaces. Finally, the modes of evolution of a disperse phase are examined and population balance method is introduced, as a tool to predict the dynamics of a disperse system. The second part of the course is an engineering introduction to statistical mechanics. After a recap on the Hamiltonian and Lagrangian formalism and on wave mechanics some basic elements of quantum mechanics will be discussed. Simple examples, such as the particle-in-a-box model and the quantum harmonic oscillator, will be presented. Then the concepts of canonical ensemble and partition function will be introduced, together with the relationship of the most important thermodynamic quantities: internal energy, entropy, pressure, Helmholtz and Gibbs free energies and chemical potential. The course will conclude with the microscopic interpretation of thermodynamic principles and of chemical equilibrium. Practical hands-on sessions with a commercial (molecular dynamics) simulation suite are also foreseen.
This course is an engineering introduction to statistical mechanics. After a recap on the Hamiltonian and Lagrangian formalism and on wave mechanics some basic elements of quantum mechanics will be discussed. Simple examples, such as the particle-in-a-box model and the quantum harmonic oscillator, will be presented. Then the concepts of canonical ensemble and partition function will be introduced, together with the relationship of the most important thermodynamic quantities: internal energy, entropy, pressure, Helmholtz and Gibbs free energies and chemical potential. The course will conclude with the microscopic interpretation of thermodynamic principles and of chemical equilibrium. Practical hands-on sessions with a commercial (molecular dynamics) simulation suite are also foreseen.
The aim of the first part of the course is to provide students with the basic knowledge necessary to understand the main phenomena occurring in heterogeneous finely dispersed systems, and to quantitatively predict and control their dynamics. In particular, at the end of the course the student should know the main evolution mechanisms of a dispersion and be able to select proper methods to control or modify the size distribution and the morphology of a disperse phase. As far as the second part of the course is concerned, at the end of the course the students will master basic concepts of quantum and statistical mechanics, will be able to understand the true molecular nature of chemical phenomena, described by the principle of thermodynamics. Students will also be able to apply these concepts to the practical atomistic and molecular simulations for the predictions of transport and equilibrium properties.
At the end of the course the students will master basic concepts of quantum and statistical mechanics, will be able to understand the true molecular nature of chemical phenomena, described by the principle of thermodynamics. Students will also be able to apply these concepts to the practical atomistic and molecular simulations for the predictions of transport and equilibrium properties.
Students should have a good knowledge of the fundamentals of chemistry, physics, thermodynamics, mathematics and numerical methods.
Students should have a good knowledge of the fundamentals of chemistry, physics, thermodynamics, mathematics and numerical methods.
Part I: Physical Chemistry of dispersed systems (60 h) 1: Mechanics and thermodynamics of interfaces (15 h) Interfacial tension, Young-Laplace equation, capillary rise, contact angle; adsorption and Gibbs isotherm; Kelvin equation and capillary condensation; dynamic effects on surface tension and contact angle. 2: Surface forces in dispersed systems (10 h) Van der Waals forces; Electrical double layer interaction; Electrostatic stabilisation of colloidal dispersions and DLVO theory; Steric stabilisation; Structural forces; Capillary forces. 3. Structure of the solid-liquid interface and electrical double layer (15 h) Mechanisms of surface charge generation; ion distribution and charge distribution; Z potential and electrokinetic phenomena 4. Evolution of a disperse system (20 h) Aggregation-coalescence: kinetics and mechanisms (Brownian, shear flow, turbulent, inertia); Nucleation: primary homogeneous and heterogeneous, secondary; growth and dissolution; Introduction to the population balance approach: characterisation of a population of particles; prediction of the dynamics by the balance equation. Part II: Statistical mechanics for chemical engineering (40 h) 1: Introduction and basic elements of quantum mechanics (15 h) 2: Basic elements of statistical mechanics (15 h) 3: Simulation of chemical systems with atomistic and molecular computational models (10 h).
1: Introduction and basic elements of quantum mechanics (15 h) 2: Basic elements of statistical mechanics (15 h) 3: Simulation of chemical systems with atomistic and molecular computational models (10 h).
The course is organized in lectures and practical sessions (devoted to the solution of simple problems) in the classroom, together with practical sessions in the computer laboratory for the numerical solution of more complex problems concerning molecular methods.
The course is organized in lectures and practical sessions (devoted to the solution of simple problems) in the classroom, together with practical sessions in the computer laboratory for the numerical solution of more complex problems concerning molecular methods.
Some reference books are listed below. The teachers will suggest the proper bibliography. H.J. Butt, K. Graf, M. Kappl, Physics and Chemistry of Interfaces, Wiley-VCH. J.C. Berg, An Introduction to Interfaces and Colloids: The Bridge to Nanoscience, World Scientific. P.C. Hiemenz, R. Rajagopalan, Principles of Colloid and Surface Chemistry, CRC Press. J.W. Mullin, Crystallization, Butterworth. Hill, T.L., Introduzione alla Termodinamica Statistica, Piccin. Frenkel, Smit, Understanding Molecular Simulation, Academic Press Levine, Physical Chemistry, McGraw-Hill.
Levine, Physical Chemistry, McGraw-Hill.
ModalitÓ di esame: Prova scritta (in aula); Prova orale facoltativa;
Exam: Written test; Optional oral exam;
... The exam consists in a written test that lasts approximately two hours and has to be solved without the use of books and handouts. It contains short theoretical questions, to ascertain the knowledge of the basic aspects of the subject, and some simple numerical problems to verify the ability to quantitatively predict the response of a system. After the written test, the exam can be concluded (in this case the maximum grade is 27/30) or it can be continued with an additional oral exam, which aims at evaluating in depth the comprehension of the subject.
Gli studenti e le studentesse con disabilitÓ o con Disturbi Specifici di Apprendimento (DSA), oltre alla segnalazione tramite procedura informatizzata, sono invitati a comunicare anche direttamente al/la docente titolare dell'insegnamento, con un preavviso non inferiore ad una settimana dall'avvio della sessione d'esame, gli strumenti compensativi concordati con l'UnitÓ Special Needs, al fine di permettere al/la docente la declinazione pi¨ idonea in riferimento alla specifica tipologia di esame.
Exam: Written test; Optional oral exam;
The exam consists in a written test that lasts approximately two hours and has to be solved without the use of books and handouts. It contains short theoretical questions, to ascertain the knowledge of the basic aspects of the subject, and some simple numerical problems to verify the ability to quantitatively predict the response of a system. After the written test, the exam can be concluded (in this case the maximum grade is 27/30) or it can be continued with an additional oral exam, which aims at evaluating in depth the comprehension of the subject.
In addition to the message sent by the online system, students with disabilities or Specific Learning Disorders (SLD) are invited to directly inform the professor in charge of the course about the special arrangements for the exam that have been agreed with the Special Needs Unit. The professor has to be informed at least one week before the beginning of the examination session in order to provide students with the most suitable arrangements for each specific type of exam.
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