ECTS credits ECTS credits: 5
ECTS Hours Rules/Memories Student's work ECTS: 85 Hours of tutorials: 5 Expository Class: 15 Interactive Classroom: 20 Total: 125
Use languages Spanish, Galician, English
Type: Ordinary subject Master’s Degree RD 1393/2007 - 822/2021
Departments: Chemical Physics, External department linked to the degrees
Areas: Chemical Physics, Área externa M.U en Química Teórica y Modelización Computacional (3ª ed)...
Center Faculty of Chemistry
Call: Annual
Teaching: Sin Docencia (Ofertada)
Enrolment: No Matriculable (Sólo Alumnado Repetidor)
This course is organized in two parts. The first part is dedicated to the foundations of Statistical Mechanics and the second part is devoted to the simulation applications.
After completing the course, the students should understand the central ideas of Statistical Mechanics, formulated on the basis of statistical ensembles. They should understand the main features of the most important ensembles (microcanonical, canonical and grand canonical), and should be able to select the most appropriate ensemble depending on the chemical system that is under investigation. The student should also understand the differences between Fermi-Dirac and Bose-Einstein statistics, as well as the conditions upon which the quantum statistics converge to the classical limit. The student should know how to calculate partition functions and apply quantum and classical statistics to ideal systems of interest in chemistry.
As practical application, the students will calculate enthalpic and entropic corrections to free energy differences of systems of chemical interest using information obtained from Quantum Mechanic calculations. Furthermore, they will analyze the structure and properties of liquids using simulation techniques.
1- Statistical Mechanics
- Ensembles and postulates of statistical mechanics.
- Microcanonical, canonical and grand canonical ensembles.
- Fermi-Dirac, Bose-Einstein and Boltzmann statistics.
- Classical statistical mechanics. Applications to ideal systems: ideal gases, ideal gas of photons, phonons, electrons in metals.
- Systems of interacting particles: dilute real gases, second virial coefficient, van der Waals equation.
2- Applications
- Monte Carlo Method.
- Calculation of thermodynamic and structural properties.
- Practical aspects of computer simulation.
Theoretical and Computational Chemistry: Foundations, Methods and Techniques. J. Andrés y J. Bertrán. Eds. Publ. Univ. Jaime I (Castellón) 2007
Chandler, D., "Introduction to Modern Statistical Mechanics", (Oxford University Press, London, 1986)
Hill, T. L., “An Introduction to Statistical Thermodynamics” (Dover, New York) 1986
McQuarrie, D. A., “Statistical Mechanics”, (Harper and Row, New York) 1976
Toda, M., Kubo, R., Saito, N., "Statistical Physics I, (Spriger-Verlag, Heidelberg) 1992
Frenkel, D, Smit, B., “Understanding Molecular Simulation” (Academic Press, San Diego) , 2002
Students should acquire a thorough understanding of statistical mechanics, and the ability to apply their knowledge to the resolution of problems of physical, chemical or biological type. In the end, students should be able to make a critical analysis of the different methodologies available and their applicability to a particular problem, as well as to estimate of their computational cost and associated errors.
Lecture. The Professor will deliver face-to-face, or, online video lectures about the theoretical contents of the course during two-hour sessions. The presentations will be based on the different materials available at the Moodle platform.
Network teaching. All the tools available at the Moodle website (http://www.uam.es/moodle) will be used (uploading of teaching materials, utilization of work team strategies, wiki, blogs, e-mail, etc.).
Online Seminars. After the lecturing period, online seminars between the Professor and the students will be arranged at the virtual classroom in order to discuss the results being obtained, the potential problems and difficulties in using the various methodologies as well as to supervise the preparation of the required reports.
Tutoring sessions. The professor can organize either individual or group tutoring sessions about particular topics and questions raised by students.
Ordinary assessment
The knowledge acquired by the student will be evaluated along the course. The educational model to follow will emphasize a continuous effort and advance in training and learning.
The final student mark will be based on exercises that must be done during the course. The next criteria will be followed for assessment of student exercises:
- 60% from the student report,
- 40% from discussions between the student and professor in tutoring sessions and seminars.
Extraordinary assessment
The student will have to face a final exam, including both theory and practical exercises. The latter consists in an individual work that the student will have to do with the programs used during the course. The student mark will be obtained from:
- 70% from the final exam,
- 30% from the individual work.
Contact hours:
Theoretical lessons in classroom / virtual classroom ............................ 25 hours
Seminar.................................................................................... 10 hours
Independent study hours:
Self-study or group study ............................................................. 40 hours
Preparation of seminars, assigned tasks and study............................... 20 hours
Elaboration of a memory based on the exercises proposed in class.......... 30 hours
Bring the subject up to data.
David Ferro Costas
- Department
- Chemical Physics
- Area
- Chemical Physics
- Phone
- 881814289
- david.ferro [at] usc.es
- Category
- Professor: LOU (Organic Law for Universities) PhD Assistant Professor