IDENTIFYING DATA 2014_15
Subject (*) THERMODYNAMICS AND MOLECULAR SIMULATION Code 20685114
Study programme
Chemical Engineering (2011)
 Cycle 2nd
Descriptors Credits Type Year Period
3 Compulsory First AN
Language
Anglès
Department Enginyeria Química
Coordinator
MACKIE ., ALLAN DONALD
 E-mail allan.mackie@urv.cat
Lecturers
MACKIE ., ALLAN DONALD
Web
General description and relevant information This course gives a brief introduction to Statistical Mechanics and an overview of molecular simulation techniques
In this subject you only have the right to make the exam, because the degree you are studying is going to be extinguished. You have to take a look the timetable of the subject to know the exam's date. If you need an extraordinary exam session, you have to enrol for this, presenting an application to the secretariat of your campus or faculty.

Continguts
Topic Sub-topic
1. Thermodynamic Postulates
2. Classical mechanics and quantum mechanics. Statistical Mechanics
The Monte Carlo technique. Importance of sampling
Metropolis algorithm
Basic Monte Carlo algorithm
Trial moves
Molecular dynamics Intergration of the equations of motion
Estimation of statistical information
Monte Carlo simulation in different ensembles Microcanconical
Isothermal-isobaric
Grand canonical
Molecular dynamics in different ensembles Canonical ensemble
Car-Parinello method
Free energy calculations Thermodynamic Integration
Chemical Potentials

Atenció personalitzada
Description
Individual Tutorials: Tuesday and Thursday from 10:00 to 13:00

Avaluació
 
Other comments and second exam session

Fonts d'informació
Basic D. Frenkel and B. Smit, Understanding Molecular Simulation, , Academic Press

Complementary B Widom, • Statistical Mechanics: A Concise Introduction for Chemists, , Cambridge University Press
D. A. McQuarrie, • Statistical Thermodynamics, , University Science Books
J-P. Hansen and I.R. McDonald, • Theory of Simple Liquids, , Academia Press
D. Chandler, • Introduction to Modern Statistical Mechanics, , Oxford University Press
P. Ungerer, B.Tavitian and A. Boutin , Applications of Molecular Simulation in the Oil and Gas Industry. Monte Carlo Methods , , Editions Technip
M. P. Allen and D.J. Tildesley, Computer Simulation of Liquids, , Oxford Science Publications

(*)The teaching guide is the document in which the URV publishes the information about all its courses. It is a public document and cannot be modified. Only in exceptional cases can it be revised by the competent agent or duly revised so that it is in line with current legislation.