| Competències |
| Type A | Code | Competences Specific |
| Professionalitzador | ||
| AP1 | A1.1 Formular les estratègies necessàries de recollida de dades per al disseny i l'aplicació de models conceptuals i de càlcul per a un millor enteniment de sistemes complexos de l'enginyeria i la gestió ambiental. | |
| AP2 | A1.2. Analitzar les interaccions dinàmiques en els sistemes complexos de l'entorn i medi ambient. | |
| Type B | Code | Competences Transversal |
| Professionalitzador | ||
| Type C | Code | Competences Nuclear |
| Comú | ||
| Objectius d'aprenentatge |
| Objectives | Competences | ||
| Know the tools for modelling the macroscopic behaviour of systems of interest in Chemical Engineering from a microscopic point of view | AP1 AP2 |
||
| Be familiar with the Monte Carlo technique | AP1 AP2 |
||
| Be familiar with molecular dynamics | AP1 AP2 |
||
| 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 |
| Planificació |
| Methodologies :: Tests | |||||||||
| Competences | (*) Class hours | Hours outside the classroom | (**) Total hours | ||||||
| Activitats Introductòries |
|
1 | 1 | 2 | |||||
| Sessió Magistral |
|
10 | 15 | 25 | |||||
| Pràctiques a través de TIC en aules informàtiques |
|
16 | 16 | 32 | |||||
| Atenció personalitzada |
|
1 | 1 | 2 | |||||
| Proves orals |
|
2 | 12 | 14 | |||||
| (*) On e-learning, hours of virtual attendance of the teacher. (**) The information in the planning table is for guidance only and does not take into account the heterogeneity of the students. | |||||||||
| Metodologies |
| Description | |
| Activitats Introductòries | an overview of the course |
| Sessió Magistral | lectures on the course material |
| Pràctiques a través de TIC en aules informàtiques | molecular simulation exercises using computers |
| Atenció personalitzada |
| Atenció personalitzada |
|
|
| Avaluació |
| Description | Weight | ||
| Sessió Magistral | Exercises to be handed based on work done outside of class | 33 | |
| Pràctiques a través de TIC en aules informàtiques | Reports based on simulation exercises carried out in the computer laboratory | 33 | |
| Proves orals | A selected research article where Statistical Thermodyamics is used will be presented in front of the class during a short talk | 33 | |
| Other comments and second exam session | |||
| Fonts d'informació |
| Bàsica |
D. Frenkel and B. Smit, Understanding Molecular Simulation, , Academic Press |
||||||||
| Complementària |
M. P. Allen and D.J. Tildesley, Computer Simulation of Liquids, , Oxford Science Publications
P. Ungerer, B.Tavitian and A. Boutin , Applications of Molecular Simulation in the Oil and Gas Industry. Monte Carlo Methods , , Editions Technip
D. Chandler, • Introduction to Modern Statistical Mechanics, , Oxford University Press
J-P. Hansen and I.R. McDonald, • Theory of Simple Liquids, , Academia Press
D. A. McQuarrie, • Statistical Thermodynamics, , University Science Books
B Widom, • Statistical Mechanics: A Concise Introduction for Chemists, , Cambridge University Press |
||||||||
| Recomanacions |
(*)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.