| Continguts |
| Tema | Subtema |
| 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 |
| Descripció |
| Individual Tutorials: Tuesday and Thursday from 10:00 to 13:00 |
| Avaluació |
| Altres comentaris i segona convocatòria |
| Fonts d'informació |
| Bàsica |
D. Frenkel and B. Smit, Understanding Molecular Simulation, , Academic Press |
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| Complementària |
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 |
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(*)La Guia docent és el document on es visualitza la proposta acadèmica de la URV. Aquest document és públic i no es pot modificar, llevat de casos excepcionals revisats per l'òrgan competent/ o degudament revisats d'acord amb la normativa vigent |
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