Educational guide School of Chemical Engineering |
english |
Environmental Engineering and Sustainable Production (2011) |
Subjects |
MOLECULAR THERMODYNAMICS AND SIMULATION |
Contents |
IDENTIFYING DATA | 2012_13 |
Subject | MOLECULAR THERMODYNAMICS AND SIMULATION | Code | 20675210 | |||||
Study programme |
|
Cycle | 2nd | |||||
Descriptors | Credits | Type | Year | Period | ||||
3 | Optional | Only annual |
Competences | Learning aims | Contents |
Planning | Methodologies | Personalized attention |
Assessment | Sources of information | Recommendations |
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 |