Educational guide School of Chemical Engineering |
english |
Nanoscience, Materials and Processes: Chemical Technology at the Frontier |
Subjects |
ADVANCED THERMODYNAMICS AND MOLECULAR SIMULATION |
Contents |
IDENTIFYING DATA | 2013_14 |
Subject | ADVANCED THERMODYNAMICS AND MOLECULAR SIMULATION | Code | 20705203 | |||||
Study programme |
|
Cycle | 2nd | |||||
Descriptors | Credits | Type | Year | Period | ||||
6 | Optional | Only annual |
Competences | Learning outcomes | Contents |
Planning | Methodologies | Personalized attention |
Assessment | Sources of information | Recommendations |
Topic | Sub-topic |
1. Thermodynamic Postulates | |
2. Classical mechanics and quantum mechanics. Statistical Mechanics | |
3. The Monte Carlo technique. | Importance sampling Metropolis algorithm Basic Monte Carlo algorithm Trial moves |
4. Monte Carlo simulation in different ensembles | Microcanconical Isothermal-isobaric Grand canonical |
4. Molecular dynamics | Intergration of the equations of motion Estimation of statistical information |