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 | 2020_21 |
Subject | ADVANCED THERMODYNAMICS AND MOLECULAR SIMULATION | Code | 20705203 | |||||
Study programme |
|
Cycle | 2nd | |||||
Descriptors | Credits | Type | Year | Period | ||||
6 | Optional | 1Q |
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 | Boltzmann Distribution Law The ideal gas The non-ideal gas The liquid state |
3. Molecular dynamics | Integration of the equations of motion Estimation of statistical information |
4. The Monte Carlo technique. | Importance sampling Metropolis algorithm Basic Monte Carlo algorithm Trial moves |
5. Monte Carlo simulation in different ensembles | Microcanonical Isothermal-isobaric Grand canonical |