| Educational guide School of Chemical Engineering |
english |
| Chemical Engineering (2011) |
 Subjects |
| THERMODYNAMICS AND MOLECULAR SIMULATION |
| Contents |
| IDENTIFYING DATA | 2012_13 |
| Subject | THERMODYNAMICS AND MOLECULAR SIMULATION | Code | 20685114 | |||||
| Study programme |
|
Cycle | 2nd | |||||
| Descriptors | Credits | Type | Year | Period | ||||
| 3 | Compulsory | First | 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 |
