| 26250 Computermodelling in Chemistry |
| Danish title: Computermodellering i kemi |
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Language: English ECTS-creditpoints: 10
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| Type: , course at phd level, open university |
| Recommended semester: 4th -7th semester |
| Scope and form: Lectures and exercises (Computer Lab) |
| Evaluation: Approval of coursework/reports
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| Examination: 13-scale |
| Previous course: 21550 |
| Prerequisites: 01030 / 01031.21262 / 26220.21390 / 26500 |
| Preferred prerequisites: 21215 / 26124.23110 / 26400.36263 |
| No credit points with: 21550 |
| Participant limitation: Max. 20 |
| Aim: To provide the students with a basic introduction to computer simulation techniques used to model molecular systems and molecular interactions. This understanding will enable them to apply, evaluate and develop simulation programs for the solution of relevant problems in chemistry, chemical engineering, physics and biology. |
| Contents: Monte Carlo- and molecular dynamics simulation techniques (probability distributions, integration schemes, different thermodynamic ensembles, thermostats). Molecular mechanics methods to develop force fields (energy minimization, optimisation of force constants). Analysis of computer simulation results: thermodynamic properties, molecular structure, vibrational spectra, pair distribution function, structure factor, phase transitions, fluctuations, critical phenomena, transport coefficients, time correlation functions. Comparison with experimental results. To support the learning and understanding of the theory given in the lectures, there will be hands-on exercises, where the participants will have the opportunity to modify existing programs and develop smaller programs themselves. |
Remarks: This course forms together with the courses in advanced physical chemistry (26235), physical chemistry of interfaces (21480*) and physical chemistry of biological systems (21495*) a natural unity, which provides the molecular basis for the thermodynamic description of equilibrium and non-equilibrium systems. The course further provides a background for studies of chemical engineering, catalysis, surface chemistry, polymer chemistry, biological chemistry, and biochemistry.
* is not offered from 2001. |
| Contact: Günther H.j. Peters, building 206, (+45) 4525 2486, ghp@kemi.dtu.dk |
| Department: 026 Department of Chemistry |
| Course URL: http://www.kemi.dtu.dk/kurser/26250/ |
| Updated: 25-06-2001 |
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