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21550 Computermodellering i kemi
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Danish title: Computermodellering i kemi
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Language: English
Credit points: 7,5 |
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Prerequisite: 01030 / 01031 . 21262 . 21390
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Desirable: 21215 . 23110 . 36263
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Recommended semester: 5th semester or later
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Scope and form: Lectures and exercises (Computer Lab)
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Examination: Evaluation of report (13-scale)
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Participant limitation: max. 20
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Remarks: This course forms together with the courses in statistical and irreversible thermodynamics (21468), 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.
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| Contact person: | Günther H.j. Peters, Building 206, Tel. +45 4525 2486, email ghp@kemi.dtu.dk |
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URL: http://www.kemi.dtu.dk/kurser/21550/
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Department: Department of Chemistry
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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.
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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.
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