| Type: | Open University
Language: Danish |
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Prerequisite: 21262/36250. 91764
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Desirable: 21550
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Recommended semester: 6th semester or later
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Scope and form: Exercises in computerlab., and lectures
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Examination: No Exam in the exam period Carry out aat the computer exercises, and give a short oral presentation about the results from one of the exercises (Pass/fail)
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Participant limitation: min. 5 max. 20
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Remarks: The course will take four whole days, and the main emphasis will be on computer exercises with lectures. Supervision in computer lab. will be given in English and Danish, and the lectures will be in English. The course is both for Ph.D.-students and Master of Science students in the last half of their studies.
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| Contact person: | Svava Osk Jonsdottir, Building 206, Tel. +45 4525 2383, email svava@kemi.dtu.dk |
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Department: Department of Chemistry
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Aim: The use of molecular simulations has become very popular in the field of applied thermodynamics. This course aims to inform the participants about the methods developed in this field during the last 10 years, and the possibilities for the application of these methods.
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Contents: Use of molecular simulation techniques, like Monte Carlo, Molecular Dynamics and Molecular Mechanics, within the field of aplied thermodynamics will be discussed. An overwiew will be given about different properties which can be calculated with these methods, like phase equilibria, transport properties and adsorption. Especially, the use of these techniques for predicting phase equilibria will be discussed in greater detail. The computer exercises are focused on the calculation of vapor-liquid equilibria using molecular mechanics calculations, and the Gibbs Ensemble Monte Carlo (GE-MC) method. In addition the underlying models, energy functions, which are used by the molecular modelling programs to simulate the chemistry of the system of interest, will be discussed. These models describe the behavior of the moleculars and their interaction with one another and the environment.
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