| Type: | Ph.D.-level, Open University
Language: English |
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Previous course: C2222
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No credit points with: C2220/C2221,C2222
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Prerequisite: C2200/21061
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Recommended semester: 5th semester
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Scope and form: 2 modules, lecturing, student lectures, home exercises and group work with final report.
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Examination: Evaluation of report and oral presentation Report (3/4) and oral presentation (1/4). Home exercises should be approved. (13-scale)
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| Contact person: | Flemming Yssing Hansen, Building 206, Tel. +45 4525 2465, email flemming@kemi.dtu.dk |
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Department: Department of Chemistry
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Aim: To extend the understanding of relations between molecular structure and dynamics and the thermodynamic properties and enable the students to replace and supplement measured data for substance properties with theoretically calculated properties.
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Contents: Basic axioms, introduction of the ensemble concept, partition functions and their application to the calculation of thermodynamic functions. The use of spectroscopic data for the calculation of thermodynamic functions of gases and equilibrium constants for gas phase reactions. The crystalline state, Einstein and Debye models. The liquid state and its structural theory. Kinetic gas theory and calculations of transport coefficients (diffusion, viscosity, heat conductance). Time correlation functions and their relation to transport coefficients. Phase transitions. Fluid mechanics, continuity equations and invariants.
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