| 26235 Advanced Physical Chemistry |
| Danish title: Videregående fysisk kemi |
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Language: English ECTS-creditpoints: 10, External examination.
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| Type: , course at phd level |
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Exam schedule:
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F2-B (maj 30 2002), E2-B (dec 13 2001) |
| Recommended semester: 4th -7th semester |
| Scope and form: Lectures, problem sessions, student presentations, home work, group work |
| Evaluation: Written exam and oral exam
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| Examination: 13-scale |
| Previous course: 21468.21485 |
| Prerequisites: 26230 / 21263 Mandatory mathematics |
| Aim: To develop an understanding of the relation between a molecular description of matter and thermodynamical properties and reaction kinetics in order to enable the participants to make theoretical calculations of termodynamic properties and chemical reactions, including rate constants. |
| Contents: Basic classical mechanics and quantum mechanics. The ensemble concept, partition functions and their application to the calculation of thermodynamic peoperties. The gas phase and calculation of equilibrium constants for chemical reactions. The crystalline state, Einstein and Debye models. The liquid state. Kinetic gas theory and transportcoefficients. Time correlation functions and their relation to transportcoefficients for condensed phases. Phase transitions. Elementary chemical reactions. Atomic and molecular interactions, potential energy surfaces. Dynamics for uni- and bi- molecular reactions. Transition state theory and calculation of rate constants for uni-(RRKM theory) and bi-molecular reactions. Interpretation of the activation energy. Theory for reactions in solution and on solid surfaces. Experimental techniques in the microscopic description of chemical reactions, including femtosecond chemistry. |
| Remarks: The course gives the molecular foundation for thermodynamics and reaction kinetics. It includesw a general part, statistical mechanics, which provides the connection between a thermodynamic macroscopic description and a molecular microscopic description of equilibrium and non-equilibrium systems as well as systems with chemical reactions. A second part of the course includes a microscopic description of elementary chemical reactions both under conditions with and without thermal equilibrium. The microscopic description is in both cases based on a classical or quantum mechanical description of the dynamics. |
Contact: Flemming Yssing Hansen, building 206, (+45) 4525 2465, flemming@kemi.dtu.dk
Niels Engholm Henriksen, building 206, (+45) 4525 2029, neh@kemi.dtu.dk |
| Department: 026 Department of Chemistry |
| Keywords: Statistical Mechanics, Molecular reaction dynamics, Transition state theory, Partition function, Reaction kinetics |
| Updated: 03-05-2001 |
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