
26236 
26236 Advanced Physical Chemistry    Danish title:  Videregående fysisk kemi  Language:   Point( ECTS )  5  Course type:  MSc   Technological specialization course, MSc. Eng., Advanced and Applied Chemistry


 E5B (Wed 1317)
 Location:  Campus Lyngby  Scope and form:  Lectures, problem sessions, home work, group work  Duration of Course:  13 weeks   E5B  Type of assessment:   Aid:   Evaluation:   Previous Course:  26235  Qualified Prerequisites:  ,

General course objectives:
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.Learning objectives:
A student who has met the objectives of the course will be able to:
 Explain the content of the basic axioms in statistical
mechanics and the significance of ensembles.
 Explain the connection between thermodynamic functions and the
partition function.
 Determine the partition function for simple systems that are
described by quantum mechanics and by classical mechanics.
 Determine the partition function for any system that is
described by classical mechanics.
 Explain the deeper meaning of the entropy on the basis of an
atomic description of thermodynamic systems.
 Calculate thermodynamic functions for ideal gasses of monatomic
and polyatomic molecules and the equilibrium constant for chemical
equilibrium in the gas phase.
 Explain the description of chemical elementary reactions on an
atomic level.
 Explain the background for and meaning of potential energy
surfaces.
 Calculate rate constants for bimolecular reactions based on the
transition state theory.
 Calculate rate constants for unimolecular reactions at a given
total energy and at a given temperature.
 Explain the influence of the solvent, when a chemical reaction
takes place in the condensed phase.
Content:
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. 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
bimolecular reactions. Interpretation of the activation energy.
Theory for reactions in solution. Experimental techniques in the
microscopic description of chemical reactions, including
femtosecond chemistry.CourseLiterature:
N.E. Henriksen and F.Y. Hansen, Theories of Molecular Reaction
Dynamics (Oxford University Press) and notes on statistical
mechanics.Remarks:
The course gives the molecular foundation for thermodynamics and
reaction kinetics. It includes a general part, statistical
mechanics, which provides the connection between a thermodynamic
macroscopic description and a molecular microscopic description of
equilibrium and nonequilibrium 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.Responsible: , Lyngby Campus, Building 206, Ph.
(+45) 4525 2029 ,
neh@kemi.dtu.dkDepartment:  26 Department of
Chemistry  Registration Sign up:  At CampusNet 
Last updated: 29. april, 2014 No result







