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Statistical Thermodynamics for Chemical Engineering


Technical University of Denmark


General course objectives:
The goal of this course is the direct theoretical calculation of physical (bulk, macroscopic) properties based on first-principles, statistical mechanics considerations. The course will enable students to derive equations (of state) for simple and complex fluids from statistical mechanics formalism. It will give insight into current advanced equations of state based on molecular thermodynamics – such as SAFT. Computer simulation will also be covered in the course.

Learning objectives:
A student who has met the objectives of the course will be able to:
  • Recall relevant macroscopic thermodynamic properties and relations
  • Acquire mathematical tools, including graph theory, relevant to statistical mechanics
  • Apply the relevant equilibrium ensemble in a given situation
  • Derive partition functions for the various ensembles
  • Obtain ideal gas and chemical equilibrium properties from partition functions
  • Apply the virial equation to obtain properties for non-ideal gases
  • Derive distribution functions for liquids
  • Derive various liquid theories based on the distribution function
  • Compare these various theories for liquids
  • Obtain properties of real fluids based on perturbation theories
  • Recognize the relation between perturbation theories and molecular-based equations of state such as SAFT
  • Carry out Monte Carlo simulations of simple fluids

Contents:
1. Review of Thermodynamics; 2. Mathematics Preliminaries; 3. Equilibrium Ensembles; 4. Classical Partition Functions; 5. Ideal Gases; 6. Chemical Reaction Equilibria; 7. Non-ideal Gases, Virial Equation; 8. Distribution function theories of liquids, Ornstein-Zernike equation; 9. Graph theory, fugacity and density expansions, Percus-Yevick equation; 10. Perturbation theories; 11. Molecular-based equations of state, SAFT; 12. Introduction to computer simulation; 13. Special Topics – statistical thermodynamics of chain molecules; statistical thermodynamics of electrolytes (Debye-Hückel, Mean Spherical Approximation) Required: D.A. McQuarrie, Statistical Mechanics, Harper and Row, New York, 1976. Recommended: M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids

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Course organizer
Nicolas Smit
Place/Venue
Anker Engelunds Vej 1
City
2800 Kgs. Lyngby
Country
Denmark
Workload
5
Link
http://kurser.dtu.dk/course/28917