Module Description

Module: Molecular Modeling and Computational Fluid Dynamics

Courses:

TitleTypeHrs/WeekPeriod
Computational Fluid Dynamics - Exercises in OpenFoamRecitation Section (small)1Summer Semester
Computational Fluid Dynamics in Process EngineeringLecture2Summer Semester
Statistical Thermodynamics and Molecular ModellingLecture2Summer Semester

Module Responsibility:

Prof. Michael Schlüter

Admission Requirements:

None

Recommended Previous Knowledge:

  • Mathematics I-IV
  • Basic knowledge in Fluid Mechanics
  • Basic knowledge in chemical thermodynamics

Educational Objectives:

Professional Competence

Theoretical Knowledge

After successful completion of the module the students are able to

  • explain the the basic principles of statistical thermodynamics (ensembles, simple systems) 
  • describe the main approaches in classical Molecular Modeling (Monte Carlo, Molecular Dynamics) in various ensembles
  • discuss examples of computer programs in detail,
  • evaluate the application of numerical simulations,
  • list the possible start and boundary conditions for a numerical simulation.
Capabilities

The students are able to:

  • set up computer programs for solving simple problems by Monte Carlo or molecular dynamics,
  • solve problems by molecular modeling,
  • set up a numerical grid,
  • perform a simple numerical simulation with OpenFoam,
  • evaluate the result of a numerical simulation.

Personal Competence

Social Competence

The students are able to

  • develop joint solutions in mixed teams and present them in front of the other students,
  • to collaborate in a team and to reflect their own contribution toward it.
Autonomy

The students are able to:

  • evaluate their learning progress and to define the following steps of learning on that basis,
  • evaluate possible consequences for their profession.

ECTS-Credit Points Module:

6 ECTS

Examination:

Oral exam

Workload in Hours:

Independent Study Time: 110, Study Time in Lecture: 70


Course: Computational Fluid Dynamics - Exercises in OpenFoam (Recitation Section (small))

Lecturer:

Michael Schlüter

Language:

English

Period:

Summer Semester

Content:

  • generation of numerical grids with a common grid generator
  • selection of models and boundary conditions
  • basic numerical simulation with OpenFoam within the TUHH CIP-Pool

Literature:

OpenFoam Tutorials (StudIP)


Course: Computational Fluid Dynamics in Process Engineering (Lecture)

Lecturer:

Michael Schlüter

Language:

English

Period:

Summer Semester

Content:

  • Introduction into partial differential equations
  • Basic equations
  • Boundary conditions and grids
  • Numerical methods
  • Finite difference method
  • Finite volume method
  • Time discretisation and stability
  • Population balance
  • Multiphase Systems
  • Modeling of Turbulent Flows
  • Exercises: Stability Analysis 
  • Exercises: Example on CFD - analytically/numerically 

Literature:

Paschedag A.R.: CFD in der Verfahrenstechnik: Allgemeine Grundlagen und mehrphasige Anwendungen, Wiley-VCH, 2004 ISBN 3-527-30994-2.

Ferziger, J.H.; Peric, M.: Numerische Strömungsmechanik. Springer-Verlag, Berlin, 2008, ISBN: 3540675868.

Ferziger, J.H.; Peric, M.: Computational Methods for Fluid Dynamics. Springer, 2002, ISBN 3-540-42074-6


Course: Statistical Thermodynamics and Molecular Modelling (Lecture)

Lecturer:

Sven Jakobtorweihen

Language:

English

Period:

Summer Semester

Content:

  • Some lectures will be carried out as computer exercises
  • Introduction to Statistical Mechanics
  • The ensemble concept
  • The classical limit
  • Intermolecular potentials, force fields
  • Monte Carlo simulations (acceptance rules) (Übungen im Rechnerpool) (exercises in computer pool)
  • Molecular Dynamics Simulations (integration of equations of motion, calculating transport properties) (exercises in computer pool)
  • Molecular simulation of Phase equilibria (Gibbs Ensemble)
  • Methods for the calculation of free energies

Literature:

Daan Frenkel, Berend Smit: Understanding Molecular Simulation, Academic Press

M. P. Allen, D. J. Tildesley: Computer Simulations of Liquids, Oxford Univ. Press 

A.R. Leach: Molecular Modelling - Principles and Applications, Prentice Hall, N.Y.

D. A. McQuarrie: Statistical Mechanics, University Science Books

T. L. Hill: Statistical Mechanics , Dover Publications