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Advanced Course on Molecular simulation of fluids: Fundamentals and industrial applications


Technical University of Denmark


General course objectives:
Molecular simulation has evolved as a very powerful tool for accurate calculation of structure and properties of complex chemical systems. Properties include thermodynamic, mechanical, rheological, electrical and many others. The unprecedented increase of computing power at affordable price has made molecular simulation very popular in chemical and process engineering research and industrial practice.

Learning objectives:
A student who has met the objectives of the course will be able to:
  • Understand the fundamentals of statistical mechanics, statistical ensembles, intermolecular potentials
  • Undertand the principles of Monte Carlo simulation, Molecular Dynamics simulation, Molecular Mechanics, Coarse grained models.
  • Modelling of complex chemical systems in single and mixed phases
  • Perform phase equilibria simulation using phase equilibria Gibbs ensemble and extended ensemble methods
  • Perform chemical potential calculations and elementary Monte Carlo moves for chain molecules, polymers, biomolecules etc
  • Predict thermophysical properties (i.e., density, compressibility, fugacity, etc.) using molecular dynamics methods
  • Apply various methods for different engineering applications such as: gas solubility in polymers; molecular design of gas separation membranes; modeling of mixed matrix membranes; metal-organic frameworks; Ionic liquids; hydrate phase equilibria.
  • Use of LAAMPS or GROMACS

Contents:
Course content: The course will provide the participants with a knowledge of fundamental principles of statistical mechanics and thermodynamics, of how to link microscopic phenomena with macroscopic properties and of how to model complex chemical systems in single or mixed phases Fundamentals: Introduction to statistical mechanics, statistical ensembles, intermolecular potentials, Monte Carlo simulation, Molecular Dynamics simulation, Molecular Mechanics, Coarse grained models. Advanced simulation techniques: Efficient calculation of phase equilibria (Gibbs ensemble and extended ensemble simulations), calculation of chemical potential, elementary Monte Carlo moves for chain molecules, polymers, biomolecules etc. Applications: Prediction of thermophysical properties (i.e., density, compressibility, fugacity, etc.); Phase equilibria of pure fluids and mixtures; Gas solubility in polymers; Molecular design of gas separation membranes; Modeling of mixed matrix membranes; Metal organic frameworks; Ionic liquids; Hydrate phase equilibria. Prerequisites: The course is intended for advanced Master students and PhD students in Chemical Engineering, Materials Science or Chemistry. Post-docs or industry professionals are welcome. Good knowledge of Physical Chemistry and / or Chemical Thermodynamics, and of Numerical Methods is needed. The course will be of relevance to researchers involved in molecular modeling, molecular thermodynamics, material design and physical chemistry of fluids. People involved in process design will benefit from it.

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Course organizer
Georgios
Place/Venue
Anker Engelunds Vej 1
City
2800 Kgs. Lyngby
Country
Denmark
Workload
7.5
Link
http://kurser.dtu.dk/course/28989