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Instructors: Gabor Rutkai; Prof. Dr. Jadran Vrabec
Event type:
Lecture
Org-unit: Maschinenbau
Displayed in timetable as:
MolSim
Hours per week:
2
Language of instruction:
Englisch
Min. | Max. participants:
- | -
Aim of the event:
Every sensible process optimization requires sufficient amount of input data with respect to the involved materials. Laboratory measurements cannot meet the ever-increasing demand of industrial process design due to high financial costs, necessary time investment, and often unmanageable measuring conditions. Molecular simulation is a way to obtain the required macroscopic properties exclusively from microscopic information. It can target pure substances, mixtures, homogeneous and heterogeneous systems, as well as equilibrium and non-equilibrium processes, and its accuracy is only limited by the underlying molecular interaction model.
A contemporary state of the art simulation yielding relevant results for real fluids can be carried on a personal computer over night.
In this course, You will learn about the most extensively used molecular simulation techniques that is molecular dynamics and Monte Carlo. The lecture will also contain hands-on programming tasks, designed to equip the students with the capability to set up their own simulation code by the end of this course.
Contents:
Introduction to thermodynamics and statistical mechanics
Introduction to programming: C++
General molecular simulation methods: molecular dynamics and Monte Carlo
Energy calculation: molecular interaction models, pair potential, long-range interactions
Tools of the trade: minimum image convention, periodic boundary conditions
Simulation in various ensembles: isobaric-isothermal ensemble, grand-canonical ensemble, Gibbs ensemble
Selection of special simulation scenarios:
- framework to calculate an arbitrary number of static thermodynamic properties of homogeneous phases
- membrane transport as a steady state process
- sorption phenomena
Contact person:
Gábor Rutkai
Thermodynamik und Energietechnik
Universität Paderborn
E4.148
Tel.: 05251/60-4138
Email: grutkai@mail.uni-paderborn.de
Literature:
D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 2002).
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