Hauptseminar Porous Media SS 2021/atomistic MD force fields

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Date
TBA"TBA" contains an extrinsic dash or other characters that are invalid for a date interpretation.
Time
TBA
Topic
Force fields for atomistic molecular dynamics
Speaker
TBD
Tutor
Henrik Jäger

Contents

The study of the thermodynamic and dynamic properties of typical fluids often prohibits a treatment on first principles due to the required time and length scales. Therefore, an often reasonable approximation is to treat the system as classically behaving particles that obey Newton's equations of motion. This requires the definition of a potential energy function and corresponding parameter sets for all interactions. The entity of these information is referred to as a "force field".

In this seminar, the treatment of the different potential energy contributions and their underlying theories should be introduced. Furthermore, the approaches to obtain the parameters sets and the limitations of different force fields should be discussed in the context of obtaining physical quantities from computer simulations and comparison with experimental and ab-initio data.

Main points to be discussed

  • Introduction to classical force fields
  • How to parametrize force fields
  • Input from ab-initio calculations
  • Transferability of force fields
  • QM/MM
  • Performance and comparison to ab-initio

Literature

  • Miguel A. González.
    Force fields and molecular dynamics simulations.
    JDN 12:169–200, 2011.
    [PDF] (1.1 MB) [DOI]
  • William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein.
    Comparison of simple potential functions for simulating liquid water.
    The Journal of Chemical Physics 79(2):926–935, 1983.
    [PDF] (721 KB) [DOI]
  • B Smit.
    Phase diagrams of Lennard-Jones fluids.
    The Journal of Chemical Physics 96(11):8639–8640, 1992.
    [PDF] (221 KB) [DOI]
  • Felix Sedlmeier, Dominik Horinek, Roland R. Netz.
    Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study.
    Journal of the American Chemical Society 133(5):1391-1398, 2011.
    [PDF] (1.7 MB) [DOI]
  • Dirk Bakowies, Walter Thiel.
    Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches.
    The Journal of Physical Chemistry 100(25):10580-10594, 1996.
    [PDF] (549 KB) [DOI]
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