SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 6: Poster Session II

CPP 6.15: Poster

Dienstag, 28. September 2021, 17:30–19:30, P

Establishment of a workflow and comparison of scattering data driven molecular dynamics simulations for two water models — •Veronika Reich1, Sebastian Busch1, and Martin Müller21German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany — 2Institute of Materials Physics, Helmholtz-Zentrum Hereon, German Engineering Materials Science Centre (GEMS) and Heinz Maier-Leibnitz Zentrum (MLZ)

Molecular dynamics simulations are increasingly used to evaluate scattering data. For many systems, reliable force fields are available that yield simulations which are compatible with the measured data. For many other systems, however, the agreement between simulation and experiment is not satisfactory yet. In this work, we aim to couple measured and simulated data on the example of different liquid water models in order to optimize force fields.

Two water models, TIP3P and TIP4P/2005, were first simulated by molecular dynamics simulations with the program LAMMPS and further the program SASSENA was used to calculate the corresponding scattering signals. The outcomes were compared to already existing experimental data and changes in the underlying force fields where evaluated in terms of their impact on the behaviour of the simulation.

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