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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 48: Data Driven Materials Science: Big Data and Work Flows – Microstructure-Property-Relationships (joint session MM/CPP)
CPP 48.6: Talk
Thursday, March 30, 2023, 11:45–12:00, SCH A 251
Enhancing molecular dynamics simulations of water in comparison to neutron scattering data with algorithms — •Veronika Reich1, Luis Carlos Pardo2, Martin Müller3, and Sebastian Busch1 — 1GEMS at Maier-Leibnitz Zentrum, Helmholtz-Zentrum hereon, 85748 Garching, Germany — 2Departament de Física Escola d'Enginyeria de Barcelona Est Universitat Politècnica de Catalunya, 08019 Barcelona, Spain — 3Helmholtz-Zentrum hereon, 21502 Geesthacht, Germany
The structure and dynamics of materials can be studied on the atomic level with neutron and X-ray scattering experiments as well as molecular dynamics (MD) simulations. We connect experimental data with MD simulations to further enhance the simulations and obtain forcefields that are able to reproduce the measured structure and dynamics.
On the example of water, we established a workflow of running MD simulations in the program LAMMPS, calculating X-ray and neutron scattering data with the program Sassena, and comparing the diffractograms and incoherent intermediate scattering functions to already published experimental data.
The agreement between computed scattering curves and experimental data was optimized with algorithms to obtain a set of parameters that can simultaneously reproduce the real nanoscopic structure and dynamics of water probed by the neutron and X-ray scattering experiments.
This scheme is highly adaptable to different MD simulations of various models.