SKM 2021 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Poster Session III
CPP 8.27: Poster
Mittwoch, 29. September 2021, 17:30–19:30, P
Made2Reflect: A tool for joint analysis of neutron reflectometry data and Molecular Dynamics Simulations of interfaces — •Nebojša Zec1, Gaetano Mangiapia1, Hanh Vi Lê2, Muriel Rovira Esteva1, Sebastian Busch1, and Jean-François Moulin1 — 1German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ) Helmholtz-Zentrum Hereon Lichtenbergstr. 1, 85747 Garching bei München, Germany — 2SMIS beamline, synchrotron Soleil, L'orme des Merisiers Saint-Aubin, BP 48 91192 Gif-sur-Yvette Cedex
Neutron and X-Ray reflectometry are standard methods for the investigation of thin films and interfaces. Data inversion leading to a structural model is rendered difficult by the well known phase problem. Molecular Dynamics Simulations (MD) are another tool used to study interfaces. MD however has problems of its own: convergence issues and validity of the force fields, to name a few. We show here how jointly using MD and reflectometry can help elucidate details of interfacial structures such as those typically encountered in cell membranes, thin polymer films or electrochemistry. We have developed a Python software tool (Made2Reflect) which makes it easy to extract a scattering length density profile from atomistic MD and compute the corresponding reflectivity curve, thereby taking into account all aspects of the sample as well as the experimental effects such as the instrumental resolution. Actual examples will be shown illustrating that this joint method allows to (in)validate structural hypotheses which cannot be tested by means of any one of the techniques used alone.