Journal Article

FZJ-2021-02847

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Zec, N. ; Mangiapia, G. ; Hendry, A. C. ; Barker, R. ; Koutsioubas, A.FZJ* ; Frielinghaus, H.FZJ* ; Campana, M. ; Ortega-Roldan, J. L. ; Busch, S. (Corresponding author) ; Moulin, J.-F.

2021
MDPI Basel

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Please use a persistent id in citations: http://hdl.handle.net/2128/28023  doi:10.3390/membranes11070507

Abstract: We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.

Keyword(s): Polymers, Soft Nano Particles and Proteins (1st) ; Soft Condensed Matter (2nd)

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Contributing Institute(s):

1. JCNS-FRM-II (JCNS-FRM-II)
2. Neutronenstreuung (JCNS-1)
3. JCNS-4 (JCNS-4)
4. Heinz Maier-Leibnitz Zentrum (MLZ)

Research Program(s):

1. 6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ) (POF4-6G4) (POF4-6G4)
2. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)

Experiment(s):

1. KWS-1: Small angle scattering diffractometer (NL3b)
2. MARIA: Magnetic reflectometer with high incident angle (NL5N)

Appears in the scientific report 2021

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