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Molecular Electron Density Distribution and the X-ray Diffraction Patterns of Smectic A Liquid Crystals - A Simulation Study.

X-ray diffraction (XRD) is one of the most important methods to assess the long range translational order in smectic A (SmA) liquid crystals. Nevertheless, the knowledge about the influence of the molecular electron density distribution (MEDD) on the XRD pattern is rather limited because it is not possible to vary the orientational order, the translational order and the MEDD independently in an experiment. We here present a systematic simulation study in which we examine this effect and show that the MEDD indeed has a major impact on the general appearance of the XRD pattern. More specifically, we find that the smectic layer peaks and the intensity ratios thereof strongly depend on the width of the MEDD. The classic approach by Leadbetter et al. to determine the smectic translational order parameter 𝛴 from XRD intensities works if the MEDD is quite narrow. In all other cases the influence of the MEDD has to be taken into account.