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$Crystallization of Proteins on Chip by Microdialysis for In Situ X-ray Diffraction Studies$

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Molecular Electron Density Distribution and X-Ray Diffraction Patterns of Smectic A Liquid Crystals - A Simulation

Christian Haege¹, Stefan Jagiella¹, Frank Giesselmann¹

¹Institute of Physical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|July 31, 2019

Summary

Molecular electron density distribution significantly impacts X-ray diffraction patterns in smectic A liquid crystals. This finding is crucial for accurately determining translational order parameters from experimental data.

Keywords:

X-ray diffraction liquid crystals molecular dynamics order parameter smectic translational order

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Area of Science:

Materials Science
Condensed Matter Physics
Crystallography

Background:

X-ray diffraction (XRD) is vital for analyzing translational order in smectic A (SmA) liquid crystals.
The effect of molecular electron density distribution (MEDD) on XRD patterns is not well understood due to experimental limitations.

Purpose of the Study:

To systematically investigate the influence of MEDD on XRD patterns in SmA liquid crystals through simulations.
To clarify how MEDD affects the interpretation of XRD data for liquid crystal order.

Main Methods:

Computational simulations were employed to model XRD patterns.
The study systematically varied parameters related to MEDD.

Main Results:

MEDD significantly alters the overall appearance of XRD patterns.
Smectic layer peaks and their intensity ratios are highly sensitive to the width of the MEDD.
The applicability of the Leadbetter et al. method for determining translational order is contingent on narrow MEDD.

Conclusions:

MEDD is a critical factor influencing XRD patterns in SmA liquid crystals.
The standard method for calculating translational order requires accounting for MEDD, especially when it is broad.
Future analyses of liquid crystal XRD data must consider the MEDD's impact.