Simulation of SAXS patterns of hexa-n-alkoxy-2,3,6,7,10,11-triphenylene mesophase

ABSTRACT

Small-angle X-ray scattering (SAXS) experiments and molecular dynamic modelling of the mesomorphic organisation of hexa-n-pentoxy-2,3,6,7,10,11-triphenylene are reported. Simulated SAXS patterns extracted from molecular dynamic simulations account for the fact that despite a perfect organisation of the columns in a 2D hexagonal array, in most case, SAXS patterns show only the fundamental diffraction peak with a limited number of higher order reflections.

GRAPHICAL ABSTRACT

KEYWORDS:

• Triphenylene
• liquid crystal
• supramolecular organisation
• molecular dynamics
• SAXS

Acknowledgements

Fredrick Kinloch is gratefully acknowledged for help in the synthesis of the hexa-n-pentoxy-2,3,6,7,10,11-triphenylene compound. The authors thank Dr. Philippe Méléard (Ecole Nationale Supérieure de Chimie de Rennes) for help with the SAXS measurements and Dr. Aziz Ghoufi (Institut de Physique de Rennes) for fruitful discussions. This work was granted access to the high performance computing resources of CINES (Montpellier, France) under allocation 2017-A0020805032 awarded by GENCI.

Disclosure statement

No potential conflict of interest was reported by the authors.

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