Self-organisation of fullerene-containing conical supermesogens
Stavros D Peroukidis1, Alexandros G Vanakaras1, Demetri J Photinos1
1Department of Materials Science, University of Patras, Patras, 26504, Greece. a.g.vanakaras@upatras.gr.
Soft Matter
|September 10, 2020
Summary
A molecular model explains the liquid crystal phases of conical fullerenomesogens. Computational methods and experimental data align, showing phase stability depends on molecular interactions.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Fullerenomesogens are molecules with fullerene units and mesogenic properties.
- Understanding their liquid crystal phases (mesomorphism) is crucial for materials applications.
Purpose of the Study:
- To develop a molecular model for describing the mesomorphism of conical fullerenomesogens.
- To compare computational predictions with experimental observations.
Main Methods:
- Utilized a molecular model based on cubic building blocks.
- Employed density functional molecular theory and Monte Carlo computer simulations.
- Analyzed the mesomorphic behavior of the fullerenomesogens.
Main Results:
- The model successfully described the formation of columnar and lamellar mesophases.
- Computational results showed good agreement with experimental data.
- Phase stability was found to be controlled by a parameter representing repulsive interactions.
Conclusions:
- The cubic building block model provides a valid framework for understanding fullerenomesogen mesomorphism.
- Computational simulations can accurately predict the mesomorphic behavior of these complex molecules.
- Molecular interactions, specifically repulsive forces, are key determinants of phase stability.
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