Density functional theory for hard uniaxial particles: Complex ordering of pear-shaped and spheroidal particles near a substrate
| Autor: | Philipp W. A. Schönhöfer, Gerd E. Schröder-Turk, Matthieu Marechal |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Condensed matter physics Monte Carlo method General Physics and Astronomy Tapering 02 engineering and technology Substrate (electronics) 021001 nanoscience & nanotechnology 01 natural sciences Condensed Matter::Soft Condensed Matter Colloid Lamellar phase 0103 physical sciences Molecule Particle Density functional theory Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology |
| Zdroj: | The Journal of chemical physics. 148(12) |
| ISSN: | 1089-7690 |
| Popis: | We develop a density functional for hard particles with a smooth uniaxial shape (including non-inversion-symmetric particles) within the framework of fundamental measure theory. By applying it to a system of tapered, aspherical liquid-crystal formers, reminiscent of pears, we analyse their behaviour near a hard substrate. The theory predicts a complex orientational ordering close to the substrate, which can be directly related to the particle shape, in good agreement with our simulation results. Furthermore, the lack of particle inversion-symmetry implies the possibility of alternating orientations in subsequent layers as found in a smectic/lamellar phase of such particles. Both theory and Monte Carlo simulations confirm that such ordering occurs in our system. Our results are relevant for adsorption processes of asymmetric colloidal particles and molecules at hard interfaces and show once again that tapering strongly affects the properties of orientationally ordered phases. |
| Databáze: | OpenAIRE |
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