Tailoring the phase diagram of discotic mesogens

Autor:	Neftalí Morillo, Alejandro Cuetos, Bruno Martínez-Haya
Rok vydání:	2021
Předmět:	Materials science Liquid crystal Chemical physics Mesogen Diagram Monte Carlo method Interaction model General Chemistry Condensed Matter Physics Anisotropy Topology (chemistry) Phase diagram
Zdroj:	Soft Matter. 17:8693-8704
ISSN:	1744-6848 1744-683X
DOI:	10.1039/d1sm00624j
Popis:	The computational modelling of discotic molecules is a central topic in colloid science that is key for the smart design of a broad range of modern functional materials. This work lays out a versatile interaction model capable of exposing the rich mesogenic behaviour of discotics. A single coarse-grained spheroplatelet core framework is employed to generate a variety of pair interaction anisotropy classes, favouring specific relative orientations of the particles (stacked, side-side, crossed, T-shaped). This paves the way for the systematic tailoring of the discotic liquid phase diagram. Monte Carlo simulations are performed for an ensemble of case studies to illustrate the correlation between the topology of the interaction and the formation of stable nematic, smectic and columnar phases, as well as of less common cubatic, uniaxial and biaxial columnar domains.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9df12f845000e7868e7bf240cce82978 https://doi.org/10.1039/d1sm00624j Zobrazit plný text záznamu