From idealised to predictive models of liquid crystals

ABSTRACT

A brief review and personal perspective of modelling and simulations of liquid crystals and of how this has dramatically changed over the years, from idealised lattice to molecular level and now to predictive atomistic models.

Graphical Abstract

KEYWORDS:

• Modelling
• computer simulations
• atomistic molecular dynamics
• lattice models
• Gay-Berne models
• predictive simulations perspectives

Acknowledgments

I would like to thank at least some of the many friends and colleagues in Bologna that I have not already cited in the text, and that, over the years, have shared my passion for liquid crystals, computer simulations and the spectroscopic techniques, like ESR, NMR, Fluorescence Depolarization, used to study them, and in particular: Alberto Arcioni, Corrado Bacchiocchi, Sigismondo Boschi, Carlo Fava, Renato Ferreira, Manuele Lamarra, Isabella Miglioli, Franco Semeria, Francesco Spinozzi, Sai Preeti Gouripeddi, Riccardo Tarroni, Ilaria Vecchi.

I am grateful to EU for funding a number of collaborative projects with leading European Groups and in particular for the support from grant EXTMOS (EXTended Model of Organic Semiconductors) EU-H2020– 646176. I also wish to thank Italian MIUR for PRIN 2015XJA9NT (Molecular Organization in Organic Thin Films via Computer Simulation of their Fabrication Processes) for financial support. Last but not least, I would like to take this opportunity to thank my wife Nicoletta for her patience and support while I was playing with molecules and liquid crystals.

Disclosure statement

No potential conflict of interest was reported by the author.

Additional information

Funding

This work was supported by the Horizon 2020 Framework Programme [EU-H2020– 646176]; Ministero dell’Istruzione, dell’Università e della Ricerca [PRIN 2015XJA9NT].