Condensed Matter Physics, 2013, vol. 16, No. 4, 43004:1-12
DOI:10.5488/CMP.16.43004           arXiv:1312.4416

Title: Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
  J.M. Ilnytskyi (Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine )

I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and oth. The study is focused on the relation between a number of grafted chains, Nch, and the symmetry of the self-assembled bulk phases. Simple space-filling arguments are used first to estimate stability intervals for a rod-like, disc-like and spherulitic conformations in terms of Nch. These are followed by coarse-grained molecular dynamics simulations for both spontaneous and aided self-assembly of LC macromolecules into bulk phases. In spontaneous self-assembly runs, essential coexistence of rod-like and disc-like conformations is observed (via analysis of the histograms for the molecular asphericity) in a broad interval of Nch, which prevents formation of defect-free structures. The use of uniaxial and planar aiding fields is found to improve self-assembly into monodomain phases by promoting conformations of respective symmetry. Strong shape-phase relation, observed experimentally, is indicated also by the simulations by the coincidence of the stability intervals for the respective conformations with those for the bulk phases.

Key words: macromolecules, liquid crystals, self-assembling, molecular dynamics structure effects on order
PACS: 02.70.Ns;61.30.Vx;61.30.Cz;61.30.Gd;

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