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  • Title: Orientational ordering transitions of semiflexible polymers in thin films: a Monte Carlo simulation.
    Author: Ivanov VA, Rodionova AS, An EA, Martemyanova JA, Stukan MR, Müller M, Paul W, Binder K.
    Journal: Phys Rev E Stat Nonlin Soft Matter Phys; 2011 Oct; 84(4 Pt 1):041810. PubMed ID: 22181168.
    Abstract:
    Athermal solutions (from dilute to concentrated) of semiflexible macromolecules confined in a film of thickness D between two hard walls are studied by means of grand-canonical lattice Monte Carlo simulation using the bond fluctuation model. This system exhibits two phase transitions as a function of the thickness of the film and polymer volume fraction. One of them is the bulk isotropic-nematic first-order transition, which ends in a critical point on decreasing the film thickness. The chemical potential at this transition decreases with decreasing film thickness ("capillary nematization"). The other transition is a continuous (or very weakly first-order) transition in the layers adjacent to the hard planar walls from the disordered phase, where the bond vectors of the macromolecules show local ordering (i.e., "preferential orientation" along the x or y axes of the simple cubic lattice, but no long-range orientational order occurs), to a quasi-two-dimensional nematic phase (with the director at each wall being oriented along either the x or y axis), while the bulk of the film is still disordered. When the chemical potential or monomer density increase, respectively, the thickness of these surface-induced nematic layers grows, causing the disappearance of the disordered region in the center of the film.
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