Simulated anchoring of a nematic liquid crystal at a polymer surface

Liquid-crystal anchoring at a polymer surface arises from interactions at several different length scales. At the molecular level, a liquid-crystal molecule may tend to align with the substrate polymer chain, while at the nanometer length scale grooves can exist that arise from the periodic repeat structure of a polymer chain or from nanometer-scale undulations due to surface stresses. On a still longer scale there is the secondary effect of grooves or surface inhomogeneities. We have performed a total of more than 900 ns of atomistic molecular dynamics simulations in order to study the relative importance of the molecular-level interaction and the topography of the polymer surface in liquid-crystal anchoring. Substrates were constructed in which grooves were induced along a direction perpendicular to the constituent molecular chains. In the results presented for the case of 32 5CB molecules on a poly(vinyl alcohol) substrate, the liquid-crystal director orientation appeared to be determined principally by the substrate chain orientation. Only for the deepest grooves did the director align along the grooves and perpendicular to the substrate molecular chain direction.