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Capillary Nematization of Semiflexible Polymers
Author(s) -
Egorov Sergei A.,
Milchev Andrey,
Binder Kurt
Publication year - 2017
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201600036
Subject(s) - liquid crystal , monomer , polymer , isotropy , planar , persistence length , work (physics) , chemical physics , materials science , molecular dynamics , capillary action , chemistry , condensed matter physics , thermodynamics , computational chemistry , optics , physics , computer graphics (images) , computer science , composite material
Semiflexible polymers under good solvent conditions confined by two planar parallel repulsive walls are investigated for a wide range of monomer concentrations and distances between the walls, for a case where persistence length and contour length of the macromolecules are almost equal. Chain conformations and local nematic ordering near the walls are studied by both molecular dynamics methods and density functional theory, putting it in perspective with the recent work where the isotropic phase of semiflexible polymer solutions in the vicinity of a single repulsive wall in semi‐infinite geometry is considered. Profiles of the total density of monomers as well as densities of end‐ and middle‐monomers and also the local orientational order parameter across the slit are computed. For small distances between the walls, the increase of monomer density causes a gradual onset of nematic order without a sharp transition while for large distances between the walls a first‐order “capillary nematization” transition is found at a monomer concentration somewhat smaller than needed for the onset of nematic order in the bulk. A brief comparison with related treatments for other models is made.