Polymer brushes in cylindrical pores: simulation versus scaling theory

The structure of flexible polymers endgrafted in cylindrical pores of diameter D is studied as a function of chain length N and grafting density sigma, assuming good solvent conditions. A phenomenological scaling theory, describing the variation of the linear dimensions of the chains with sigma, is developed and tested by molecular dynamics simulations of a bead-spring model. Different regimes are identified, depending on the ratio of D to the size of a free polymer N(3/5). For D>N(3/5) a crossover occurs for sigma=sigma*=N(-6/5) from the "mushroom" behavior (R(gx)=R(gy)=R(gz)=N(35)) to the behavior of a flat brush (R(gz)=sigma(1/3)N,R(gx)=R(gy)=sigma(-1/12)N(1/2)), until at sigma**=(D/N)3 a crossover to a compressed state of the brush, R(gz)=D,R(gx)=R(gy)=(N(3)D/4sigma)(1/8)