화학공학소재연구정보센터
Macromolecules, Vol.34, No.20, 7121-7126, 2001
What is the distance to the wall in lattice simulations?
Lattice Monte Carlo simulations are widely used to study the effect of walls on the concentration profile in polymer solutions. The scaling theory predicts that the monomer density at a distance x froth the wall, reduced by the bulk density, is proportional to (x/R-g0)(1/t) at low concentrations, and the correlation length replaces R-g0 in the semidilute solution, where R-g0 is the radius of gyration and v is the Flory exponent for the chain dimension. We conducted simulations for long chains on a cubic lattice to find that a positive penetration depth y is needed to see an agreement with the theory. The monomers perceive a theoretical wall at an off-lattice position of y behind the presumed wall on the lattice points. We found y similar to 0.13 of the lattice unit at low concentrations but similar to0.36 in the semidilute solution for athermal chains. For Theta solutions, y was 0.31-0.36 at all concentrations. We ascribe the positive y to uneven chain segment propagation in the chain update in a nonuniform density profile.