Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm

Abstract

,.. " Previous applications of DF theory required asinglechain Monte ', Carlo simulation to be performed within a self-consistent loop. In the current work, a methodology is developed which permits the simulation to be taken out of the iterative loop. Consequently, the calculation of the self-consistent, medium-induced-potential, or field, is decoupled from the simulation. This approach permits different densities, different forms of U~(r), and different wall-polymer interactions to be investigated from a single Monte Carlo simulation. The increase in immense. computational efficiency is DISCLAIMER ~ This repoti was prepared as an account of work

Polymer depletion interaction between two parallel repulsive walls

“…Recent experimental techniques facilitate even the measurement of the depletion force between a wall and a single colloidal particle [5][6][7]. In the context of such solutions confined to thin films and porous materials the geometry of two parallel walls has been extensively studied as a paradigmatic case [8][9][10][11][12][13][14].…”

Self-assembly of polymers in confined geometrics.

“…The compressibility, and, hence, the direct correlation function, was obtained at each density from simulation data 28 for repulsive bead-spring chain melts and fit 21 to a…”

“…This introduces a length scale into the direct correlation function. Previous work 28 has demonstrated that the detailed form of the direct correlation function is not crucial so long as its range and integrated area are fixed. If we assume that c A (|r|) is constant over the range 0≤|r|≤a, then ˜ r (z) has the simple form…”

“…The HNC form of the field is less accurate 28,29 for high density, repulsive interactions than that of the Percus-Yevick (PY) form:…”

Molecular Self-Assembly

“…Functional Theory (DFT) [13]. DFT can be viewed as an alternative to a full, many-chain simulation in which a self-consistent field approximation is made to enhance the efficiency of the calculation.…”