Single chain in mean field simulation of flexible and semiflexible polymers: comparison with discrete chain self-consistent field theory

Abstract

Through quantitative free energy analysis, we demonstrate that discrete chain self-consistent field theory (DCSCFT) can serve as an intermediate tool positioned between single chain in mean field simulation and SCFT.

Thin-Film Morphology of Symmetric Six-Arm Star-Shaped Poly(methyl methacrylate)-block-Polystyrene Copolymers

“…The stabilization of this PL-VL morphology is a nontrivial task. Even though the special architecture of the star-shaped BCP is known to promote the VL phase adjacent to the neutral interface, − , the SCFT method adopting the Gaussian chain model cannot capture this feature without utilizing specialized tools beyond the standard model. ,− …”

The depletion thickness in solutions of semi-flexible polymers near colloidal surfaces: analytical approximations

“…The depletion thickness depends on the polymer segment density profile near the colloidal particles. These polymer segment density profiles may be calculated for instance using computer simulations, 10,11 numerical computations [12][13][14] or analytical approximations. [15][16][17] Eisenriegler 15 showed that for ideal polymers the depletion thickness is close to the polymer radius of gyration R g :…”

An extensible density-biasing approach for molecular simulations of multicomponent block copolymers

“…There are a variety of techniques that operate with a finite number of segments, with Single-Chain-in-Mean-Field (SCMF) simulations and discrete chain self-consistent field theory (DCSCFT) as notable examples. 44…”

“…There are a variety of techniques that operate with a finite number of segments, with Single-Chain-in-Mean-Field (SCMF) simulations and discrete chain self-consistent field theory (DCSCFT) as notable examples. 44 As mentioned, this paper is devoted to Monte Carlo sampling: our concern is the process of generating configurations upon the assumption that the number density predicted by SCFT is valid. An in-depth investigation of the strategies presented in this discussion is not included in this work, but we believe these considerations to be important enough to warrant explicit mention.…”