Self-Consistent Field Model Simulations for Statistics of Amorphous Polymer Chains in Crystalline Lamellar Structures

TL;DR

This study uses self-consistent field model simulations to analyze the statistical properties of amorphous polymer chains in crystalline lamellar structures, revealing the influence of interface constraints and interactions.

Contribution

It introduces a self-consistent field simulation approach to model amorphous polymer chains with interface constraints, highlighting effects on chain statistics.

Findings

Polymer chains experience repulsive potential layers near interfaces.

Impenetrable and incompressible conditions alter chain statistics from ideal models.

Tie subchains follow simple statistical patterns.

Abstract

We calculate statistical properties of amorphous polymer chains between crystalline lamellae by self-consistent field model simulations. In our model, an amorphous subchain is modelled as a polymer chain of which ends are grafted onto the crystal-amorphous interfaces. The crystal-amorphous interfaces are expressed as impenetrable surfaces. We incorporate the interaction between segments to satisfy the incompressible condition for the segment density field. The simulation results show that amorphous polymer chains feel thin potential layers, which are mainly repulsive, near the crystal-amorphous interfaces. The impenetrable and incompressible conditions affect the statistics of polymer chains and the chain statistics becomes qualitatively different from the ideal Gaussian chain statistics without any constraints. We show the effects of the system size and the graft density to statistical quantities. We also show that the tie subchain statistics obey rather simple statistics.