Adding Nonconnected Monomers to Manage the Layering Crystallization of Polymers on Athermal Substrate

H Yang and XZ Cao and B Zhou and YS Liu and CX Wu, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700068 (2018).

DOI: 10.1002/mats.201700068

Layering crystallization of polymers has extensive interests for achieving multifunctional materials with tailored applications. However, it is difficult to form polymer crystal on athermal substrate due to the conformational entropy loss of polymer chains if they are flattened against the substrate surface. Using molecular dynamics (MD) simulations, it is confirmed that layering crystallization of polymers can be intrigued after blending the polymers with nonconnected monomers in between two athermal parallel substrates. The layering crystal area of polymers extends as increasing the bulk volume fraction of nonconnected monomers. It is proposed that the conformational entropy loss of the crystallized polymers is compensated by an increase of the translational entropy of nonconnected monomers. The thickness of the layering crystal of polymers is verified to be targetedly controllable through tuning the bulk volume fraction of nonconnected monomers. This study leads to a simulation and theory basis for the experimental design of thickness-desired layering crystal of polymers without incorporating an enthalpical contribution of polymer-substrate attraction.

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