Densest packing of flexible polymers in 2D films

Author:

Pedrosa Clara1ORCID,Martínez-Fernández Daniel1ORCID,Herranz Miguel1ORCID,Foteinopoulou Katerina1ORCID,Karayiannis Nikos Ch.1ORCID,Laso Manuel1ORCID

Affiliation:

1. Institute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM) C/ Jose Gutierrez Abascal 2 , 28006 Madrid, Spain

Abstract

How dense objects, particles, atoms, and molecules can be packed is intimately related to the properties of the corresponding hosts and macrosystems. We present results from extensive Monte Carlo simulations on maximally compressed packings of linear, freely jointed chains of tangent hard spheres of uniform size in films whose thickness is equal to the monomer diameter. We demonstrate that fully flexible chains of hard spheres can be packed as efficiently as monomeric analogs, within a statistical tolerance of less than 1%. The resulting ordered polymer morphology corresponds to an almost perfect hexagonal triangular (TRI) crystal of the p6m wallpaper group, whose sites are occupied by the chain monomers. The Flory scaling exponent, which corresponds to the maximally dense polymer packing in 2D, has a value of ν = 0.62, which lies between the limits of 0.50 (compact and collapsed state) and 0.75 (self-avoiding random walk).

Funder

Ministerio de Ciencia e Innovación

Banco Santander

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference75 articles.

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