Thermodynamics of the Adsorption of Flexible Polymers on Nanowires

TL;DR

This paper uses advanced simulations to explore how flexible polymers adsorb onto nanowires, revealing various structural phases and transitions influenced by temperature and nanowire properties.

Contribution

It provides a comprehensive hyperphase diagram of polymer nanowire adsorption, highlighting the influence of nanowire parameters on polymer conformations and phase stability.

Findings

Identification of multiple polymer phases including droplets and tubelike structures

Dependence of phase stability on temperature and nanowire properties

Use of microcanonical analysis to classify structural transitions

Abstract

Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical analyses to investigate structural transitions of the polymer and discuss their dependence on the temperature and on model parameters such as effective wire thickness and attraction strength. The result is a complete hyperphase diagram of the polymer phases, whose locations and stability are influenced by the effective material properties of the nanowire and the strength of the thermal fluctuations. Major structural polymer phases in the adsorbed state include compact droplets attached to or wrapping around the wire, and tubelike conformations with triangular pattern that resemble ideal boron nanotubes. The classification of the transitions is performed by microcanonical inflection-point analysis.