Thermodynamics of the adsorption of flexible polymers on nanowires

Vogel, Thomas; Gross, Jonathan; Bachmann, Michael

doi:10.1063/1.4913959

Title: Thermodynamics of the adsorption of flexible polymers on nanowires

Journal Article · Mon Mar 09 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4913959· OSTI ID:1233165

^[1];

^[2]; Bachmann, Michael ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. Leipzig, Leipzig (Germany); The Univ. of Georgia, Athens, GA (United States)
The Univ. of Georgia, Athens, GA (United States); Univ. Federal de Mato Grosso, Mato Grosso (Brazil); Univ. Federal de Minas Gerais, Minas Gerais (Brazil)

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. In conclusion, the classification of the transitions is performed by microcanonical inflection-point analysis.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 1207437; SFB/TRR 102; 402091/2012-4; AC52-06NA25396

OSTI ID:: 1233165

Report Number(s):: LA-UR-14-27917; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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