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Title: Thermodynamics of the adsorption of flexible polymers on nanowires

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

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. Leipzig, Leipzig (Germany); The Univ. of Georgia, Athens, GA (United States)
  3. The Univ. of Georgia, Athens, GA (United States); Univ. Federal de Mato Grosso, Mato Grosso (Brazil); Univ. Federal de Minas Gerais, Minas Gerais (Brazil)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1233165
Report Number(s):
LA-UR-14-27917
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:  
1207437; SFB/TRR 102; 402091/2012-4; AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; Monte Carlo; polymer adsorption; nanotubes; adsorption; polymer phase transitions; nanowires; polymer structure; thermodynamic properties

Citation Formats

Vogel, Thomas, Gross, Jonathan, and Bachmann, Michael. Thermodynamics of the adsorption of flexible polymers on nanowires. United States: N. p., 2015. Web. doi:10.1063/1.4913959.
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Vogel, Thomas, Gross, Jonathan, & Bachmann, Michael. Thermodynamics of the adsorption of flexible polymers on nanowires. United States. https://doi.org/10.1063/1.4913959
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Vogel, Thomas, Gross, Jonathan, and Bachmann, Michael. Mon . "Thermodynamics of the adsorption of flexible polymers on nanowires". United States. https://doi.org/10.1063/1.4913959. https://www.osti.gov/servlets/purl/1233165.
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@article{osti_1233165,
title = {Thermodynamics of the adsorption of flexible polymers on nanowires},
author = {Vogel, Thomas and Gross, Jonathan and Bachmann, Michael},
abstractNote = {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.},
doi = {10.1063/1.4913959},
journal = {Journal of Chemical Physics},
number = 10,
volume = 142,
place = {United States},
year = {Mon Mar 09 00:00:00 EDT 2015},
month = {Mon Mar 09 00:00:00 EDT 2015}
}
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https://doi.org/10.1063/1.4913959
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