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Title: Thermodynamics of the adsorption of flexible polymers on nanowires

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.
ORCiD logo [1] ; ORCiD logo [2] ;  [3]
  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:
Report Number(s):
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:
1207437; SFB/TRR 102; 402091/2012-4; AC52-06NA25396
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 10; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
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
OSTI Identifier: