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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. The classification of the transitions is performed by microcanonical inflection-point analysis.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [5]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  2. Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig, Postfach 100 920, D-04009 Leipzig (Germany)
  3. (United States)
  4. Soft Matter Systems Research Group, Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602 (United States)
  5. (Brazil)
Publication Date:
OSTI Identifier:
22415517
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; BORON; COMPUTERIZED SIMULATION; DIAGRAMS; DROPLETS; FLUCTUATIONS; NANOTUBES; NANOWIRES; PHASE STABILITY; POLYMERS; THERMODYNAMICS