Effects of the interaction range on structural phases of flexible polymers

We systematically investigate how the range of interaction between non-bonded monomers influences the formation of structural phases of elastic, flexible polymers. Massively parallel replica-exchange simulations of a generic, coarse-grained model, performed partly on graphics processing units and in...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 138; no. 7; p. 074905
Main Authors Gross, J, Neuhaus, T, Vogel, T, Bachmann, M
Format Journal Article
LanguageEnglish
Published United States 21.02.2013
Subjects
Models, Molecular
Molecular Conformation
Polymers - chemistry
Temperature
Online AccessGet more information

Cover

More Information
Summary:We systematically investigate how the range of interaction between non-bonded monomers influences the formation of structural phases of elastic, flexible polymers. Massively parallel replica-exchange simulations of a generic, coarse-grained model, performed partly on graphics processing units and in multiple-gaussian modified ensembles, pave the way for the construction of the structural phase diagram, parametrized by interaction range and temperature. Conformational transitions between gas-like, liquid, and diverse solid (pseudo) phases are identified by microcanonical statistical inflection-point analysis. We find evidence for finite-size effects that cause the crossover of "collapse" and "freezing" transitions for very short interaction ranges.
ISSN:1089-7690
DOI:10.1063/1.4790615