Work

Influence of bonded interactions on structural phases of flexible polymers

Year: 2019

Type: article

Abstract: We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density of states obtained in advanced replica-exchange Monte Carlo simulations is analyzed by employing the recently developed generalized microcanonical inflection-point analysis method, which enables the identification of diverse structural phases and the construction of a suitably parameterized hyperphase diagram. It reveals that icosahedral phases dominate for polymers with asymmetric and narrow bond potentials, whereas polymers with symmetric and more elastic bonds tend to form amorphous structures with non-icosahedral cores. We also observe a hierarchy in the freezing transition behavior associated with the formation of the surface layer after nucleation.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5081831

Authors: Kai Qi, Benjamin Liewehr, Tomas Koci, Busara Pattanasiri, Matthew J. Williams, Michael Bachmann

Institutions: University of Georgia, Forschungszentrum Jülich, University of Rostock, Kasetsart University, Murray State University

Language: English

Topic: Material Dynamics and Properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: National Science Foundation

Award: Renewal: Cooperative Mesoscopic Transitions in Finite Systems