Coarse–grained molecular modeling of the microphase structure of polyurea elastomer

Minghao Liu, Jay Oswald

Research output: Contribution to journalArticle

Abstract

We present a structure–matching coarse–grained model of polyurea, similar to united atom models, in which hydrogen atoms are implicitly represented. The model was trained using iteration Boltzmann inversion and a new heuristically–determined, distance–dependent scaling function that dramatically reduces the iterations required. With its reduced complexity and accelerated dynamics, the coarse–grained model can simulate microphase separation with hard domain spacing of 5 nm, comparable to x-ray scattering measurements of similar polyurea elastomers. An analysis of the morphology of two model systems shows a large, interconnected hard domain within a multiblock system, compared to an interrupted hard phase composed of separate smaller ribbon–shaped domains in a diblock system. To analyze the topology of soft segment connectivity, we calculated their end–to–end distribution, revealing that soft segments are composed of a large population of bridge–like segments and a smaller population of loop–like segments.

Original languageEnglish (US)
Pages (from-to)1-10
Number of pages10
JournalPolymer
Volume176
DOIs
StatePublished - Aug 2 2019

Fingerprint

Elastomers
Molecular modeling
Microphase separation
Atoms
Hydrogen
Topology
polyurea
Scattering
X rays

Keywords

  • Coarse-grained model
  • Iterative Boltzmann inversion
  • Microphase separation

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

Coarse–grained molecular modeling of the microphase structure of polyurea elastomer. / Liu, Minghao; Oswald, Jay.

In: Polymer, Vol. 176, 02.08.2019, p. 1-10.

Research output: Contribution to journalArticle

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