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Coil-globule transition in two-dimensional polymer chains in an explicit solvent.

Piotr PolanowskiAndrzej Sikorski
Published in: Soft matter (2023)
The structure of two-dimensional polymer chains in a solvent at different temperatures is still far from being fully understood. Computer simulations of high-density macromolecular systems require the use of appropriate algorithms, and therefore the simulations were carried out using the Cooperative Motion Algorithm. The polymer model studied was exactly two-dimensional, coarse-grained and based on a triangular lattice. The theta temperature and temperature of coil-to-globule transition, and critical exponents were determined. The differences between the structure of such a disk and that of a chain in a dense polymer liquid were shown.
Keyphrases
  • molecular dynamics
  • high density
  • machine learning
  • deep learning
  • ionic liquid
  • molecular dynamics simulations
  • high resolution
  • mass spectrometry
  • solid state