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Journal of Chemical Sciences

, Volume 129, Issue 7, pp 999–1003 | Cite as

A coarse-grained model based on core-oftened potentials for anomalous polymers

  • Ronaldo J C Batista
  • Evy A Salcedo Torres
  • Alan Barros de Oliveira
  • Marcia C B Barbosa
Regular Article
  • 102 Downloads

Abstract

Starting from an anomalous monomeric system, where particles interact via a two-scale core-softened potential, we investigate how the system properties evolve inasmuch as particles are put together to form polymers whose chain size varies from 4 up to 32 monomers. We observed that the density and diffusion anomaly regions in the pressure versus temperature phase diagram of the monomeric system is smaller in the monomeric system when compared with the polymers. We also found that the polymers do not fold into themselves to form solid spheres instead they tend to maximize the chain-fluid contact. Also, Rouse and Reptation models can be employed to describe the polymers diffusive behaviour. But, in contrast to results of simulations where mere interacts via Lennard-Jones potentials, our results shown a much shorter entanglement length of at most 8 monomers.

Graphical abstract

Density and diffusion anomalies are present in the core-softened polymeric systems. The mobility of the macromolecules is Rouse-like for the small polymers and Entangle-like for the large polymers.

Keywords

Polymers anomaly water 

Notes

Acknowledgements

The authors thank the Brazilian science agencies CNPq, CAPES, and FAPEMIG and for the INCT-Fcx for the financial support. ABO and RJCB thank PROPP-UFOP for partial financial support through the Auxílio Pesquisador Custeio grant. We particularly thank Charusita Chakravarty for the fruitful discussions in the early stages of this project.

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Copyright information

© Indian Academy of Sciences 2017

Authors and Affiliations

  • Ronaldo J C Batista
    • 1
  • Evy A Salcedo Torres
    • 2
  • Alan Barros de Oliveira
    • 1
  • Marcia C B Barbosa
    • 3
  1. 1.Departamento de FísicaUniversidade Federal de Ouro PretoOuro PretoBrazil
  2. 2.Coordenadoria Especial de Física, Química e MatemáticaUniversidade Federal de Santa CatarinaAraranguáBrazil
  3. 3.Instituto de FísicaUniversidade Federal do Rio Grande do SulPorto AlegreBrazil

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