A coarse-grained model based on core-oftened potentials for anomalous polymers.
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2017
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Resumo
Starting from an anomalous monomeric system, where particles interact via a two-scale coresoftened
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 atmost 8 monomers.
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Polymers, Water, Anomaly
Citação
BATISTA, R. J. C. et al. A coarse-grained model based on core-oftened potentials for anomalous polymers. Journal of Chemical Sciences, v. 129, p. 999–1003, 2017. Disponível em: <https://link.springer.com/article/10.1007/s12039-017-1311-5>. Acesso em: 16 jan. 2018.