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


Ronaldo J. C. Batista, Evy A. Salcedo Torres, Alan Barros de Oliveira, and Marcia C. B. Barbosa. 2017. “A coarse-grained model based on core-oftened potentials for anomalous polymers.” Journal of Chemical Sciences, 129, 7, Pp. 999–1003.


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.