Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/9425
Title: A coarse-grained model based on core-oftened potentials for anomalous polymers.
Authors: Batista, Ronaldo Junio Campos
Torres, Evy Augusto Salcedo
Oliveira, Alan Barros de
Barbosa, Marcia Cristina Bernardes
Keywords: Polymers
Water
Anomaly
Issue Date: 2017
Citation: 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.
Abstract: 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.
URI: http://www.repositorio.ufop.br/handle/123456789/9425
metadata.dc.identifier.uri2: https://link.springer.com/article/10.1007/s12039-017-1311-5
ISSN: 09737103 
Appears in Collections:DEFIS - Artigos publicados em periódicos

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