3 years ago

Study on the molecular models commonly used in the simulation of dilute polymeric solutions in flow

Jorge Castillo-Tejas, Juan F. J. Alvarado, Gabriela González-González

Three molecular models, commonly used in the simulation of polymeric solutions and melts were employed to describe the rheological behaviour of dilute, elastic and constant viscosity solution formed by bead-and-bond chain molecules immersed into a soft-sphere solvent. The intermolecular interactions for the three models were calculated by the Lennard-Jones potential. The differences amongst the models proceeded from the intramolecular restrictions: the simplest one is a Freely-Joined-Chain (FJC) model with harmonic bond potentials, in the second model bonds are restricted by a finite extensible non-linear elastic (FENE) potential plus a repulsive WCA potential, and the third model is conformed by the United Atom (UA) approach which includes bond, flexion and torsion potentials. Both Couette and Poiseuille flows were simulated using Non-Equilibrium Molecular Dynamics. Deformation displayed by the three chain models; defined in terms of their radius of gyration was calculated and according to results it was found that for Couette flow, the three chains exhibit similar response to deformation. In Poiseulle flow, the FJC and FENE models behave similarly but the UA model presents a larger resistance to deformation. For both flow regimes, the forces involved to deform the chains were estimated in terms of the first normal stress differences. From these estimations it was found that the UA model depicted the stiffest chain, followed by the FENE model, and last the FJC model.

Publisher URL: http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1342119

DOI: 10.1080/08927022.2017.1342119

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