A comparison of model linear chain molecules with constrained and flexible bond lengths under planar Couette and extensional flows

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Title: A comparison of model linear chain molecules with constrained and flexible bond lengths under planar Couette and extensional flows
Author(s): Hunt, Thomas A.; Todd, B. D.
Abstract: We compare directly under flow two commonly used coarse grained models of linear polymers, namely the flexible finitely extensible nonlinear elastic (FENE) chain, and the freely jointed tangent sphere chain, otherwise known as the freely jointed chain. The comparison is based on viscometric, structural and dynamical properties. We use non-equilibrium molecular dynamics to simulate steady-state systems under planar Couette flow and planar extensional flow. Computed properties include shear and elongational viscosities, normal stresses, radius of gyration and end-to-end distances, order parameters, alignment angles and spin angular velocities. In all computed properties we observe very little difference between the two molecular models. Therefore, the choice of either model is suitable, though there is a computational advantage in the use of the FENE model.
Publication type: Journal article
Research centre: Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
Source: Molecular Simulation, Vol. 35, no. 14 (Dec 2009), pp. 1153-1167
Publication year: 2009
FOR Code(s): 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0306 Physical Chemistry (Incl. Structural)
Keyword(s): Elongational flow; FENE chain; Non-equilibrium molecular dynamics; Polymer melts; Shear flow
Publisher: Taylor & Francis
ISSN: 0892-7022
Publisher URL: http://dx.doi.org/10.1080/08927020902912295
Peer reviewed