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Microscopic and mesoscopic results from non-equilibrium molecular dynamics modeling of fene dumbbell liquids
Journal article   Peer reviewed

Microscopic and mesoscopic results from non-equilibrium molecular dynamics modeling of fene dumbbell liquids

B.Z. Dlugogorski, M. Grmela and P.J. Carreau
Journal of Non-Newtonian Fluid Mechanics, Vol.49(1), pp.23-62
1993
DOI: https://doi.org/10.1016/0377-0257(93)85022-3
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Abstract

The microscopic and the mesoscopic results are presented for several finitely extensible non-linear elastic (FENE) dumbbell fluids investigated under imposed flow according to SLLOD dynamics. The contracted distribution functions are calculated in both position and velocity spaces, and the fluid structure is probed by two conformation tensors. It is observed that dumbbells form a variety of short and long range structures depending on the imposed shear rate and the size of a single dumbbell. The assumption of Maxwellian distributed bead velocities, which is often used in the elastic dumbbell theories, is shown not to be satisfied except at low shear rates. Under shear, the distribution of the end-to-end distances is similar to the Gibbs equilibrium distribution function in configuration space if intra-molecular interactions are much stronger than inter-molecular forces. On the average, the longest dumbbells are found at between 30° and 50° to the direction of flow, and the shortest at between -50° and -30°.

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Citation topics
2 Chemistry
2.89 Ionic, Molecular & Complex Liquids
2.89.72 Vapor-Liquid Equilibria
Web Of Science research areas
Mechanics
ESI research areas
Engineering
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