Two-dimensional simulations of the Brownian dynamics of polymers in a grid of topological obstacles were carried out in this study. A first model made use of the exact expression for the free energy of a chain with fixed ends interacting with an obstacle and can be used to derive the elastic force acting on the subchains of a Rouse-like model. With this model we calculated the diffusion coefficient of chains of different lengths constrained by the fixed obstacles. A second model, less rigorous but more efficient computationally, was used to simulate the chain dynamics in fast flows. In such a case, the obstacles were convected according to the shear gradient. During the simulation, the configurational changes of the chain constrained by the obstacles could be monitored and the stresses which developed were calculated. These simulations reveal important effects of the conformational fluctuations at high shear rates

Brownian dynamics of concentrated polymers in two dimensions / Ianniruberto, Giovanni; G., Marrucci; E. J., Hinch. - In: JOURNAL OF NON-NEWTONIAN FLUID MECHANICS. - ISSN 0377-0257. - STAMPA. - 76:(1998), pp. 27-42. [10.1016/S0377-0257(97)00111-0]

Brownian dynamics of concentrated polymers in two dimensions

IANNIRUBERTO, GIOVANNI;
1998

Abstract

Two-dimensional simulations of the Brownian dynamics of polymers in a grid of topological obstacles were carried out in this study. A first model made use of the exact expression for the free energy of a chain with fixed ends interacting with an obstacle and can be used to derive the elastic force acting on the subchains of a Rouse-like model. With this model we calculated the diffusion coefficient of chains of different lengths constrained by the fixed obstacles. A second model, less rigorous but more efficient computationally, was used to simulate the chain dynamics in fast flows. In such a case, the obstacles were convected according to the shear gradient. During the simulation, the configurational changes of the chain constrained by the obstacles could be monitored and the stresses which developed were calculated. These simulations reveal important effects of the conformational fluctuations at high shear rates
1998
Brownian dynamics of concentrated polymers in two dimensions / Ianniruberto, Giovanni; G., Marrucci; E. J., Hinch. - In: JOURNAL OF NON-NEWTONIAN FLUID MECHANICS. - ISSN 0377-0257. - STAMPA. - 76:(1998), pp. 27-42. [10.1016/S0377-0257(97)00111-0]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/456401
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