화학공학소재연구정보센터
Journal of Non-Newtonian Fluid Mechanics, Vol.113, No.2-3, 73-96, 2003
Brownian dynamics simulation of reversible polymer networks under shear using a non-interacting dumbbell model
A reversible network of associative, telechelic chains is represented by a mean-field model similar to that proposed recently by Vaccaro and Marrucci [J. Non-Newtonian Fluid Mech. 92 (2000) 261]. The model contains neither the topology of the network nor explicit interactions between different chains. Instead, it consists of two separate ensembles of dumbbells. One of these ensembles represents the 'active' chains, which are connected by both ends to other chains and carry most of the stress on the system. The other ensemble represents 'dangling' chains, connected to the network by one end only. Association of dangling chains to the network, to become active, and dissociation, the reverse process, are simulated by appropriate transition rules. The stochastic differential equations for this model are solved numerically using a standard Brownian dynamics method. This circumvents the need for (questionable) closure approximations to solve analytically the equivalent Fokker-Planck equations. Under simple shear flow, this system shows the main characteristics of a reversible network of telechelic chains, e.g. a Newtonian plateau, shear thickening and shear thinning. The simulation results confirm some of the predictions of Vaccaro and Marrucci. (C) 2003 Elsevier B.V. All rights reserved.