Molecular dynamics study on the effect of molecular orientation on polymer welding

Coarse-grained molecular dynamics simulation of a bead-spring polymer model was conducted for interdiffusion of two polymer flow fronts flowing parallel to one another as would be found in a weld-line. The effect of molecular orientation of the flow fronts on the interfacial structure was simulated. It was observed that the time evolution of the interfacial thickness was suppressed by shear flow for a chain whose length was longer than entanglement length. According to the analysis of autocorrelation function of end-to-end vector, it was revealed that anisotropic motion of chain was responsible for the growth of interfacial thickness and relaxation of the chain orientation was an important mechanism to explain the effect of shear flow on the growth of interfacial thickness. From the analysis of the segment motion at the interface with taking the density profile of end beads and center beads during the diffusion, it was found that interdiffusion of the end segment was always faster than that of center segments and significantly suppressed in oriented long chain. (C) 2012 Elsevier Ltd. All rights reserved.