| 초록 |
We present a nonequilibrium Monte Carlo methodology based on expanded nonequilibrium thermodynamic formalism to simulate entangled polymeric materials undergoing steady shear flow. Motivated by the standard kinetic theory for entangled polymers, a conformation tensor based on the entanglement segment vector was adopted as structural variable that properly represents the deformed structure of the system by the flow. As a test case, we applied the GENERIC MC to C400H802 entangled linear polyethylene melts in a wide range of shear rates. Overall, the GENERIC MC is shown to predict the general trends of the nonequilibrium properties reasonably for a wide range of flow strengths. Some quantitative discrepancies in the intermediate-to-strong flow regime stem from the inherent mean-field nature of MC force field which is applied to the individual entanglement segments independently and uniformly, without accounting for any flow-induced structural or dynamical correlations. |
