A highly coarse-grained model to simulate entangled polymer melts
作者：Y.-L. Zhu, H. Liu, Z.-Y. Lu
關(guān)鍵字：Entangled polymer melts
論文來源：期刊
具體來源：The Journal of Chemical Physics, 136, 14:144903 (2012)
發(fā)表時(shí)間：2012年
We introduce a highly coarse-grained model to simulate the entangled polymer melts. In this model, a polymer chain is taken as a single coarse-grained particle, and the creation and annihilation of entanglements are regarded as stochastic events in proper time intervals according to certain rules and possibilities. We build the relationship between the probability of appearance of an entanglement between any pair of neighboring chains at a given time interval and the rate of variation of entanglements which describes the concurrence of birth and death of entanglements. The probability of disappearance of entanglements is tuned to keep the total entanglement number around the target value. This useful model can reflect many characteristics of entanglements and macroscopic properties of polymer melts. As an illustration, we apply this model to simulate the polyethylene melt of C(1000)H(2002) at 450 K and further validate this model by comparing to experimental data and other simulation results.