高分子熔体结晶的两维计算机模拟

Two Dimensional Computer Simulation of Polymer Melts

高分子熔体结晶的两维计算机模拟胡文兵，于同隐，卜海山（复旦大学高分子科学系，复旦大学材料科学系，上海，２００４３３）关键词计算机模拟，有序相变，高分子１９５６年Ｆｌｏｒｙ［１］从平均场近似的格子模型证明：高分子链的非柔顺性会导致长链的完全有序排列．此...

The computer simulation of polymer system with limited chain length and high density was performed on a square lattice in order to study the details of the disordered vs ordered states of bulk polymers as a function of chain flexibility and temperature.The static and dynamic properties of athermal chain systems are in agreement with polymer melts.Assuming an intramolecular energy E_c and an intermolecular energy E_p,we have simulated metastable nematic ordered state and lamellar ordered state by introducing E_p/E_c=0 and E_p/E_c=l respectively.The relation of these results to the real symmetrical polymers such aspolyethylene was discussed.Also,the trends of chain regular folding were observed in these metastable ordered states.