Two Dimensional Computer Simulation of Polymer Melts

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (7): 1099.

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Two Dimensional Computer Simulation of Polymer Melts

HU Wen-Bing¹, YU Tong-Yin¹, BU Hai-Shan²

1. Department of Polymer Science, Fudan University, Shanghai, 200433;
2. Department of Material Science, Fudan University, Shanghai, 200433

Received:1994-02-08 Revised:1994-05-18 Online:1994-07-24 Published:1994-07-24

Abstract

Abstract: 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.

Key words: Computer simulation, Phase transition, Polymer

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HU Wen-Bing, YU Tong-Yin, BU Hai-Shan. Two Dimensional Computer Simulation of Polymer Melts[J]. Chem. J. Chinese Universities, 1994, 15(7): 1099.

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Two Dimensional Computer Simulation of Polymer Melts

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