Phase behaviour of polyethylene knotted ring chains

doi:10.1088/1674-1056/20/4/046601

Abstract The phase behaviour of polyethylene knotted ring chains is investigated by using molecular dynamics simulations. In this paper, we focus on the collapse of the polyethylene knotted ring chain, and also present the results of linear and ring chains for comparison. At high temperatures, a fully extensive knot structure is observed. The mean-square radius of gyration per bond <S>² / (Nb²) and the shape factor <$\delta$^*> depend on not only the chain length but also the knot type. With temperature decreasing, chain collapse is observed, and the collapse temperature decreases with the chain length increasing. The actual collapse transition can be determined by the specific heat capacity C_v, and the knotted ring chain undergoes gas-liquid-solid-like transition directly. The phase transition of a knotted ring chain is only one-stage collapse, which is different from the polyethylene linear and ring chains. This investigation can provide some insights into the statistical properties of knotted polymer chains.

Keywords: molecular dynamics method phase transition polyethylene knotted ring chain

Received: 18 July 2010
Revised: 03 October 2010
Accepted manuscript online:

PACS:	66.30.hk	(Polymers)
	82.35.Lr	(Physical properties of polymers)
	87.15.rp	(Polymerization)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 20574052, 20774066, 20974081, and 20934004), the Program for New Century Excellent Talents in University of the Ministry of Education of China (Grant No. NCET-05-0538), and the Ph.D. Program Foundation of the Ministry of Education of China (Grant No. 20090101110002).

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Wen Xiao-Hui(温晓会), Zhang Lin-Xi(章林溪), Xia A-Gen(夏阿根), and Chen Hong-Ping(陈宏平) Phase behaviour of polyethylene knotted ring chains 2011 Chin. Phys. B 20 046601

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Phase behaviour of polyethylene knotted ring chains

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