A Study of the Entanglement in Systems with Periodic Boundary Conditions

作者：Panagiotou Eleni^*; Tzoumanekas Christos; Lambropoulou Sofia; Millett Kenneth C; Theodorou Doros N

来源：Progress of Theoretical Physics - Supplement, 2011, 191(191): 172-181.

DOI：10.1143/ptps.191.172

We define the local periodic linking number, LK, between two oriented closed or open chains in a system with three-dimensional periodic boundary conditions. The properties of LK indicate that it is an appropriate measure of entanglement between a collection of chains in a periodic system. Using this measure of linking to assess the extent of entanglement in a polymer melt we study the effect of CReTA algorithm on the entanglement of polyethylene chains. Our numerical results show that the statistics of the local periodic linking number observed for polymer melts before and after the application of CReTA are the same.

• 出版日期2011