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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 34: Crystallization, Nucleation, Self Assembly I (joint session CPP/DY, organized by CPP)

CPP 34.4: Talk

Wednesday, March 9, 2016, 10:30–10:45, H42

Wang-Landau simulation of short single polyethylene chain's "crystallization" — •Timur Shakirov and Wolfgang Paul — University of Halle, Halle, Germany

The phase behaviour of polyethylene has been under wide investigation during the last 6 decades. But investigation of single chain crystallization is a technically difficult problem. In the case of molecular dynamics simulations, it is not so easy to distinguish kinetic and thermodynamic effects on chain folding. We present results of a Wang-Landau type Monte Carlo study at thermodynamical equilibrium of folding of a single polymer chain. Our simulations are based on a chemically realistic united atom model [1].

[1] W. Paul, D.Y. Yoon, G.D. Smith. An optimized united atom model for simulations of polymethylene melts. The Journal of chemical physics, 103(4), 1702-1709. (1995)