Atomistic molecular-dynamics simulations of the size and shape of polyethylene in hexane at infinite dilution.
Parameters characteristic of size and shape of single polyethylene chains consisting of 15-60 monomer units dissolved in hexane are calculated by use of molecular-dynamics simulations based on a fully atomistic representation of the system. Results are compared with corresponding calculations in vacuum as well as Monte Carlo simulations of coarse-grained chains. The major concern of the study is a careful check of actual limits and possibilities of atomistic simulations of global properties of polymers. As expected such simulations are still restricted to rather small chain lengths but are already large enough to obey the characteristics of polymer coils.
Zifferer
Gerhard
G
Institut für Physikalische Chemie der Universität Wien, Währinger Strasse 42, A-1090 Wien, Austria. gerhard.zifferer@univie.ac.at
Kornherr
Andreas
A