New high-coordination lattice model for rotational isomeric state polymer chains

Abstract

New methods for coarse graining polymer chains onto lattice systems have been investigated. The mapping should take place in a rather local and exact manner to retain the specific properties of the considered polymer system. First a short overview is given of the types of lattice representations of polymer chains currently available. Secondly a method based on high-coordination lattices that has proven to be successful for mapping proteins is examined and shown to be unsuitable for interdependent bond directions. Thirdly, a new high-coordination lattice model is introduced and results of single-chain simulations are shown. These results of random walk chains, non-reversal walk chains and self-avoiding walk chains agree well with the expected theoretical values.