Modelling the influence of monomer properties on hydrogen bond density in oriented, rigid copolymer systems

Abstract

In many crystalline or highly oriented polymers, hydrogen bonds contribute remarkably to the overall enthalpy of the system. The H-bond density may be regulated by the use of statistical copolymers, in which different monomer lengths modulate the distance between the localized H bonds. It has been shown that the interaction between monomer stiffness and the ratio of the monomer lengths is the most important contributory factor to the enthalpy. A simulation model has been developed and a quantitative rule for the dependence of the enthalpy on monomer stiffness and lengths was found. Owing to the complexity of the system, a direct quantitative simulation of macroscopic material properties on a molecular level is still not possible; however, the results presented here are helpful for the understanding and prediction of experimental results.