ATOM-BASED MODELING OF AMORPHOUS 1,4-CIS-POLYBUTADIENE

The structure of amorphous 1,4-cis-polybutadiene is simulated with molecular mechanics and molecular dynamics subjected to periodic boundary conditions. All hydrogen atoms are explicitly taken into account. By means of the relaxation strategy which has been developed in this work, the low-energy states of relatively large systems can be reached within an acceptable computational time. With the five simulated structures, the distribution of bond angles, distribution of dihedral angles, and correlated distribution of pairs of neighbor dihedral angles, as well as cohesive energy, solubility parameter, and atom pair radial distribution functions, are evaluated and discussed.