Molecular Dynamics Simulation of The Influence of the Trans-structure in the Molecular Chain Structure of Natural Rubber On Its Tensile Stress

Abstract Predicting the influence of trans -structures in the molecular chain structure of natural rubber (NR) on its tensile stress using molecular dynamics (MD) simulations. In this study, establish two all-atom models, all cis -structure model (model-1), containing 2% trans -structure and 98% cis -structure model (model-2), and calculated the cohesive energy density (CED) of the model to determine the feasibility of the model to simulate NR. Then, uniaxial tensile simulations were carried out for both models and it was found that the presence of the inverse structure reduced the tensile stresses in the models. This study is an important theoretical guide to the preparation of high-performance isoprene rubber (IR).