AN APPROXIMATION METHOD FOR SIMULATING TEMPERATURE DEPENDENCE OF POISSON’S RATIOS OF SELF-EXPANDING AUXEGENS

摘要

A combined molecular dynamics and molecular mechanics method has been developed for estimating Poisson's ratios of certain types of molecular auxetics at various temperatures. The temperature dependence of the auxeticity of a special class of molecular auxetics, namely, a self-expanding supramolecular network of auxegens containing alternating phenyl and acetylene links, is studied with use of this approximation method. The simulation results show that as temperature increases from 0 to 300 K, the auxeticity of the resulting superlattice or van der Waals network of auxegens decreases from the initial self-expandability to two negatively small Poisson ratios on the xoy plane.