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1 Computational Methods in Science and Technology

1 2004

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An approximation method for simulating temperature dependence of Poissonąs ratios of self - expanding auxegens

Wu H., Wei G.

Computational Methods in Science and Technology

2004

Vol. 10, nr 2

229-234

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 O 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 piane.