Mahsa Shoarian - Department of Biomedical Engineering, Islamic Azad University, Science and Research Branch, Tehran, Iran.
Parvin Shokrollahi - Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115, Tehran, Iran..
Mohammad Atai - Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115, Tehran, Iran..
Alireza Sabet - Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115, Tehran, Iran..

Supramolecular approach to polymer composites has been shown to provide a versatile platform to generate composites with separately tunable mechanical and chemicalcharacteristics, while maintaining a key characteristic of low melt viscosity [1]. In nano-composites of supramolecularPolycaprolactone (PCLUPy)2, where UPy denotes stronglydimerising quadruple hydrogen bonding end groups with surface-modified HAp particles, HApUPy, the supramolecularoligomer–oligomer and oligomer–inorganic particle interactions lead to improved polymer/filler compatibility,uniform distribution of the bioceramic, and improvedmechanical properties [2]. On the other hand, modeling techniques are considered as powerful tools in understandingof the behavior of matter. The models are necessary to develop the theory, which is used to compare predicted behavior to experiments via simulation. This comparison isthen used to validate the theory or to improve the theory using modeling data. Similar to conventional nanocompositesystems, the development of a realistic theory of describing the structure/properties relationship of the supramolecularnanocomposites is highly dependent on accurate modeling andsimulation techniques. This report, aims at employing analytical micromechanics; e.g., Halpin-Tsai and Mori-Tanaka models, to evaluate the ability of computational mechanics in prediction of mechanical properties of our newly developed supramolecular nanocomposites [6].