Molecular Dynamic Simulation of Polymer-Clay Nanocomposites Containing Positive ion of Adenine

In this research, the polymer-clay nanocomposites which the positive ion of adenine located between itslayers instead of sodium ion were studied by molecular dynamic methods. Energy and volume of this claywere analyzed to show the effect of central adenine on clay properties.Remarkable result which obtained is that by the volume and distance of layers is considerably depends onnature of substituent attached to Adenine. However it was shown that the volume of nanoclay is notlinearly depend on volume of substituent. On the other hand energy and volume of system was drasticallyaffected by temperature

Keywords:

Polymer Clay Nanocomposites , Adenine , Molecular Dynamics