Journal of Nanomaterials / 2012 / Article / Tab 9

Research Article

Role of Polymer Interactions with Clays and Modifiers on Nanomechanical Properties and Crystallinity in Polymer Clay Nanocomposites

Table 9

Nonbonded energies of modifier and polymer with clay.

Component of modifier, polymer, and clay in PCNElectrostatic energy (kcal/mol)Van der waals energy (kcal/mol)Total nonbonded energy (kcal/mol)
[Col-A] [Col-B ] [Col-A + Col-B]

PBT-PCN

Clay-modifier backbone−582−282−864
Clay-modifier functional group−1255−34−1289
Clay-polymer backbone−250−108−358
Clay-polymer functional group+213−56+157

Nylon6-PCN

Clay-modifier backbone−485−297−782
Clay-modifier functional group−979−77−1056
Clay-polymer backbone−183−123−306
Clay-polymer functional group+155−62+93