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 PCN	Electrostatic 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