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

Table 10

Nonbonded energies between individual atoms of organic modifier and clay.

Individual atoms of organic modifiers and clay	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 hydrogen	−2512	−67	−2579
Clay-modifier backbone carbon	+1930	−215	+1715
Clay-modifier functional hydrogen	−2564	−7	−2571
Clay-modifier functional nitrogen	+546	+37	+583
Clay-modifier functional oxygen	+1628	−42	+1586
Clay-modifier functional carbon	−865	−22	−887
Nylon6-PCN
Clay-modifier backbone hydrogen	−2085	−72	−2157
Clay-modifier backbone carbon	+1600	−226	+1374
Clay-modifier functional hydrogen	−2071	−7	−2078
Clay-modifier functional nitrogen	+444	−2	+442
Clay-modifier functional oxygen	+1359	−44	+1315
Clay-modifier functional carbon	−711	−24	−735