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

Table 12

Nonbonded energies between polymer and organic modifier.

Component of modifier and polymer in PCN	Electrostatic energy (kcal/mol)[Col-A]	Van der waals energy (kcal/mol)[Col-B ]	Total nonbonded energy (kcal/mol) [Col-A + Col-B]
PBT-PCN
Polymer backbone—modifier backbone	+115	−29	+86
Polymer backbone—modifier functional	+209	−10	+199
Polymer functional—modifier backbone	−132	−12	−144
Polymer functional—modifier functional	−285	+7	−278
Nylon6-PCN
Polymer backbone—modifier backbone	+58	−20	+38
Polymer backbone—modifier functional	+91	−11	+80
Polymer functional—modifier backbone	−94	−11	−105
Polymer functional—modifier functional	−264	+11	−253