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

Table 11

Nonbonded energies between individual atoms of polymer and clay.

Component of polymer and clay 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
Clay-polymer aromatic hydrogen	−301	−10	−311
Clay-polymer backbone hydrogen	−380	−10	−390
Clay-polymer aromatic carbon	+188	−59	+129
Clay-polymer backbone carbon	+243	−29	+214
Clay-polymer functional hydrogen	−90	−0.2	−90.2
Clay-polymer functional oxygen	+1127	−36	1091
Clay-polymer functional carbon	−824	−20	−844
Nylon6-PCN
Clay-polymer backbone hydrogen	−1056	−19	−1075
Clay-polymer backbone carbon	+872	−104	+768
Clay-polymer functional nitrogen	+593	−27	+566
Clay-polymer functional hydrogen	−424	−2	−426
Clay-polymer functional oxygen	+589	−13	+576
Clay-polymer functional carbon	−600	−20	−620
Clay-polymer backbone hydrogen	−1056	−19	−1075