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

Table 7

Nonbonded energies of individual atoms of organic modifier with clay.

Component of modifier and clay	Electrostatic energy (kcal/mol) [Col-A]	Van der waals energy (kcal/mol) [Col-B ]	Total nonbonded energy (kcal/mol) [Col-A + Col-B]
Clay-modifier backbone hydrogen	−2503	−87	−2590
Clay-modifier backbone carbon	+1954	−257	+1697
Clay-modifier functional hydrogen	−2392	−8	−2400
Clay-modifier functional nitrogen	+497	−0.5	+497
Clay-modifier functional oxygen	+1689	−48	+1641
Clay-modifier functional carbon	−890	−25	−915