Journal of Nanomaterials / 2012 / Article / Tab 7

Research Article

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 clayElectrostatic 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