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 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 |
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