Research Article
Role of Polymer Interactions with Clays and Modifiers on Nanomechanical Properties and Crystallinity in Polymer Clay Nanocomposites
Table 9
Nonbonded energies of modifier and polymer with clay.
|
Component of modifier, polymer, and clay in PCN | Electrostatic energy (kcal/mol) | Van der waals energy (kcal/mol) | Total nonbonded energy (kcal/mol) |
[Col-A] |
[Col-B ] |
[Col-A + Col-B] |
| PBT-PCN |
| Clay-modifier backbone | −582 | −282 | −864 | Clay-modifier functional group | −1255 | −34 | −1289 | Clay-polymer backbone | −250 | −108 | −358 | Clay-polymer functional group | +213 | −56 | +157 |
| Nylon6-PCN |
| Clay-modifier backbone | −485 | −297 | −782 | Clay-modifier functional group | −979 | −77 | −1056 | Clay-polymer backbone | −183 | −123 | −306 | Clay-polymer functional group | +155 | −62 | +93 |
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