Interacciones Moleculares Entre Matrices Poliméricas De PELBD/Quitosano/PELBD-G-Acrilamida: Estudio Computacional
By using the Density Functional Theory (DFT), NBO charges and the “supermolecule”approach we have been able to determine the molecular interactions between low density linear polyethylene (LLDPE) and chitosan (Q), employing the chemical modification of PELBD with acrylamide (AAm) as a compatibilizin...
- Autores:
-
Jimenez, Juan
Marquez Brazon, Edgar Alexander
Rojas de Gascue, B
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2017
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/1776
- Acceso en línea:
- https://hdl.handle.net/11323/1776
https://repositorio.cuc.edu.co/
- Palabra clave:
- Cargas NBO
DFT
Interacciones Moleculares
Supermolécula
Quitosano
NBO Charges
Molecular Interacctions
Supermolecule
Chitosan
- Rights
- openAccess
- License
- Atribución – No comercial – Compartir igual
| Summary: | By using the Density Functional Theory (DFT), NBO charges and the “supermolecule”approach we have been able to determine the molecular interactions between low density linear polyethylene (LLDPE) and chitosan (Q), employing the chemical modification of PELBD with acrylamide (AAm) as a compatibilizing agent LLDPE-g-AAm). The obtained results indicate that in the molecules of the LLDPE/Ch blend are acting very weak intermolecular forces of Debye type, while among molecules of Q/ LLDPE-g-AAm blend may be forming a "stable" complex due to the presence of hydrogen bonds. |
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