Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water.
J Am Chem Soc
; 135(13): 5111-7, 2013 Apr 03.
Article
em En
| MEDLINE
| ID: mdl-23480729
ABSTRACT
Atomistic molecular dynamics (MD) simulations were carried out to investigate the local dynamics of polyelectrolyte dendrimers dissolved in deuterium oxide (D2O) and its dependence on molecular charge. Enhanced segmental dynamics upon increase in molecular charge is observed, consistent with quasielastic neutron scattering (QENS) measurements. A strong coupling between the intradendrimer local hydration level and segmental dynamics is also revealed. Compelling evidence shows these findings originate from the electrostatic interaction between the hydrocarbon components of a dendrimer and the invasive water. This combined study provides fundamental insight into the dynamics of charged polyelectrolytes and the solvating water molecules.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Am Chem Soc
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Estados Unidos