Molecular dynamics simulations on fullerene surfactants with different charges at the air-water interface.
Phys Chem Chem Phys
; 22(28): 16353-16358, 2020 Jul 22.
Article
em En
| MEDLINE
| ID: mdl-32656554
ABSTRACT
The interfacial activity of fullerene surfactants at the air-water interface is studied via molecular dynamics and metadynamics simulations. Fullerene surfactants with different charges show different surface activity. Meanwhile, studies show that fullerene surfactants with zero or one positive charge show interesting interface behaviour, i.e. the hydrophobic fullerene of the fullerene surfactant with zero charge orients to bulk water while the fullerene surfactant with one positive charge can be a hydrophilic and hydrophobic rotator at the air-water interface.
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MEDLINE
Idioma:
En
Ano de publicação:
2020
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Article