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Molecular dynamics simulations on fullerene surfactants with different charges at the air-water interface

Abstract

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. hydrophobic fullerene of fullerene surfactant with zero charge orients to water bulk while fullerene surfactant with one positive charge can be a hydrophilic and hydrophobic rotator at the air-water interface.

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Article information


Submitted
12 Apr 2020
Accepted
28 Jun 2020
First published
29 Jun 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Molecular dynamics simulations on fullerene surfactants with different charges at the air-water interface

Y. Li, Y. Wei, X. Leng, G. Liu, Q. Xia and H. Wang, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01979H

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