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Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study

The aim of this work was to gain insight into the effect of ethylene oxide (EO) chains on the properties of a series of nonylphenol ethoxylate (NPE) surfactants. We performed a theoretical study of NPE surfactants by means of density functional theory (DFT) and dissipative particle dynamics (DPD). B...

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Detalhes bibliográficos
Main Authors: Isidoro García-Cruz, Diego Valencia, Jorge Aburto
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2013-08-01
Colecção:Molecules
Assuntos:
DFT
DPD
Acesso em linha:http://www.mdpi.com/1420-3049/18/8/9441
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